# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 01:45:43 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{b}~{S})-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-5,10-bis(oxidanyl)-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
#
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
 5VN  5VN  '(4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{b}~{S})-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-5,10-bis(oxidanyl)-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid'  ligand  82  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5VN
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
 5VN  C21  C  CH3    0  -0.687   0.6316   0.9877  -1.6592
 5VN  C20  C  CT     0  -0.097   0.8287  -0.1793  -0.6670
 5VN  C34  C  CH2    0  -0.509   1.6106  -1.2896  -1.4005
 5VN  C31  C  CH1    0   0.101   3.1115  -1.0791  -1.5850
 5VN  O33  O  OH1    0  -0.664   3.4211  -0.0753  -2.5410
 5VN  C27  C  CT     0  -0.229   3.7843  -0.7822  -0.2432
 5VN  C28  C  C      0   0.457   3.6523  -2.0636   0.6523
 5VN  O30  O  OC    -1  -0.616   3.8333  -3.1634   0.0856
 5VN  O29  O  O      0  -0.586   3.4505  -1.9082   1.8710
 5VN  C35  C  CH2    0  -0.435   5.3122  -0.5801  -0.3814
 5VN  C36  C  CH2    0  -0.385   5.7775   0.7981  -0.8410
 5VN  C37  C  CT     0  -0.083   5.1583   1.9509  -0.0454
 5VN  C38  C  CH3    0  -0.655   5.6878   1.9750   1.3910
 5VN  C39  C  CH3    0  -0.642   5.5276   3.2755  -0.7122
 5VN  C40  C  CH2    0  -0.366   3.6346   1.7893  -0.0703
 5VN  C25  C  CH1    0  -0.306   3.1457   0.4298   0.4544
 5VN  C22  C  C      0   0.258   1.6306   0.3505   0.5136
 5VN  C23  C  C1     0  -0.298   1.0179   0.7790   1.6153
 5VN  C24  C  CH2    0  -0.484  -0.4528   0.7504   1.8740
 5VN  C14  C  CH1    0  -0.192  -1.2779   0.3657   0.6474
 5VN  C16  C  CT     0  -0.042  -0.5536  -0.7533  -0.1444
 5VN  C17  C  CH3    0  -0.692  -0.3020  -1.9728   0.7612
 5VN  C18  C  CH2    0  -0.424  -1.4254  -1.2067  -1.3243
 5VN  C19  C  CH2    0  -0.446  -2.8846  -1.4414  -0.9585
 5VN  C1   C  CH1    0  -0.173  -3.4914  -0.1532  -0.3951
 5VN  C3   C  CT     0  -0.015  -2.8010   0.1725   0.9596
 5VN  C4   C  CH3    0  -0.711  -3.0971  -0.8712   2.0509
 5VN  C5   C  CH2    0  -0.435  -3.3298   1.5262   1.4647
 5VN  C6   C  CH2    0  -0.495  -4.8460   1.5987   1.4833
 5VN  C7   C  CH1    0   0.129  -5.4504   1.3129   0.1176
 5VN  O9   O  OH1    0  -0.668  -6.8566   1.4237   0.1731
 5VN  C10  C  CT     0  -0.146  -5.0503  -0.0638  -0.4534
 5VN  C11  C  CH3    0  -0.673  -5.7543  -1.2156   0.2657
 5VN  C12  C  CH2    0  -0.121  -5.4205  -0.1007  -1.9501
 5VN  O13  O  OH1    0  -0.666  -6.8125  -0.0295  -2.1641
 5VN  H1   H  HCH3   0   0.217   0.1297   0.6655  -2.5727
 5VN  H2   H  HCH3   0   0.221   0.0558   1.8086  -1.2334
 5VN  H3   H  HCH3   0   0.255   1.5900   1.3934  -1.9649
 5VN  H4   H  HCH2   0   0.242   1.5187  -2.2345  -0.8678
 5VN  H5   H  HCH2   0   0.223   1.1508  -1.4664  -2.3808
 5VN  H6   H  HCH1   0   0.191   3.5165  -2.0335  -1.9419
 5VN  H7   H  HOH1   0   0.438   2.9167  -0.2766  -3.3353
 5VN  H9   H  HCH2   0   0.212   5.7665  -0.7848   0.5934
 5VN  H10  H  HCH2   0   0.216   5.7127  -1.3433  -1.0550
 5VN  H11  H  HCH2   0   0.202   6.8701   0.8469  -0.7631
 5VN  H12  H  HCH2   0   0.218   5.5399   0.9367  -1.8964
 5VN  H13  H  HCH3   0   0.216   6.7695   2.1315   1.4024
 5VN  H14  H  HCH3   0   0.215   5.2332   2.7923   1.9569
 5VN  H15  H  HCH3   0   0.226   5.4870   1.0531   1.9372
 5VN  H16  H  HCH3   0   0.215   5.1896   3.3006  -1.7509
 5VN  H17  H  HCH3   0   0.215   5.0716   4.1222  -0.1933
 5VN  H18  H  HCH3   0   0.215   6.6097   3.4307  -0.7125
 5VN  H19  H  HCH2   0   0.200   3.1787   2.5739   0.5445
 5VN  H20  H  HCH2   0   0.224   3.2946   1.9637  -1.0912
 5VN  H21  H  HCH1   0   0.226   3.4737   0.3715   1.4943
 5VN  H22  H  H      0   0.199   1.6295   1.1500   2.4354
 5VN  H23  H  HCH2   0   0.221  -0.6337   0.0563   2.7026
 5VN  H24  H  HCH2   0   0.234  -0.7698   1.7286   2.2493
 5VN  H25  H  HCH1   0   0.216  -1.2790   1.2481  -0.0004
 5VN  H26  H  HCH3   0   0.239  -1.1992  -2.2741   1.2953
 5VN  H27  H  HCH3   0   0.219   0.0087  -2.8421   0.1806
 5VN  H28  H  HCH3   0   0.247   0.4798  -1.7821   1.4967
 5VN  H29  H  HCH2   0   0.220  -1.4179  -0.4608  -2.1228
 5VN  H30  H  HCH2   0   0.222  -1.0060  -2.1184  -1.7598
 5VN  H31  H  HCH2   0   0.231  -3.4072  -1.7718  -1.8557
 5VN  H32  H  HCH2   0   0.218  -2.9761  -2.2652  -0.2460
 5VN  H33  H  HCH1   0   0.201  -3.1575   0.6529  -1.0689
 5VN  H34  H  HCH3   0   0.228  -3.1563  -1.8906   1.6766
 5VN  H35  H  HCH3   0   0.237  -2.3424  -0.8635   2.8371
 5VN  H36  H  HCH3   0   0.235  -4.0479  -0.6700   2.5415
 5VN  H37  H  HCH2   0   0.235  -2.9485   1.7306   2.4685
 5VN  H38  H  HCH2   0   0.216  -2.9459   2.3285   0.8230
 5VN  H39  H  HCH2   0   0.221  -5.2708   0.9182   2.2266
 5VN  H40  H  HCH2   0   0.233  -5.1468   2.6048   1.7963
 5VN  H41  H  HCH1   0   0.178  -5.0356   2.0639  -0.5789
 5VN  H42  H  HOH1   0   0.439  -7.0622   2.2513   0.6194
 5VN  H43  H  HCH3   0   0.237  -6.8222  -1.2147   0.0568
 5VN  H44  H  HCH3   0   0.224  -5.3567  -2.1774  -0.0637
 5VN  H45  H  HCH3   0   0.225  -5.6372  -1.1741   1.3467
 5VN  H46  H  HCH2   0   0.184  -4.9039   0.7338  -2.4500
 5VN  H47  H  HCH2   0   0.202  -5.0338  -1.0219  -2.3977
 5VN  H48  H  HOH1   0   0.447  -6.9755  -0.3096  -3.0687

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
 5VN  O13  C12  single  1.410  0.020  1.410
 5VN  C12  C10  single  1.542  0.020  1.542
 5VN  O9   C7   single  1.412  0.020  1.412
 5VN  C11  C10  single  1.530  0.020  1.530
 5VN  C10  C7   single  1.543  0.020  1.543
 5VN  C10  C1   single  1.563  0.020  1.563
 5VN  C7   C6   single  1.521  0.020  1.521
 5VN  C1   C19  single  1.531  0.020  1.531
 5VN  C1   C3   single  1.555  0.020  1.555
 5VN  C19  C18  single  1.522  0.020  1.522
 5VN  C6   C5   single  1.518  0.020  1.518
 5VN  C18  C16  single  1.535  0.020  1.535
 5VN  C5   C3   single  1.539  0.020  1.539
 5VN  C3   C4   single  1.539  0.020  1.539
 5VN  C3   C14  single  1.567  0.020  1.567
 5VN  C21  C20  single  1.544  0.020  1.544
 5VN  C14  C16  single  1.550  0.020  1.550
 5VN  C14  C24  single  1.528  0.020  1.528
 5VN  C16  C17  single  1.540  0.020  1.540
 5VN  C16  C20  single  1.585  0.020  1.585
 5VN  C20  C34  single  1.543  0.020  1.543
 5VN  C20  C22  single  1.522  0.020  1.522
 5VN  C34  C31  single  1.527  0.020  1.527
 5VN  O33  C31  single  1.420  0.020  1.420
 5VN  C24  C23  single  1.494  0.020  1.494
 5VN  C31  C27  single  1.530  0.020  1.530
 5VN  C22  C23  double  1.332  0.020  1.332
 5VN  C22  C25  single  1.518  0.020  1.518
 5VN  C40  C25  single  1.537  0.020  1.537
 5VN  C40  C37  single  1.532  0.020  1.532
 5VN  C25  C27  single  1.537  0.020  1.537
 5VN  C27  C28  single  1.569  0.020  1.569
 5VN  C27  C35  single  1.547  0.020  1.547
 5VN  C28  O29  deloc   1.245  0.020  1.245
 5VN  C28  O30  deloc   1.250  0.020  1.250
 5VN  C39  C37  single  1.528  0.020  1.528
 5VN  C36  C37  single  1.531  0.020  1.531
 5VN  C36  C35  single  1.526  0.020  1.526
 5VN  C37  C38  single  1.531  0.020  1.531
 5VN  C21  H1   single  0.970  0.020  1.090
 5VN  C21  H2   single  0.970  0.020  1.090
 5VN  C21  H3   single  0.970  0.020  1.090
 5VN  C34  H4   single  0.970  0.020  1.090
 5VN  C34  H5   single  0.970  0.020  1.090
 5VN  C31  H6   single  0.970  0.020  1.090
 5VN  O33  H7   single  0.850  0.020  0.980
 5VN  C35  H9   single  0.970  0.020  1.090
 5VN  C35  H10  single  0.970  0.020  1.090
 5VN  C36  H11  single  0.970  0.020  1.090
 5VN  C36  H12  single  0.970  0.020  1.090
 5VN  C38  H13  single  0.970  0.020  1.090
 5VN  C38  H14  single  0.970  0.020  1.090
 5VN  C38  H15  single  0.970  0.020  1.090
 5VN  C39  H16  single  0.970  0.020  1.090
 5VN  C39  H17  single  0.970  0.020  1.090
 5VN  C39  H18  single  0.970  0.020  1.090
 5VN  C40  H19  single  0.970  0.020  1.090
 5VN  C40  H20  single  0.970  0.020  1.090
 5VN  C25  H21  single  0.970  0.020  1.090
 5VN  C23  H22  single  0.930  0.020  1.080
 5VN  C24  H23  single  0.970  0.020  1.090
 5VN  C24  H24  single  0.970  0.020  1.090
 5VN  C14  H25  single  0.970  0.020  1.090
 5VN  C17  H26  single  0.970  0.020  1.090
 5VN  C17  H27  single  0.970  0.020  1.090
 5VN  C17  H28  single  0.970  0.020  1.090
 5VN  C18  H29  single  0.970  0.020  1.090
 5VN  C18  H30  single  0.970  0.020  1.090
 5VN  C19  H31  single  0.970  0.020  1.090
 5VN  C19  H32  single  0.970  0.020  1.090
 5VN  C1   H33  single  0.970  0.020  1.090
 5VN  C4   H34  single  0.970  0.020  1.090
 5VN  C4   H35  single  0.970  0.020  1.090
 5VN  C4   H36  single  0.970  0.020  1.090
 5VN  C5   H37  single  0.970  0.020  1.090
 5VN  C5   H38  single  0.970  0.020  1.090
 5VN  C6   H39  single  0.970  0.020  1.090
 5VN  C6   H40  single  0.970  0.020  1.090
 5VN  C7   H41  single  0.970  0.020  1.090
 5VN  O9   H42  single  0.850  0.020  0.980
 5VN  C11  H43  single  0.970  0.020  1.090
 5VN  C11  H44  single  0.970  0.020  1.090
 5VN  C11  H45  single  0.970  0.020  1.090
 5VN  C12  H46  single  0.970  0.020  1.090
 5VN  C12  H47  single  0.970  0.020  1.090
 5VN  O13  H48  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
 5VN  H3   C21  H2   107.18  3.000
 5VN  H3   C21  H1   106.32  3.000
 5VN  H2   C21  H1   107.86  3.000
 5VN  H3   C21  C20  110.54  3.000
 5VN  H2   C21  C20  112.69  3.000
 5VN  H1   C21  C20  111.93  3.000
 5VN  C16  C20  C22  109.25  3.000
 5VN  C22  C20  C34  110.61  3.000
 5VN  C16  C20  C34  109.75  3.000
 5VN  C22  C20  C21  107.60  3.000
 5VN  C34  C20  C21  107.64  3.000
 5VN  C16  C20  C21  111.97  3.000
 5VN  H5   C34  H4   105.19  3.000
 5VN  H5   C34  C31  109.04  3.000
 5VN  H4   C34  C31  105.18  3.000
 5VN  H5   C34  C20  109.16  3.000
 5VN  H4   C34  C20  110.43  3.000
 5VN  C31  C34  C20  117.14  3.000
 5VN  H6   C31  C27  106.97  3.000
 5VN  H6   C31  O33  108.39  3.000
 5VN  C27  C31  O33  110.93  3.000
 5VN  H6   C31  C34  106.40  3.000
 5VN  C27  C31  C34  110.67  3.000
 5VN  O33  C31  C34  113.15  3.000
 5VN  H7   O33  C31  107.07  3.000
 5VN  C25  C27  C35  110.35  3.000
 5VN  C35  C27  C28  103.93  3.000
 5VN  C25  C27  C28  110.48  3.000
 5VN  C35  C27  C31  112.41  3.000
 5VN  C28  C27  C31  107.76  3.000
 5VN  C25  C27  C31  111.61  3.000
 5VN  O29  C28  O30  125.23  3.000
 5VN  O30  C28  C27  116.59  3.000
 5VN  O29  C28  C27  118.06  3.000
 5VN  H10  C35  H9   105.42  3.000
 5VN  H10  C35  C36  109.46  3.000
 5VN  H9   C35  C36  108.10  3.000
 5VN  H10  C35  C27  108.99  3.000
 5VN  H9   C35  C27  107.81  3.000
 5VN  C36  C35  C27  116.49  3.000
 5VN  H12  C36  H11  106.26  3.000
 5VN  H12  C36  C37  108.60  3.000
 5VN  H11  C36  C37  109.42  3.000
 5VN  H12  C36  C35  109.87  3.000
 5VN  H11  C36  C35  108.82  3.000
 5VN  C37  C36  C35  113.59  3.000
 5VN  C40  C37  C39  108.94  3.000
 5VN  C39  C37  C38  108.18  3.000
 5VN  C40  C37  C38  111.15  3.000
 5VN  C38  C37  C36  111.06  3.000
 5VN  C39  C37  C36  109.15  3.000
 5VN  C40  C37  C36  108.31  3.000
 5VN  H15  C38  H14  107.23  3.000
 5VN  H15  C38  H13  107.34  3.000
 5VN  H14  C38  H13  107.40  3.000
 5VN  H15  C38  C37  113.14  3.000
 5VN  H14  C38  C37  110.71  3.000
 5VN  H13  C38  C37  110.75  3.000
 5VN  H18  C39  H17  107.65  3.000
 5VN  H18  C39  H16  107.62  3.000
 5VN  H17  C39  H16  107.73  3.000
 5VN  H18  C39  C37  111.25  3.000
 5VN  H17  C39  C37  111.32  3.000
 5VN  H16  C39  C37  111.10  3.000
 5VN  H20  C40  H19  106.32  3.000
 5VN  H20  C40  C25  111.23  3.000
 5VN  H19  C40  C25  108.02  3.000
 5VN  H20  C40  C37  107.97  3.000
 5VN  H19  C40  C37  109.20  3.000
 5VN  C25  C40  C37  113.83  3.000
 5VN  H21  C25  C22  105.07  3.000
 5VN  H21  C25  C40  106.07  3.000
 5VN  C22  C25  C40  112.14  3.000
 5VN  H21  C25  C27  105.38  3.000
 5VN  C40  C25  C27  114.22  3.000
 5VN  C22  C25  C27  113.02  3.000
 5VN  C23  C22  C25  118.33  3.000
 5VN  C25  C22  C20  120.91  3.000
 5VN  C23  C22  C20  120.75  3.000
 5VN  H22  C23  C24  115.43  3.000
 5VN  H22  C23  C22  118.34  3.000
 5VN  C24  C23  C22  126.18  3.000
 5VN  H24  C24  H23  105.01  3.000
 5VN  H24  C24  C14  110.12  3.000
 5VN  H23  C24  C14  111.01  3.000
 5VN  H24  C24  C23  109.11  3.000
 5VN  H23  C24  C23  107.79  3.000
 5VN  C14  C24  C23  113.43  3.000
 5VN  H25  C14  C3   102.49  3.000
 5VN  H25  C14  C16  106.27  3.000
 5VN  C3   C14  C16  117.83  3.000
 5VN  H25  C14  C24  105.83  3.000
 5VN  C16  C14  C24  109.85  3.000
 5VN  C3   C14  C24  113.34  3.000
 5VN  C18  C16  C17  108.11  3.000
 5VN  C17  C16  C14  110.34  3.000
 5VN  C18  C16  C14  109.90  3.000
 5VN  C17  C16  C20  109.76  3.000
 5VN  C14  C16  C20  108.32  3.000
 5VN  C18  C16  C20  110.41  3.000
 5VN  H28  C17  H27  107.12  3.000
 5VN  H28  C17  H26  108.00  3.000
 5VN  H27  C17  H26  106.01  3.000
 5VN  H28  C17  C16  112.06  3.000
 5VN  H27  C17  C16  111.39  3.000
 5VN  H26  C17  C16  111.94  3.000
 5VN  H30  C18  H29  105.98  3.000
 5VN  H30  C18  C19  109.55  3.000
 5VN  H29  C18  C19  106.70  3.000
 5VN  H30  C18  C16  109.53  3.000
 5VN  H29  C18  C16  110.85  3.000
 5VN  C19  C18  C16  113.89  3.000
 5VN  H32  C19  H31  105.54  3.000
 5VN  H32  C19  C1   111.16  3.000
 5VN  H31  C19  C1   111.59  3.000
 5VN  H32  C19  C18  110.68  3.000
 5VN  H31  C19  C18  107.97  3.000
 5VN  C1   C19  C18  109.79  3.000
 5VN  H33  C1   C10  103.74  3.000
 5VN  H33  C1   C3   104.17  3.000
 5VN  C10  C1   C3   117.61  3.000
 5VN  H33  C1   C19  105.67  3.000
 5VN  C3   C1   C19  108.71  3.000
 5VN  C10  C1   C19  115.45  3.000
 5VN  C5   C3   C4   107.33  3.000
 5VN  C4   C3   C1   112.97  3.000
 5VN  C5   C3   C1   108.53  3.000
 5VN  C4   C3   C14  114.33  3.000
 5VN  C5   C3   C14  106.92  3.000
 5VN  C1   C3   C14  106.49  3.000
 5VN  H36  C4   H35  106.17  3.000
 5VN  H36  C4   H34  106.30  3.000
 5VN  H35  C4   H34  107.01  3.000
 5VN  H36  C4   C3   111.24  3.000
 5VN  H35  C4   C3   111.94  3.000
 5VN  H34  C4   C3   113.71  3.000
 5VN  H38  C5   H37  106.16  3.000
 5VN  H38  C5   C6   108.78  3.000
 5VN  H37  C5   C6   109.16  3.000
 5VN  H38  C5   C3   109.34  3.000
 5VN  H37  C5   C3   110.25  3.000
 5VN  C6   C5   C3   112.91  3.000
 5VN  H40  C6   H39  105.70  3.000
 5VN  H40  C6   C7   108.66  3.000
 5VN  H39  C6   C7   109.82  3.000
 5VN  H40  C6   C5   108.75  3.000
 5VN  H39  C6   C5   111.51  3.000
 5VN  C7   C6   C5   112.15  3.000
 5VN  H41  C7   C10  106.01  3.000
 5VN  H41  C7   O9   110.20  3.000
 5VN  C10  C7   O9   110.05  3.000
 5VN  H41  C7   C6   106.81  3.000
 5VN  C10  C7   C6   113.39  3.000
 5VN  O9   C7   C6   110.24  3.000
 5VN  H42  O9   C7   107.37  3.000
 5VN  C12  C10  C11  109.13  3.000
 5VN  C11  C10  C7   112.24  3.000
 5VN  C12  C10  C7   108.55  3.000
 5VN  C7   C10  C1   107.21  3.000
 5VN  C11  C10  C1   113.49  3.000
 5VN  C12  C10  C1   105.92  3.000
 5VN  H45  C11  H44  107.11  3.000
 5VN  H45  C11  H43  107.24  3.000
 5VN  H44  C11  H43  107.47  3.000
 5VN  H45  C11  C10  112.88  3.000
 5VN  H44  C11  C10  110.73  3.000
 5VN  H43  C11  C10  111.15  3.000
 5VN  H47  C12  H46  106.63  3.000
 5VN  H47  C12  O13  109.22  3.000
 5VN  H46  C12  O13  110.84  3.000
 5VN  H47  C12  C10  109.40  3.000
 5VN  H46  C12  C10  108.05  3.000
 5VN  O13  C12  C10  112.52  3.000
 5VN  H48  O13  C12  107.19  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
 5VN  Var_01  C24  C23  C22  C20    2.85  30.0  1
 5VN  Var_02  C37  C36  C35  C27   50.12  30.0  1
 5VN  Var_03  C40  C37  C36  C35  -53.35  30.0  1
 5VN  Var_04  C25  C40  C37  C36   55.91  30.0  1
 5VN  Var_05  C14  C24  C23  C22   -8.94  30.0  1
 5VN  Var_06  C1   C19  C18  C16   58.99  30.0  1
 5VN  Var_07  C7   C6   C5   C3   -56.54  30.0  1
 5VN  Var_08  H16  C39  C37  C36   57.81  30.0  3
 5VN  Var_09  H13  C38  C37  C36   61.66  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
 5VN  chir_01  C20  C16  C34  C22  positiv
 5VN  chir_02  C31  O33  C27  C34  negativ
 5VN  chir_03  C27  C35  C25  C31  negativ
 5VN  chir_04  C25  C27  C40  C22  negativ
 5VN  chir_05  C14  C24  C16  C3   negativ
 5VN  chir_06  C16  C14  C18  C20  negativ
 5VN  chir_07  C1   C3   C19  C10  negativ
 5VN  chir_08  C3   C14  C5   C1   negativ
 5VN  chir_09  C7   O9   C10  C6   positiv
 5VN  chir_10  C10  C11  C7   C1   negativ

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
 5VN  plan-1  C27  0.020
 5VN  plan-1  C28  0.020
 5VN  plan-1  O30  0.020
 5VN  plan-1  O29  0.020

