# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 19:53:25 2020
#   Inital geometry file: a 220 line input string
#   Ligand name: "~{N}-[(2~{R})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 6NV  6NV  "~{N}-[(2~{R})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide"
  ligand  88  45  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6NV
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 6NV  N1   N  NH1   0  -0.627   0.4442   1.2048   1.3579
 6NV  C4   C  CR6   0   0.123   0.8521   4.1454   1.1068
 6NV  C5   C  CR16  0  -0.283   0.8602   4.8205  -0.1141
 6NV  C6   C  CR16  0  -0.328  -0.1556   5.6882  -0.4656
 6NV  C7   C  CR6   0   0.363  -1.2267   5.9040   0.4047
 6NV  C10  C  CR16  0  -0.366  -1.2520   5.2399   1.6270
 6NV  C15  C  CH1   0  -0.110   4.5553  -0.5609   0.0853
 6NV  C17  C  CR6   0   0.151   2.6891  -2.2435  -0.0032
 6NV  C20  C  CR16  0  -0.275   0.2136  -2.8772   1.1397
 6NV  C21  C  CR16  0  -0.238   0.2718  -2.2183  -0.0803
 6NV  C22  C  CR16  0  -0.310   1.5012  -1.9029  -0.6439
 6NV  C26  C  CH3   0  -0.672   7.3999  -1.5236   0.7354
 6NV  C30  C  CR5   0   0.022  -4.6381  -3.3102  -0.4742
 6NV  C31  C  CR5   0   0.041  -5.5252  -3.3623  -1.5051
 6NV  C32  C  C1    0  -0.274  -6.1932  -4.4550  -2.1630
 6NV  C33  C  C1    0  -0.265  -7.0436  -4.2127  -3.1714
 6NV  C34  C  CH2   0  -0.526  -7.3464  -2.8384  -3.6670
 6NV  C35  C  C1    0  -0.297  -6.6299  -1.7385  -2.9730
 6NV  C36  C  CR5   0   0.150  -5.7811  -1.9970  -1.9665
 6NV  C37  C  CR15  0  -0.345  -4.9743  -1.1170  -1.1536
 6NV  C38  C  CR5   0  -0.085  -4.2976  -1.8991  -0.2694
 6NV  O40  O  O     0  -0.491  -3.3494  -1.9573   1.8992
 6NV  N41  N  NH1   0  -0.646  -2.6817  -0.3186   0.4924
 6NV  C42  C  CH1   0  -0.208  -1.8013   0.3398   1.4226
 6NV  C43  C  CH3   0  -0.642  -2.5323   1.4008   2.2483
 6NV  C44  C  C     0   0.575  -0.6581   0.9697   0.6314
 6NV  O45  O  O     0  -0.480  -0.7744   1.2511  -0.5502
 6NV  C2   C  CH1   0  -0.213   1.6518   1.7866   0.8282
 6NV  C3   C  CH2   0  -0.516   1.9360   3.1649   1.4442
 6NV  C11  C  CR16  0  -0.293  -0.2162   4.3735   1.9617
 6NV  O8   O  O2    0  -0.473  -2.1743   6.7661  -0.0164
 6NV  C9   C  CH3   0  -0.434  -3.2869   7.0046   0.8207
 6NV  C12  C  C     0   0.585   2.8020   0.8292   1.1253
 6NV  O13  O  O     0  -0.478   3.0176   0.4579   2.2666
 6NV  N14  N  NH1   0  -0.655   3.5410   0.4762   0.0590
 6NV  C16  C  CH2   0  -0.551   4.0192  -1.8403  -0.5754
 6NV  C18  C  CR16  0  -0.288   2.6184  -2.9130   1.2161
 6NV  C19  C  CR16  0  -0.240   1.3931  -3.2294   1.7845
 6NV  C23  C  CH1   0   0.076   5.8228  -0.0150  -0.5876
 6NV  O24  O  OH1   0  -0.670   6.2700   1.1418   0.0815
 6NV  C25  C  CH1   0  -0.310   6.9761  -1.0160  -0.6402
 6NV  C27  C  CH2   0  -0.123   8.1510  -0.4064  -1.3981
 6NV  O28  O  OH1   0  -0.675   9.0805  -1.4283  -1.6898
 6NV  H1   H  HNH1  0   0.400   0.4724   0.8930   2.3167
 6NV  H2   H  HCR6  0   0.247   1.6803   4.6679  -0.8067
 6NV  H3   H  HCR6  0   0.258  -0.1273   6.2075  -1.4157
 6NV  H4   H  HCR6  0   0.274  -2.0622   5.3786   2.3301
 6NV  H5   H  HCH1  0   0.265   4.7650  -0.7650   1.1361
 6NV  H6   H  HCR6  0   0.249  -0.7445  -3.1116   1.5858
 6NV  H7   H  HCR6  0   0.245  -0.6411  -1.9430  -0.5931
 6NV  H8   H  HCR6  0   0.244   1.5350  -1.3844  -1.5954
 6NV  H9   H  HCH3  0   0.239   8.2037  -2.2526   0.6454
 6NV  H10  H  HCH3  0   0.225   7.7591  -0.7079   1.3644
 6NV  H11  H  HCH3  0   0.228   6.5805  -2.0143   1.2623
 6NV  H12  H  HCH3  0   0.235  -2.9737  -4.4561   0.2464
 6NV  H13  H  HCH3  0   0.244  -4.3404  -4.4265   1.3393
 6NV  H14  H  HCH3  0   0.238  -4.4065  -5.4075  -0.1233
 6NV  H16  H  H     0   0.256  -7.5500  -5.0315  -3.6668
 6NV  H17  H  HCH2  0   0.284  -7.1389  -2.7724  -4.7434
 6NV  H18  H  HCH2  0   0.284  -8.4270  -2.6492  -3.6084
 6NV  H19  H  H     0   0.275  -6.8132  -0.7239  -3.3087
 6NV  H20  H  HCR5  0   0.260  -4.9566  -0.0391  -1.2287
 6NV  H21  H  HNH1  0   0.403  -2.7269   0.0557  -0.4433
 6NV  H22  H  HCH1  0   0.276  -1.3848  -0.4137   2.0948
 6NV  H23  H  HCH3  0   0.235  -2.9417   2.1803   1.6054
 6NV  H24  H  HCH3  0   0.250  -3.3512   0.9393   2.7989
 6NV  H25  H  HCH3  0   0.237  -1.8664   1.8707   2.9716
 6NV  H26  H  HCH1  0   0.286   1.5124   1.9036  -0.2467
 6NV  H27  H  HCH2  0   0.262   2.8981   3.5199   1.0646
 6NV  H28  H  HCH2  0   0.260   2.0422   3.0587   2.5261
 6NV  H29  H  HCR6  0   0.247  -0.2531   3.8703   2.9205
 6NV  H30  H  HCH3  0   0.258  -3.9224   7.7149   0.2974
 6NV  H31  H  HCH3  0   0.226  -3.8607   6.0932   1.0090
 6NV  H32  H  HCH3  0   0.226  -2.9930   7.4387   1.7802
 6NV  H33  H  HNH1  0   0.400   3.2124   0.7655  -0.8509
 6NV  H34  H  HCH2  0   0.253   3.9302  -1.6832  -1.6546
 6NV  H35  H  HCH2  0   0.264   4.7443  -2.6446  -0.4333
 6NV  H36  H  HCR6  0   0.242   3.5337  -3.1869   1.7293
 6NV  H37  H  HCR6  0   0.251   1.3576  -3.7510   2.7327
 6NV  H38  H  HCH1  0   0.207   5.5559   0.2275  -1.6303
 6NV  H39  H  HOH1  0   0.447   5.5489   1.7802   0.0877
 6NV  H40  H  HCH1  0   0.245   6.6250  -1.8640  -1.2390
 6NV  H41  H  HCH2  0   0.194   7.7811   0.0634  -2.3208
 6NV  H42  H  HCH2  0   0.196   8.6083   0.3863  -0.7942
 6NV  H43  H  HOH1  0   0.453   9.8581  -1.0228  -2.0829
 6NV  C39  C  C     0   0.522  -3.4072  -1.4056   0.8061
 6NV  H15  H  H     0   0.245  -6.0096  -5.4722  -1.8376
 6NV  C29  C  CH3   0  -0.737  -4.0651  -4.4573   0.2852

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 6NV  C25  C23  single    1.528  0.020  1.528
 6NV  C25  C26  single    1.526  0.020  1.526
 6NV  C25  C27  single    1.525  0.020  1.525
 6NV  C23  O24  single    1.409  0.020  1.409
 6NV  C23  C15  single    1.535  0.020  1.535
 6NV  C27  O28  single    1.412  0.020  1.412
 6NV  C16  C15  single    1.536  0.020  1.536
 6NV  C16  C17  single    1.503  0.020  1.503
 6NV  C18  C17  aromatic  1.393  0.020  1.393
 6NV  C18  C19  aromatic  1.387  0.020  1.387
 6NV  C15  N14  single    1.451  0.020  1.451
 6NV  C17  C22  aromatic  1.392  0.020  1.392
 6NV  C19  C20  aromatic  1.390  0.020  1.390
 6NV  C22  C21  aromatic  1.389  0.020  1.389
 6NV  C20  C21  aromatic  1.388  0.020  1.388
 6NV  N14  C12  single    1.345  0.020  1.345
 6NV  O13  C12  double    1.219  0.020  1.219
 6NV  C12  C2   single    1.526  0.020  1.526
 6NV  C2   C3   single    1.536  0.020  1.536
 6NV  C2   N1   single    1.441  0.020  1.441
 6NV  C3   C4   single    1.500  0.020  1.500
 6NV  C5   C4   aromatic  1.395  0.020  1.395
 6NV  C5   C6   aromatic  1.381  0.020  1.381
 6NV  C4   C11  aromatic  1.387  0.020  1.387
 6NV  C6   C7   aromatic  1.397  0.020  1.397
 6NV  N1   C44  single    1.341  0.020  1.341
 6NV  O45  C44  double    1.220  0.020  1.220
 6NV  C44  C42  single    1.526  0.020  1.526
 6NV  C11  C10  aromatic  1.391  0.020  1.391
 6NV  C7   C10  aromatic  1.391  0.020  1.391
 6NV  C7   O8   single    1.348  0.020  1.348
 6NV  O8   C9   single    1.413  0.020  1.413
 6NV  C43  C42  single    1.530  0.020  1.530
 6NV  C42  N41  single    1.440  0.020  1.440
 6NV  N41  C39  single    1.344  0.020  1.344
 6NV  O40  C39  double    1.226  0.020  1.226
 6NV  C39  C38  single    1.481  0.020  1.481
 6NV  C38  C37  double    1.361  0.020  1.361
 6NV  C38  C30  single    1.466  0.020  1.466
 6NV  C37  C36  single    1.444  0.020  1.444
 6NV  C30  C29  single    1.490  0.020  1.490
 6NV  C30  C31  double    1.361  0.020  1.361
 6NV  C36  C31  single    1.464  0.020  1.464
 6NV  C36  C35  double    1.342  0.020  1.342
 6NV  C31  C32  single    1.440  0.020  1.440
 6NV  C35  C34  single    1.485  0.020  1.485
 6NV  C32  C33  double    1.341  0.020  1.341
 6NV  C34  C33  single    1.492  0.020  1.492
 6NV  N1   H1   single    0.860  0.020  1.020
 6NV  C5   H2   single    0.930  0.020  1.080
 6NV  C6   H3   single    0.930  0.020  1.080
 6NV  C10  H4   single    0.930  0.020  1.080
 6NV  C15  H5   single    0.970  0.020  1.090
 6NV  C20  H6   single    0.930  0.020  1.080
 6NV  C21  H7   single    0.930  0.020  1.080
 6NV  C22  H8   single    0.930  0.020  1.080
 6NV  C26  H9   single    0.970  0.020  1.090
 6NV  C26  H10  single    0.970  0.020  1.090
 6NV  C26  H11  single    0.970  0.020  1.090
 6NV  C29  H12  single    0.970  0.020  1.090
 6NV  C29  H13  single    0.970  0.020  1.090
 6NV  C29  H14  single    0.970  0.020  1.090
 6NV  C32  H15  single    0.930  0.020  1.080
 6NV  C33  H16  single    0.930  0.020  1.080
 6NV  C34  H17  single    0.970  0.020  1.090
 6NV  C34  H18  single    0.970  0.020  1.090
 6NV  C35  H19  single    0.930  0.020  1.080
 6NV  C37  H20  single    0.930  0.020  1.080
 6NV  N41  H21  single    0.860  0.020  1.020
 6NV  C42  H22  single    0.970  0.020  1.090
 6NV  C43  H23  single    0.970  0.020  1.090
 6NV  C43  H24  single    0.970  0.020  1.090
 6NV  C43  H25  single    0.970  0.020  1.090
 6NV  C2   H26  single    0.970  0.020  1.090
 6NV  C3   H27  single    0.970  0.020  1.090
 6NV  C3   H28  single    0.970  0.020  1.090
 6NV  C11  H29  single    0.930  0.020  1.080
 6NV  C9   H30  single    0.970  0.020  1.090
 6NV  C9   H31  single    0.970  0.020  1.090
 6NV  C9   H32  single    0.970  0.020  1.090
 6NV  N14  H33  single    0.860  0.020  1.020
 6NV  C16  H34  single    0.970  0.020  1.090
 6NV  C16  H35  single    0.970  0.020  1.090
 6NV  C18  H36  single    0.930  0.020  1.080
 6NV  C19  H37  single    0.930  0.020  1.080
 6NV  C23  H38  single    0.970  0.020  1.090
 6NV  O24  H39  single    0.850  0.020  0.980
 6NV  C25  H40  single    0.970  0.020  1.090
 6NV  C27  H41  single    0.970  0.020  1.090
 6NV  C27  H42  single    0.970  0.020  1.090
 6NV  O28  H43  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 6NV  H1   N1   C2   116.79  3.000
 6NV  H1   N1   C44  118.93  3.000
 6NV  C2   N1   C44  124.08  3.000
 6NV  C11  C4   C3   121.69  3.000
 6NV  C11  C4   C5   117.66  3.000
 6NV  C3   C4   C5   120.59  3.000
 6NV  H2   C5   C6   118.82  3.000
 6NV  H2   C5   C4   119.69  3.000
 6NV  C6   C5   C4   121.49  3.000
 6NV  H3   C6   C7   119.50  3.000
 6NV  H3   C6   C5   120.34  3.000
 6NV  C7   C6   C5   120.16  3.000
 6NV  O8   C7   C10  124.53  3.000
 6NV  O8   C7   C6   116.30  3.000
 6NV  C10  C7   C6   119.18  3.000
 6NV  H4   C10  C11  118.76  3.000
 6NV  H4   C10  C7   121.56  3.000
 6NV  C11  C10  C7   119.68  3.000
 6NV  H5   C15  C23  109.27  3.000
 6NV  H5   C15  C16  109.00  3.000
 6NV  C23  C15  C16  113.31  3.000
 6NV  H5   C15  N14  106.59  3.000
 6NV  C16  C15  N14  110.09  3.000
 6NV  C23  C15  N14  108.36  3.000
 6NV  C18  C17  C16  120.48  3.000
 6NV  C18  C17  C22  118.50  3.000
 6NV  C16  C17  C22  120.95  3.000
 6NV  H6   C20  C19  120.34  3.000
 6NV  H6   C20  C21  120.14  3.000
 6NV  C19  C20  C21  119.52  3.000
 6NV  H7   C21  C22  119.77  3.000
 6NV  H7   C21  C20  120.12  3.000
 6NV  C22  C21  C20  120.11  3.000
 6NV  H8   C22  C21  119.50  3.000
 6NV  H8   C22  C17  119.63  3.000
 6NV  C21  C22  C17  120.87  3.000
 6NV  H11  C26  H10  107.77  3.000
 6NV  H11  C26  H9   107.06  3.000
 6NV  H10  C26  H9   107.77  3.000
 6NV  H11  C26  C25  112.11  3.000
 6NV  H10  C26  C25  111.25  3.000
 6NV  H9   C26  C25  110.68  3.000
 6NV  C38  C30  C31  107.10  3.000
 6NV  C31  C30  C29  127.38  3.000
 6NV  C38  C30  C29  125.48  3.000
 6NV  C36  C31  C32  118.87  3.000
 6NV  C32  C31  C30  132.65  3.000
 6NV  C36  C31  C30  108.48  3.000
 6NV  H15  C32  C33  120.18  3.000
 6NV  H15  C32  C31  119.78  3.000
 6NV  C33  C32  C31  120.04  3.000
 6NV  H16  C33  C34  116.72  3.000
 6NV  H16  C33  C32  120.26  3.000
 6NV  C34  C33  C32  123.01  3.000
 6NV  H18  C34  H17  103.16  3.000
 6NV  H18  C34  C35  108.79  3.000
 6NV  H17  C34  C35  108.81  3.000
 6NV  H18  C34  C33  109.91  3.000
 6NV  H17  C34  C33  110.03  3.000
 6NV  C35  C34  C33  115.42  3.000
 6NV  H19  C35  C36  121.30  3.000
 6NV  H19  C35  C34  117.83  3.000
 6NV  C36  C35  C34  120.87  3.000
 6NV  C37  C36  C35  131.16  3.000
 6NV  C35  C36  C31  121.79  3.000
 6NV  C37  C36  C31  107.05  3.000
 6NV  H20  C37  C38  127.62  3.000
 6NV  H20  C37  C36  125.29  3.000
 6NV  C38  C37  C36  107.06  3.000
 6NV  C39  C38  C37  125.41  3.000
 6NV  C37  C38  C30  110.30  3.000
 6NV  C39  C38  C30  124.19  3.000
 6NV  H21  N41  C42  117.19  3.000
 6NV  H21  N41  C39  119.49  3.000
 6NV  C42  N41  C39  123.30  3.000
 6NV  H22  C42  C44  108.55  3.000
 6NV  H22  C42  C43  109.17  3.000
 6NV  C44  C42  C43  110.57  3.000
 6NV  H22  C42  N41  108.38  3.000
 6NV  C43  C42  N41  111.93  3.000
 6NV  C44  C42  N41  108.16  3.000
 6NV  H25  C43  H24  107.85  3.000
 6NV  H25  C43  H23  108.22  3.000
 6NV  H24  C43  H23  108.58  3.000
 6NV  H25  C43  C42  111.42  3.000
 6NV  H24  C43  C42  109.76  3.000
 6NV  H23  C43  C42  110.92  3.000
 6NV  O45  C44  C42  121.72  3.000
 6NV  C42  C44  N1   114.03  3.000
 6NV  O45  C44  N1   124.23  3.000
 6NV  H26  C2   C12  110.83  3.000
 6NV  H26  C2   C3   108.82  3.000
 6NV  C12  C2   C3   110.21  3.000
 6NV  H26  C2   N1   107.37  3.000
 6NV  C3   C2   N1   111.71  3.000
 6NV  C12  C2   N1   107.87  3.000
 6NV  H28  C3   H27  106.85  3.000
 6NV  H28  C3   C2   109.14  3.000
 6NV  H27  C3   C2   108.36  3.000
 6NV  H28  C3   C4   110.89  3.000
 6NV  H27  C3   C4   110.21  3.000
 6NV  C2   C3   C4   111.26  3.000
 6NV  H29  C11  C10  118.48  3.000
 6NV  H29  C11  C4   119.69  3.000
 6NV  C10  C11  C4   121.84  3.000
 6NV  C9   O8   C7   118.44  3.000
 6NV  H32  C9   H31  108.72  3.000
 6NV  H32  C9   H30  108.67  3.000
 6NV  H31  C9   H30  108.71  3.000
 6NV  H32  C9   O8   112.04  3.000
 6NV  H31  C9   O8   112.00  3.000
 6NV  H30  C9   O8   106.58  3.000
 6NV  N14  C12  O13  124.41  3.000
 6NV  O13  C12  C2   120.44  3.000
 6NV  N14  C12  C2   115.14  3.000
 6NV  H33  N14  C12  117.42  3.000
 6NV  H33  N14  C15  116.66  3.000
 6NV  C12  N14  C15  123.89  3.000
 6NV  H35  C16  H34  106.74  3.000
 6NV  H35  C16  C17  109.90  3.000
 6NV  H34  C16  C17  110.01  3.000
 6NV  H35  C16  C15  109.00  3.000
 6NV  H34  C16  C15  109.44  3.000
 6NV  C17  C16  C15  111.62  3.000
 6NV  H36  C18  C19  119.60  3.000
 6NV  H36  C18  C17  119.52  3.000
 6NV  C19  C18  C17  120.87  3.000
 6NV  H37  C19  C18  119.84  3.000
 6NV  H37  C19  C20  120.04  3.000
 6NV  C18  C19  C20  120.12  3.000
 6NV  H38  C23  C25  107.10  3.000
 6NV  H38  C23  O24  110.19  3.000
 6NV  C25  C23  O24  108.34  3.000
 6NV  H38  C23  C15  107.01  3.000
 6NV  O24  C23  C15  110.23  3.000
 6NV  C25  C23  C15  113.90  3.000
 6NV  H39  O24  C23  108.03  3.000
 6NV  H40  C25  C27  106.53  3.000
 6NV  H40  C25  C23  106.50  3.000
 6NV  C27  C25  C23  109.67  3.000
 6NV  H40  C25  C26  108.91  3.000
 6NV  C27  C25  C26  111.52  3.000
 6NV  C23  C25  C26  113.36  3.000
 6NV  H42  C27  H41  107.07  3.000
 6NV  H42  C27  O28  111.26  3.000
 6NV  H41  C27  O28  110.94  3.000
 6NV  H42  C27  C25  109.66  3.000
 6NV  H41  C27  C25  109.18  3.000
 6NV  O28  C27  C25  108.69  3.000
 6NV  H43  O28  C27  108.16  3.000
 6NV  N41  C39  O40  123.14  3.000
 6NV  O40  C39  C38  121.73  3.000
 6NV  N41  C39  C38  115.13  3.000
 6NV  H14  C29  H13  107.95  3.000
 6NV  H14  C29  H12  107.51  3.000
 6NV  H13  C29  H12  106.66  3.000
 6NV  H14  C29  C30  111.09  3.000
 6NV  H13  C29  C30  111.96  3.000
 6NV  H12  C29  C30  111.43  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 6NV  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 6NV  CONST_02  C7   C10  C11  C4      0.00   0.0  0
 6NV  CONST_03  C10  C11  C4   C5      0.00   0.0  0
 6NV  CONST_04  C10  C7   C6   C5      0.00   0.0  0
 6NV  CONST_05  C11  C4   C5   C6      0.00   0.0  0
 6NV  CONST_06  C11  C10  C7   C6      0.00   0.0  0
 6NV  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 6NV  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 6NV  CONST_09  C18  C17  C22  C21     0.00   0.0  0
 6NV  CONST_10  C18  C19  C20  C21     0.00   0.0  0
 6NV  CONST_11  C19  C18  C17  C22     0.00   0.0  0
 6NV  CONST_12  C19  C20  C21  C22     0.00   0.0  0
 6NV  CONST_13  O8   C7   C6   C5    180.00   0.0  0
 6NV  CONST_14  C3   C4   C5   C6    180.00   0.0  0
 6NV  CONST_15  C3   C4   C11  C10   180.00   0.0  0
 6NV  CONST_16  C16  C17  C22  C21   180.00   0.0  0
 6NV  CONST_17  O8   C7   C10  C11   180.00   0.0  0
 6NV  CONST_18  C19  C18  C17  C16   180.00   0.0  0
 6NV  CONST_19  H3   C6   C5   C4    180.00   0.0  0
 6NV  CONST_20  H4   C10  C11  C4    180.00   0.0  0
 6NV  CONST_21  H29  C11  C4   C5    180.00   0.0  0
 6NV  CONST_22  H2   C5   C6   C7    180.00   0.0  0
 6NV  CONST_23  H37  C19  C18  C17   180.00   0.0  0
 6NV  CONST_24  H7   C21  C22  C17   180.00   0.0  0
 6NV  CONST_25  H36  C18  C19  C20   180.00   0.0  0
 6NV  CONST_26  H8   C22  C21  C20   180.00   0.0  0
 6NV  CONST_27  H6   C20  C21  C22   180.00   0.0  0
 6NV  CONST_28  C42  N41  C39  C38   180.00   0.0  0
 6NV  CONST_29  H21  N41  C39  C38     0.00   0.0  0
 6NV  CONST_30  O13  C12  N14  C15     0.00   0.0  0
 6NV  CONST_31  C2   C12  N14  C15   180.00   0.0  0
 6NV  CONST_32  C42  N41  C39  O40     0.00   0.0  0
 6NV  CONST_33  C2   N1   C44  C42   180.00   0.0  0
 6NV  CONST_34  C2   N1   C44  O45     0.00   0.0  0
 6NV  CONST_35  H1   N1   C44  C42     0.00   0.0  0
 6NV  CONST_36  H33  N14  C12  C2      0.00   0.0  0
 6NV  Var_01    C36  C37  C38  C30     0.01  30.0  1
 6NV  Var_02    C37  C36  C31  C30     0.69  30.0  1
 6NV  Var_03    C33  C32  C31  C30   179.59  30.0  1
 6NV  Var_04    C37  C38  C30  C31     0.43  30.0  1
 6NV  Var_05    C38  C37  C36  C31    -0.41  30.0  1
 6NV  Var_06    C34  C35  C36  C31    -0.17  30.0  1
 6NV  Var_07    C34  C33  C32  C31     0.06  30.0  1
 6NV  Var_08    C38  C30  C31  C32   179.08  30.0  1
 6NV  Var_09    C35  C34  C33  C32     0.48  30.0  1
 6NV  Var_10    C36  C35  C34  C33    -0.42  30.0  1
 6NV  Var_11    C2   C3   C4   C5    -82.83  30.0  2
 6NV  Var_12    C18  C17  C16  C15   -79.56  30.0  2
 6NV  Var_13    N41  C39  C38  C30   147.65  30.0  2
 6NV  Var_14    H12  C29  C30  C31   122.99  30.0  3
 6NV  Var_15    H30  C9   O8   C7   -179.68  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6NV  chir_01  C15  C23  C16  N14  positiv
 6NV  chir_02  C42  C44  C43  N41  negativ
 6NV  chir_03  C2   N1   C3   C12  negativ
 6NV  chir_04  C23  O24  C25  C15  negativ
 6NV  chir_05  C25  C23  C26  C27  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 6NV  plan-1  C4   0.020
 6NV  plan-1  C5   0.020
 6NV  plan-1  C6   0.020
 6NV  plan-1  C7   0.020
 6NV  plan-1  C10  0.020
 6NV  plan-1  C3   0.020
 6NV  plan-1  C11  0.020
 6NV  plan-1  O8   0.020
 6NV  plan-1  H2   0.020
 6NV  plan-1  H3   0.020
 6NV  plan-1  H4   0.020
 6NV  plan-1  H29  0.020
 6NV  plan-2  C17  0.020
 6NV  plan-2  C20  0.020
 6NV  plan-2  C21  0.020
 6NV  plan-2  C22  0.020
 6NV  plan-2  C16  0.020
 6NV  plan-2  C18  0.020
 6NV  plan-2  C19  0.020
 6NV  plan-2  H6   0.020
 6NV  plan-2  H7   0.020
 6NV  plan-2  H8   0.020
 6NV  plan-2  H36  0.020
 6NV  plan-2  H37  0.020
 6NV  plan-3  N1   0.020
 6NV  plan-3  C42  0.020
 6NV  plan-3  C44  0.020
 6NV  plan-3  O45  0.020
 6NV  plan-3  C2   0.020
 6NV  plan-3  H1   0.020
 6NV  plan-4  C15  0.020
 6NV  plan-4  C2   0.020
 6NV  plan-4  C12  0.020
 6NV  plan-4  O13  0.020
 6NV  plan-4  N14  0.020
 6NV  plan-4  H33  0.020
 6NV  plan-5  C38  0.020
 6NV  plan-5  O40  0.020
 6NV  plan-5  N41  0.020
 6NV  plan-5  C42  0.020
 6NV  plan-5  H21  0.020
 6NV  plan-5  C39  0.020

