NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
587680 |
2mmq   |
19861 | cing | 1-original | 2 | AMBER | dihedral angle |
# 674 atoms read from pdb file AGT_amber.pdb. # 2 DT ALPHA: (1 DC5 O3')-(2 DT P)-(2 DT O5')-(2 DT C5') -90.0 -30.0 &rst iat = 28, 29, 32, 33, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, rk2 = 2.0, rk3 = 2.0, &end # 3 DA ALPHA: (2 DT O3')-(3 DA P)-(3 DA O5')-(3 DA C5') -90.0 -30.0 &rst iat = 60, 61, 64, 65, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 4 DA ALPHA: (3 DA O3')-(4 DA P)-(4 DA O5')-(4 DA C5') -90.0 -30.0 &rst iat = 92, 93, 96, 97, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 6 DT ALPHA: (5 FAG O3')-(6 DT P)-(6 DT O5')-(6 DT C5') -90.0 -30.0 &rst iat = 196, 197, 200, 201, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 7 DT ALPHA: (6 DT O3')-(7 DT P)-(7 DT O5')-(7 DT C5') -90.0 -30.0 &rst iat = 228, 229, 232, 233, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 8 DT ALPHA: (7 DT O3')-(8 DT P)-(8 DT O5')-(8 DT C5') -90.0 -30.0 &rst iat = 260, 261, 264, 265, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 9 DC ALPHA: (8 DT O3')-(9 DC P)-(9 DC O5')-(9 DC C5') -90.0 -30.0 &rst iat = 292, 293, 296, 297, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 12 DG ALPHA: (11 DT5 O3')-(12 DG P)-(12 DG O5')-(12 DG C5') -90.0 -30.0 &rst iat = 385, 386, 389, 390, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 13 DA ALPHA: (12 DG O3')-(13 DA P)-(13 DA O5')-(13 DA C5') -90.0 -30.0 &rst iat = 418, 419, 422, 423, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 14 DA ALPHA: (13 DA O3')-(14 DA P)-(14 DA O5')-(14 DA C5') -90.0 -30.0 &rst iat = 450, 451, 454, 455, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 15 DA ALPHA: (14 DA O3')-(15 DA P)-(15 DA O5')-(15 DA C5') -90.0 -30.0 &rst iat = 482, 483, 486, 487, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 17 DT ALPHA: (16 DC O3')-(17 DT P)-(17 DT O5')-(17 DT C5') -90.0 -30.0 &rst iat = 544, 545, 548, 549, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 18 DT ALPHA: (17 DT O3')-(18 DT P)-(18 DT O5')-(18 DT C5') -90.0 -30.0 &rst iat = 576, 577, 580, 581, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 19 DA ALPHA: (18 DT O3')-(19 DA P)-(19 DA O5')-(19 DA C5') -90.0 -30.0 &rst iat = 608, 609, 612, 613, r1 = -91.0, r2 = -90.0, r3 = -30.0, r4 = -29.0, &end # 2 DT BETA: (2 DT P)-(2 DT O5')-(2 DT C5')-(2 DT C4') 150.0 210.0 &rst iat = 29, 32, 33, 36, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 3 DA BETA: (3 DA P)-(3 DA O5')-(3 DA C5')-(3 DA C4') 150.0 210.0 &rst iat = 61, 64, 65, 68, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 4 DA BETA: (4 DA P)-(4 DA O5')-(4 DA C5')-(4 DA C4') 150.0 210.0 &rst iat = 93, 96, 97, 100, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 6 DT BETA: (6 DT P)-(6 DT O5')-(6 DT C5')-(6 DT C4') 150.0 210.0 &rst iat = 197, 200, 201, 204, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 7 DT BETA: (7 DT P)-(7 DT O5')-(7 DT C5')-(7 DT C4') 150.0 210.0 &rst iat = 229, 232, 233, 236, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 8 DT BETA: (8 DT P)-(8 DT O5')-(8 DT C5')-(8 DT C4') 150.0 210.0 &rst iat = 261, 264, 265, 268, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 9 DC BETA: (9 DC P)-(9 DC O5')-(9 DC C5')-(9 DC C4') 150.0 210.0 &rst iat = 293, 296, 297, 300, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 12 DG BETA: (12 DG P)-(12 DG O5')-(12 DG C5')-(12 DG C4') 150.0 210.0 &rst iat = 386, 389, 390, 393, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 13 DA BETA: (13 DA P)-(13 DA O5')-(13 DA C5')-(13 DA C4') 150.0 210.0 &rst iat = 419, 422, 423, 426, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 14 DA BETA: (14 DA P)-(14 DA O5')-(14 DA C5')-(14 DA C4') 150.0 210.0 &rst iat = 451, 454, 455, 458, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 15 DA BETA: (15 DA P)-(15 DA O5')-(15 DA C5')-(15 DA C4') 150.0 210.0 &rst iat = 483, 486, 487, 490, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 17 DT BETA: (17 DT P)-(17 DT O5')-(17 DT C5')-(17 DT C4') 150.0 210.0 &rst iat = 545, 548, 549, 552, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 18 DT BETA: (18 DT P)-(18 DT O5')-(18 DT C5')-(18 DT C4') 150.0 210.0 &rst iat = 577, 580, 581, 584, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 19 DA BETA: (19 DA P)-(19 DA O5')-(19 DA C5')-(19 DA C4') 150.0 210.0 &rst iat = 609, 612, 613, 616, r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0, &end # 2 DT GAMMA: (2 DT O5')-(2 DT C5')-(2 DT C4')-(2 DT C3') 30.0 90.0 &rst iat = 32, 33, 36, 55, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 3 DA GAMMA: (3 DA O5')-(3 DA C5')-(3 DA C4')-(3 DA C3') 30.0 90.0 &rst iat = 64, 65, 68, 87, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 4 DA GAMMA: (4 DA O5')-(4 DA C5')-(4 DA C4')-(4 DA C3') 30.0 90.0 &rst iat = 96, 97, 100, 119, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 6 DT GAMMA: (6 DT O5')-(6 DT C5')-(6 DT C4')-(6 DT C3') 30.0 90.0 &rst iat = 200, 201, 204, 223, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 7 DT GAMMA: (7 DT O5')-(7 DT C5')-(7 DT C4')-(7 DT C3') 30.0 90.0 &rst iat = 232, 233, 236, 255, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 8 DT GAMMA: (8 DT O5')-(8 DT C5')-(8 DT C4')-(8 DT C3') 30.0 90.0 &rst iat = 264, 265, 268, 287, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 9 DC GAMMA: (9 DC O5')-(9 DC C5')-(9 DC C4')-(9 DC C3') 30.0 90.0 &rst iat = 296, 297, 300, 317, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 12 DG GAMMA: (12 DG O5')-(12 DG C5')-(12 DG C4')-(12 DG C3') 30.0 90.0 &rst iat = 389, 390, 393, 413, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 13 DA GAMMA: (13 DA O5')-(13 DA C5')-(13 DA C4')-(13 DA C3') 30.0 90.0 &rst iat = 422, 423, 426, 445, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 14 DA GAMMA: (14 DA O5')-(14 DA C5')-(14 DA C4')-(14 DA C3') 30.0 90.0 &rst iat = 454, 455, 458, 477, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 15 DA GAMMA: (15 DA O5')-(15 DA C5')-(15 DA C4')-(15 DA C3') 30.0 90.0 &rst iat = 486, 487, 490, 509, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 17 DT GAMMA: (17 DT O5')-(17 DT C5')-(17 DT C4')-(17 DT C3') 30.0 90.0 &rst iat = 548, 549, 552, 571, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 18 DT GAMMA: (18 DT O5')-(18 DT C5')-(18 DT C4')-(18 DT C3') 30.0 90.0 &rst iat = 580, 581, 584, 603, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 19 DA GAMMA: (19 DA O5')-(19 DA C5')-(19 DA C4')-(19 DA C3') 30.0 90.0 &rst iat = 612, 613, 616, 635, r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0, &end # 2 DT EPSILN: (2 DT C4')-(2 DT C3')-(2 DT O3')-(3 DA P) 165.0 225.0 &rst iat = 36, 55, 60, 61, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 3 DA EPSILN: (3 DA C4')-(3 DA C3')-(3 DA O3')-(4 DA P) 165.0 225.0 &rst iat = 68, 87, 92, 93, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 4 DA EPSILN: (4 DA C4')-(4 DA C3')-(4 DA O3')-(5 FAG P) 165.0 225.0 &rst iat = 100, 119, 124, 125, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 6 DT EPSILN: (6 DT C4')-(6 DT C3')-(6 DT O3')-(7 DT P) 165.0 225.0 &rst iat = 204, 223, 228, 229, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 7 DT EPSILN: (7 DT C4')-(7 DT C3')-(7 DT O3')-(8 DT P) 165.0 225.0 &rst iat = 236, 255, 260, 261, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 8 DT EPSILN: (8 DT C4')-(8 DT C3')-(8 DT O3')-(9 DC P) 165.0 225.0 &rst iat = 268, 287, 292, 293, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 9 DC EPSILN: (9 DC C4')-(9 DC C3')-(9 DC O3')-(10 DA3 P) 165.0 225.0 &rst iat = 300, 317, 322, 323, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 12 DG EPSILN: (12 DG C4')-(12 DG C3')-(12 DG O3')-(13 DA P) 165.0 225.0 &rst iat = 393, 413, 418, 419, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 13 DA EPSILN: (13 DA C4')-(13 DA C3')-(13 DA O3')-(14 DA P) 165.0 225.0 &rst iat = 426, 445, 450, 451, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 14 DA EPSILN: (14 DA C4')-(14 DA C3')-(14 DA O3')-(15 DA P) 165.0 225.0 &rst iat = 458, 477, 482, 483, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 15 DA EPSILN: (15 DA C4')-(15 DA C3')-(15 DA O3')-(16 DC P) 165.0 225.0 &rst iat = 490, 509, 514, 515, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 17 DT EPSILN: (17 DT C4')-(17 DT C3')-(17 DT O3')-(18 DT P) 165.0 225.0 &rst iat = 552, 571, 576, 577, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 18 DT EPSILN: (18 DT C4')-(18 DT C3')-(18 DT O3')-(19 DA P) 165.0 225.0 &rst iat = 584, 603, 608, 609, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 19 DA EPSILN: (19 DA C4')-(19 DA C3')-(19 DA O3')-(20 DG3 P) 165.0 225.0 &rst iat = 616, 635, 640, 641, r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0, &end # 2 DT ZETA: (2 DT C3')-(2 DT O3')-(3 DA P)-(3 DA O5') -135.0 -75.0 &rst iat = 55, 60, 61, 64, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 3 DA ZETA: (3 DA C3')-(3 DA O3')-(4 DA P)-(4 DA O5') -135.0 -75.0 &rst iat = 87, 92, 93, 96, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 4 DA ZETA: (4 DA C3')-(4 DA O3')-(5 FAG P)-(5 FAG O5') -135.0 -75.0 &rst iat = 119, 124, 125, 128, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 6 DT ZETA: (6 DT C3')-(6 DT O3')-(7 DT P)-(7 DT O5') -135.0 -75.0 &rst iat = 223, 228, 229, 232, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 7 DT ZETA: (7 DT C3')-(7 DT O3')-(8 DT P)-(8 DT O5') -135.0 -75.0 &rst iat = 255, 260, 261, 264, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 8 DT ZETA: (8 DT C3')-(8 DT O3')-(9 DC P)-(9 DC O5') -135.0 -75.0 &rst iat = 287, 292, 293, 296, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 9 DC ZETA: (9 DC C3')-(9 DC O3')-(10 DA3 P)-(10 DA3 O5') -135.0 -75.0 &rst iat = 317, 322, 323, 326, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 12 DG ZETA: (12 DG C3')-(12 DG O3')-(13 DA P)-(13 DA O5') -135.0 -75.0 &rst iat = 413, 418, 419, 422, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 13 DA ZETA: (13 DA C3')-(13 DA O3')-(14 DA P)-(14 DA O5') -135.0 -75.0 &rst iat = 445, 450, 451, 454, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 14 DA ZETA: (14 DA C3')-(14 DA O3')-(15 DA P)-(15 DA O5') -135.0 -75.0 &rst iat = 477, 482, 483, 486, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 15 DA ZETA: (15 DA C3')-(15 DA O3')-(16 DC P)-(16 DC O5') -135.0 -75.0 &rst iat = 509, 514, 515, 518, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 17 DT ZETA: (17 DT C3')-(17 DT O3')-(18 DT P)-(18 DT O5') -135.0 -75.0 &rst iat = 571, 576, 577, 580, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 18 DT ZETA: (18 DT C3')-(18 DT O3')-(19 DA P)-(19 DA O5') -135.0 -75.0 &rst iat = 603, 608, 609, 612, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 19 DA ZETA: (19 DA C3')-(19 DA O3')-(20 DG3 P)-(20 DG3 O5') -135.0 -75.0 &rst iat = 635, 640, 641, 644, r1 = -136.0, r2 = -135.0, r3 = -75.0, r4 = -74.0, &end # 674 atoms read from pdb file AGT_amber.pdb. # 2 DT NU0: (2 DT C4')-(2 DT O4')-(2 DT C1')-(2 DT C2') -52.1 -22.1 &rst iat = 36, 38, 39, 57, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, rk2 = 2.0, rk3 = 2.0, &end # 2 DT NU1: (2 DT O4')-(2 DT C1')-(2 DT C2')-(2 DT C3') 15.0 45.0 &rst iat = 38, 39, 57, 55, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 2 DT NU2: (2 DT C1')-(2 DT C2')-(2 DT C3')-(2 DT C4') -27.4 2.6 &rst iat = 39, 57, 55, 36, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 2 DT NU3: (2 DT C2')-(2 DT C3')-(2 DT C4')-(2 DT O4') -25.0 5.0 &rst iat = 57, 55, 36, 38, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 2 DT NU4: (2 DT C3')-(2 DT C4')-(2 DT O4')-(2 DT C1') 13.5 43.5 &rst iat = 55, 36, 38, 39, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 3 DA NU0: (3 DA C4')-(3 DA O4')-(3 DA C1')-(3 DA C2') -43.9 -13.9 &rst iat = 68, 70, 71, 89, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 3 DA NU1: (3 DA O4')-(3 DA C1')-(3 DA C2')-(3 DA C3') 22.2 52.2 &rst iat = 70, 71, 89, 87, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 3 DA NU2: (3 DA C1')-(3 DA C2')-(3 DA C3')-(3 DA C4') -44.6 -14.6 &rst iat = 71, 89, 87, 68, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 3 DA NU3: (3 DA C2')-(3 DA C3')-(3 DA C4')-(3 DA O4') -3.2 26.8 &rst iat = 89, 87, 68, 70, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 3 DA NU4: (3 DA C3')-(3 DA C4')-(3 DA O4')-(3 DA C1') -4.4 25.6 &rst iat = 87, 68, 70, 71, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end # 4 DA NU0: (4 DA C4')-(4 DA O4')-(4 DA C1')-(4 DA C2') -43.9 -13.9 &rst iat = 100, 102, 103, 121, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 4 DA NU1: (4 DA O4')-(4 DA C1')-(4 DA C2')-(4 DA C3') 22.2 52.2 &rst iat = 102, 103, 121, 119, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 4 DA NU2: (4 DA C1')-(4 DA C2')-(4 DA C3')-(4 DA C4') -44.6 -14.6 &rst iat = 103, 121, 119, 100, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 4 DA NU3: (4 DA C2')-(4 DA C3')-(4 DA C4')-(4 DA O4') -3.2 26.8 &rst iat = 121, 119, 100, 102, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 4 DA NU4: (4 DA C3')-(4 DA C4')-(4 DA O4')-(4 DA C1') -4.4 25.6 &rst iat = 119, 100, 102, 103, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end # 6 DT NU0: (6 DT C4')-(6 DT O4')-(6 DT C1')-(6 DT C2') -52.1 -22.1 &rst iat = 204, 206, 207, 225, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, &end # 6 DT NU1: (6 DT O4')-(6 DT C1')-(6 DT C2')-(6 DT C3') 15.0 45.0 &rst iat = 206, 207, 225, 223, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 6 DT NU2: (6 DT C1')-(6 DT C2')-(6 DT C3')-(6 DT C4') -27.4 2.6 &rst iat = 207, 225, 223, 204, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 6 DT NU3: (6 DT C2')-(6 DT C3')-(6 DT C4')-(6 DT O4') -25.0 5.0 &rst iat = 225, 223, 204, 206, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 6 DT NU4: (6 DT C3')-(6 DT C4')-(6 DT O4')-(6 DT C1') 13.5 43.5 &rst iat = 223, 204, 206, 207, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 7 DT NU0: (7 DT C4')-(7 DT O4')-(7 DT C1')-(7 DT C2') -52.1 -22.1 &rst iat = 236, 238, 239, 257, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, &end # 7 DT NU1: (7 DT O4')-(7 DT C1')-(7 DT C2')-(7 DT C3') 15.0 45.0 &rst iat = 238, 239, 257, 255, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 7 DT NU2: (7 DT C1')-(7 DT C2')-(7 DT C3')-(7 DT C4') -27.4 2.6 &rst iat = 239, 257, 255, 236, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 7 DT NU3: (7 DT C2')-(7 DT C3')-(7 DT C4')-(7 DT O4') -25.0 5.0 &rst iat = 257, 255, 236, 238, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 7 DT NU4: (7 DT C3')-(7 DT C4')-(7 DT O4')-(7 DT C1') 13.5 43.5 &rst iat = 255, 236, 238, 239, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 8 DT NU0: (8 DT C4')-(8 DT O4')-(8 DT C1')-(8 DT C2') -52.1 -22.1 &rst iat = 268, 270, 271, 289, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, &end # 8 DT NU1: (8 DT O4')-(8 DT C1')-(8 DT C2')-(8 DT C3') 15.0 45.0 &rst iat = 270, 271, 289, 287, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 8 DT NU2: (8 DT C1')-(8 DT C2')-(8 DT C3')-(8 DT C4') -27.4 2.6 &rst iat = 271, 289, 287, 268, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 8 DT NU3: (8 DT C2')-(8 DT C3')-(8 DT C4')-(8 DT O4') -25.0 5.0 &rst iat = 289, 287, 268, 270, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 8 DT NU4: (8 DT C3')-(8 DT C4')-(8 DT O4')-(8 DT C1') 13.5 43.5 &rst iat = 287, 268, 270, 271, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 9 DC NU0: (9 DC C4')-(9 DC O4')-(9 DC C1')-(9 DC C2') -44.7 -14.7 &rst iat = 300, 302, 303, 319, r1 = -45.7, r2 = -44.7, r3 = -14.7, r4 = -13.7, &end # 9 DC NU1: (9 DC O4')-(9 DC C1')-(9 DC C2')-(9 DC C3') 18.1 48.1 &rst iat = 302, 303, 319, 317, r1 = 17.1, r2 = 18.1, r3 = 48.1, r4 = 49.1, &end # 9 DC NU2: (9 DC C1')-(9 DC C2')-(9 DC C3')-(9 DC C4') -37.2 -6.7 &rst iat = 303, 319, 317, 300, r1 = -38.2, r2 = -37.2, r3 = -6.7, r4 = -5.7, &end # 9 DC NU3: (9 DC C2')-(9 DC C3')-(9 DC C4')-(9 DC O4') -16.9 24.2 &rst iat = 319, 317, 300, 302, r1 = -17.9, r2 = -16.9, r3 = 24.2, r4 = 25.2, &end # 9 DC NU4: (9 DC C3')-(9 DC C4')-(9 DC O4')-(9 DC C1') -1.9 34.0 &rst iat = 317, 300, 302, 303, r1 = -2.9, r2 = -1.9, r3 = 34.0, r4 = 35.0, &end # 12 DG NU0: (12 DG C4')-(12 DG O4')-(12 DG C1')-(12 DG C2') -44.7 -14.7 &rst iat = 393, 395, 396, 415, r1 = -45.7, r2 = -44.7, r3 = -14.7, r4 = -13.7, &end # 12 DG NU1: (12 DG O4')-(12 DG C1')-(12 DG C2')-(12 DG C3') 18.1 48.1 &rst iat = 395, 396, 415, 413, r1 = 17.1, r2 = 18.1, r3 = 48.1, r4 = 49.1, &end # 12 DG NU2: (12 DG C1')-(12 DG C2')-(12 DG C3')-(12 DG C4') -37.2 -6.7 &rst iat = 396, 415, 413, 393, r1 = -38.2, r2 = -37.2, r3 = -6.7, r4 = -5.7, &end # 12 DG NU3: (12 DG C2')-(12 DG C3')-(12 DG C4')-(12 DG O4') -16.9 24.2 &rst iat = 415, 413, 393, 395, r1 = -17.9, r2 = -16.9, r3 = 24.2, r4 = 25.2, &end # 12 DG NU4: (12 DG C3')-(12 DG C4')-(12 DG O4')-(12 DG C1') -1.9 34.0 &rst iat = 413, 393, 395, 396, r1 = -2.9, r2 = -1.9, r3 = 34.0, r4 = 35.0, &end # 13 DA NU0: (13 DA C4')-(13 DA O4')-(13 DA C1')-(13 DA C2') -43.9 -13.9 &rst iat = 426, 428, 429, 447, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 13 DA NU1: (13 DA O4')-(13 DA C1')-(13 DA C2')-(13 DA C3') 22.2 52.2 &rst iat = 428, 429, 447, 445, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 13 DA NU2: (13 DA C1')-(13 DA C2')-(13 DA C3')-(13 DA C4') -44.6 -14.6 &rst iat = 429, 447, 445, 426, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 13 DA NU3: (13 DA C2')-(13 DA C3')-(13 DA C4')-(13 DA O4') -3.2 26.8 &rst iat = 447, 445, 426, 428, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 13 DA NU4: (13 DA C3')-(13 DA C4')-(13 DA O4')-(13 DA C1') -4.4 25.6 &rst iat = 445, 426, 428, 429, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end # 14 DA NU0: (14 DA C4')-(14 DA O4')-(14 DA C1')-(14 DA C2') -43.9 -13.9 &rst iat = 458, 460, 461, 479, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 14 DA NU1: (14 DA O4')-(14 DA C1')-(14 DA C2')-(14 DA C3') 22.2 52.2 &rst iat = 460, 461, 479, 477, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 14 DA NU2: (14 DA C1')-(14 DA C2')-(14 DA C3')-(14 DA C4') -44.6 -14.6 &rst iat = 461, 479, 477, 458, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 14 DA NU3: (14 DA C2')-(14 DA C3')-(14 DA C4')-(14 DA O4') -3.2 26.8 &rst iat = 479, 477, 458, 460, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 14 DA NU4: (14 DA C3')-(14 DA C4')-(14 DA O4')-(14 DA C1') -4.4 25.6 &rst iat = 477, 458, 460, 461, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end # 15 DA NU0: (15 DA C4')-(15 DA O4')-(15 DA C1')-(15 DA C2') -43.9 -13.9 &rst iat = 490, 492, 493, 511, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 15 DA NU1: (15 DA O4')-(15 DA C1')-(15 DA C2')-(15 DA C3') 22.2 52.2 &rst iat = 492, 493, 511, 509, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 15 DA NU2: (15 DA C1')-(15 DA C2')-(15 DA C3')-(15 DA C4') -44.6 -14.6 &rst iat = 493, 511, 509, 490, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 15 DA NU3: (15 DA C2')-(15 DA C3')-(15 DA C4')-(15 DA O4') -3.2 26.8 &rst iat = 511, 509, 490, 492, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 15 DA NU4: (15 DA C3')-(15 DA C4')-(15 DA O4')-(15 DA C1') -4.4 25.6 &rst iat = 509, 490, 492, 493, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end # 17 DT NU0: (17 DT C4')-(17 DT O4')-(17 DT C1')-(17 DT C2') -52.1 -22.1 &rst iat = 552, 554, 555, 573, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, &end # 17 DT NU1: (17 DT O4')-(17 DT C1')-(17 DT C2')-(17 DT C3') 15.0 45.0 &rst iat = 554, 555, 573, 571, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 17 DT NU2: (17 DT C1')-(17 DT C2')-(17 DT C3')-(17 DT C4') -27.4 2.6 &rst iat = 555, 573, 571, 552, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 17 DT NU3: (17 DT C2')-(17 DT C3')-(17 DT C4')-(17 DT O4') -25.0 5.0 &rst iat = 573, 571, 552, 554, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 17 DT NU4: (17 DT C3')-(17 DT C4')-(17 DT O4')-(17 DT C1') 13.5 43.5 &rst iat = 571, 552, 554, 555, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 18 DT NU0: (18 DT C4')-(18 DT O4')-(18 DT C1')-(18 DT C2') -52.1 -22.1 &rst iat = 584, 586, 587, 605, r1 = -53.1, r2 = -52.1, r3 = -22.1, r4 = -21.1, &end # 18 DT NU1: (18 DT O4')-(18 DT C1')-(18 DT C2')-(18 DT C3') 15.0 45.0 &rst iat = 586, 587, 605, 603, r1 = 14.0, r2 = 15.0, r3 = 45.0, r4 = 46.0, &end # 18 DT NU2: (18 DT C1')-(18 DT C2')-(18 DT C3')-(18 DT C4') -27.4 2.6 &rst iat = 587, 605, 603, 584, r1 = -28.4, r2 = -27.4, r3 = 2.6, r4 = 3.6, &end # 18 DT NU3: (18 DT C2')-(18 DT C3')-(18 DT C4')-(18 DT O4') -25.0 5.0 &rst iat = 605, 603, 584, 586, r1 = -26.0, r2 = -25.0, r3 = 5.0, r4 = 6.0, &end # 18 DT NU4: (18 DT C3')-(18 DT C4')-(18 DT O4')-(18 DT C1') 13.5 43.5 &rst iat = 603, 584, 586, 587, r1 = 12.5, r2 = 13.5, r3 = 43.5, r4 = 44.5, &end # 19 DA NU0: (19 DA C4')-(19 DA O4')-(19 DA C1')-(19 DA C2') -43.9 -13.9 &rst iat = 616, 618, 619, 637, r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9, &end # 19 DA NU1: (19 DA O4')-(19 DA C1')-(19 DA C2')-(19 DA C3') 22.2 52.2 &rst iat = 618, 619, 637, 635, r1 = 21.2, r2 = 22.2, r3 = 52.2, r4 = 53.2, &end # 19 DA NU2: (19 DA C1')-(19 DA C2')-(19 DA C3')-(19 DA C4') -44.6 -14.6 &rst iat = 619, 637, 635, 616, r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6, &end # 19 DA NU3: (19 DA C2')-(19 DA C3')-(19 DA C4')-(19 DA O4') -3.2 26.8 &rst iat = 637, 635, 616, 618, r1 = -4.2, r2 = -3.2, r3 = 26.8, r4 = 27.8, &end # 19 DA NU4: (19 DA C3')-(19 DA C4')-(19 DA O4')-(19 DA C1') -4.4 25.6 &rst iat = 635, 616, 618, 619, r1 = -5.4, r2 = -4.4, r3 = 25.6, r4 = 26.6, &end
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