# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 23:47:21 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5c(N)[nH]nc5c4
#
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
 3VM  3VM  trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide  ligand  67  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 OK
;

data_comp_3VM
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
 3VM  C13  C  CR6   0   0.073   4.3351  -0.0398   0.4238
 3VM  C18  C  CR5   0   0.513   8.1860  -0.0628  -1.1061
 3VM  C17  C  CR6   0   0.295   0.6259   0.3951   0.9158
 3VM  C16  C  CR56  0   0.275   6.7028   0.3307   0.5104
 3VM  C15  C  CR6   0   0.152  -2.1384   2.7690  -0.2967
 3VM  C19  C  C     0   0.594  -2.4921  -0.6331  -0.4946
 3VM  C20  C  CH2   0  -0.410  -4.8916  -0.7095   0.2023
 3VM  C21  C  CH2   0  -0.413  -3.8265  -2.7319  -0.8465
 3VM  C22  C  CH2   0  -0.429  -6.0383  -1.5800   0.7064
 3VM  C23  C  CH2   0  -0.427  -4.9729  -3.5930  -0.3304
 3VM  C24  C  CH1   0  -0.393  -3.5972  -1.5187   0.0519
 3VM  C11  C  CR16  0  -0.069   1.5197  -0.2287   2.9125
 3VM  C12  C  CR56  0  -0.142   6.8157  -0.1570  -0.8221
 3VM  C1   C  CR16  0  -0.274  -4.3502   3.6051  -1.7948
 3VM  C2   C  CR16  0  -0.242  -3.0764   3.6375  -2.3500
 3VM  C3   C  CR16  0  -0.236  -4.5167   3.1596  -0.4912
 3VM  C4   C  CR16  0  -0.278   5.6816  -0.5899  -1.5336
 3VM  C5   C  CR16  0  -0.337   4.4646  -0.5237  -0.9158
 3VM  C6   C  CR16  0  -0.298  -1.9829   3.2208  -1.6055
 3VM  C7   C  CR16  0  -0.307  -3.4171   2.7469   0.2505
 3VM  C8   C  CR16  0  -0.386   2.8001  -0.2901   2.3889
 3VM  C9   C  CR16  0  -0.365   5.4332   0.3803   1.1320
 3VM  C10  C  CR16  0  -0.408   1.8685   0.3586   0.3010
 3VM  C14  C  CR6   0   0.193   2.9963   0.0108   1.0425
 3VM  C25  C  CH1   0  -0.225  -6.2705  -2.8014  -0.1811
 3VM  C26  C  CH2   0  -0.516  -0.9556   2.2776   0.4846
 3VM  C28  C  CH1   0  -0.143  -0.6049   0.8158   0.1484
 3VM  N29  N  N     0  -0.434   0.4515   0.1067   2.2009
 3VM  N30  N  NR15  0  -0.475   8.7370   0.4395   0.0025
 3VM  N31  N  N     0  -0.351   7.8779   0.6969   1.0096
 3VM  N32  N  NH2   0  -0.844   8.8944  -0.4491  -2.2056
 3VM  N34  N  NH1   0  -0.637  -1.6970  -0.0793   0.4403
 3VM  O35  O  O     0  -0.496  -2.3492  -0.4348  -1.6925
 3VM  H1   H  HCH2  0   0.221  -5.1576  -0.2728  -0.7656
 3VM  H2   H  HCH2  0   0.237  -4.7337   0.1253   0.8885
 3VM  H3   H  HCH2  0   0.233  -2.9130  -3.3287  -0.9106
 3VM  H4   H  HCH2  0   0.218  -4.0534  -2.3919  -1.8602
 3VM  H5   H  HCH2  0   0.208  -5.8197  -1.9143   1.7281
 3VM  H6   H  HCH2  0   0.230  -6.9445  -0.9712   0.7616
 3VM  H7   H  HCH2  0   0.228  -5.1290  -4.4368  -1.0085
 3VM  H8   H  HCH2  0   0.207  -4.6982  -4.0234   0.6404
 3VM  H9   H  HCH1  0   0.241  -3.3101  -1.8758   1.0487
 3VM  H10  H  HCR6  0   0.266   1.3504  -0.4683   3.9563
 3VM  H13  H  HCR6  0   0.251  -5.2058   3.9291  -2.3734
 3VM  H14  H  HCR6  0   0.250  -2.9339   3.9900  -3.3638
 3VM  H15  H  HCR6  0   0.249  -5.5043   3.1328  -0.0484
 3VM  H16  H  HCR6  0   0.254   5.7620  -0.9738  -2.5432
 3VM  H17  H  HCR6  0   0.252   3.5823  -0.8708  -1.4374
 3VM  H18  H  HCR6  0   0.242  -0.9927   3.2508  -2.0465
 3VM  H19  H  HCR6  0   0.241  -3.5567   2.4085   1.2704
 3VM  H20  H  HCR6  0   0.267   3.6230  -0.5936   3.0222
 3VM  H21  H  HCR6  0   0.256   5.3380   0.7666   2.1395
 3VM  H22  H  HCR6  0   0.266   1.9518   0.6143  -0.7479
 3VM  H23  H  HCH1  0   0.207  -6.5715  -2.4458  -1.1756
 3VM  H24  H  HCH2  0   0.260  -0.0794   2.8956   0.2720
 3VM  H25  H  HCH2  0   0.254  -1.1467   2.3561   1.5582
 3VM  H26  H  HCH1  0   0.274  -0.4003   0.7432  -0.9205
 3VM  H27  H  HNR5  0   0.423   9.7185   0.6299   0.1396
 3VM  H28  H  HNH2  0   0.398   8.3493  -0.5201  -3.0501
 3VM  H29  H  HNH2  0   0.398   9.7626   0.0370  -2.3701
 3VM  H30  H  HNH2  0   0.347  -9.3935  -3.6935   0.6080
 3VM  H31  H  HNH2  0   0.341  -8.6758  -2.3869   1.2077
 3VM  H33  H  HNH1  0   0.394  -1.8655  -0.2902   1.4118
 3VM  C27  C  CH2   0  -0.269  -7.3824  -3.7012   0.3469
 3VM  N33  N  NH2   0  -0.806  -8.6664  -3.0165   0.4155
 3VM  H11  H  HCH2  0   0.219  -7.4899  -4.5495  -0.3345
 3VM  H12  H  HCH2  0   0.183  -7.0611  -4.1231   1.3124

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
 3VM  C11  N29  aromatic  1.327  0.020  1.327
 3VM  C11  C8   aromatic  1.385  0.020  1.385
 3VM  N29  C17  aromatic  1.329  0.020  1.329
 3VM  C23  C21  single    1.524  0.020  1.524
 3VM  C23  C25  single    1.527  0.020  1.527
 3VM  N33  C27  single    1.457  0.020  1.457
 3VM  C8   C14  aromatic  1.394  0.020  1.394
 3VM  C21  C24  single    1.527  0.020  1.527
 3VM  C27  C25  single    1.525  0.020  1.525
 3VM  C6   C2   aromatic  1.387  0.020  1.387
 3VM  C6   C15  aromatic  1.393  0.020  1.393
 3VM  C25  C22  single    1.527  0.020  1.527
 3VM  C26  C15  single    1.500  0.020  1.500
 3VM  C26  C28  single    1.540  0.020  1.540
 3VM  C2   C1   aromatic  1.390  0.020  1.390
 3VM  N34  C28  single    1.442  0.020  1.442
 3VM  N34  C19  single    1.346  0.020  1.346
 3VM  C17  C28  single    1.510  0.020  1.510
 3VM  C17  C10  aromatic  1.387  0.020  1.387
 3VM  C24  C19  single    1.518  0.020  1.518
 3VM  C24  C20  single    1.534  0.020  1.534
 3VM  C15  C7   aromatic  1.391  0.020  1.391
 3VM  C22  C20  single    1.525  0.020  1.525
 3VM  C14  C10  aromatic  1.394  0.020  1.394
 3VM  C14  C13  single    1.476  0.020  1.476
 3VM  C19  O35  double    1.223  0.020  1.223
 3VM  C9   C13  aromatic  1.373  0.020  1.373
 3VM  C9   C16  aromatic  1.414  0.020  1.414
 3VM  C1   C3   aromatic  1.388  0.020  1.388
 3VM  C13  C5   aromatic  1.430  0.020  1.430
 3VM  C7   C3   aromatic  1.389  0.020  1.389
 3VM  C16  N31  aromatic  1.328  0.020  1.328
 3VM  C16  C12  aromatic  1.423  0.020  1.423
 3VM  N31  N30  aromatic  1.349  0.020  1.349
 3VM  C5   C4   aromatic  1.366  0.020  1.366
 3VM  N30  C18  aromatic  1.336  0.020  1.336
 3VM  C12  C4   aromatic  1.407  0.020  1.407
 3VM  C12  C18  aromatic  1.403  0.020  1.403
 3VM  C18  N32  single    1.364  0.020  1.364
 3VM  C20  H1   single    0.970  0.020  1.090
 3VM  C20  H2   single    0.970  0.020  1.090
 3VM  C21  H3   single    0.970  0.020  1.090
 3VM  C21  H4   single    0.970  0.020  1.090
 3VM  C22  H5   single    0.970  0.020  1.090
 3VM  C22  H6   single    0.970  0.020  1.090
 3VM  C23  H7   single    0.970  0.020  1.090
 3VM  C23  H8   single    0.970  0.020  1.090
 3VM  C24  H9   single    0.970  0.020  1.090
 3VM  C11  H10  single    0.930  0.020  1.080
 3VM  C27  H11  single    0.970  0.020  1.090
 3VM  C27  H12  single    0.970  0.020  1.090
 3VM  C1   H13  single    0.930  0.020  1.080
 3VM  C2   H14  single    0.930  0.020  1.080
 3VM  C3   H15  single    0.930  0.020  1.080
 3VM  C4   H16  single    0.930  0.020  1.080
 3VM  C5   H17  single    0.930  0.020  1.080
 3VM  C6   H18  single    0.930  0.020  1.080
 3VM  C7   H19  single    0.930  0.020  1.080
 3VM  C8   H20  single    0.930  0.020  1.080
 3VM  C9   H21  single    0.930  0.020  1.080
 3VM  C10  H22  single    0.930  0.020  1.080
 3VM  C25  H23  single    0.970  0.020  1.090
 3VM  C26  H24  single    0.970  0.020  1.090
 3VM  C26  H25  single    0.970  0.020  1.090
 3VM  C28  H26  single    0.970  0.020  1.090
 3VM  N30  H27  single    0.860  0.020  1.020
 3VM  N32  H28  single    0.890  0.020  1.040
 3VM  N32  H29  single    0.890  0.020  1.040
 3VM  N33  H30  single    0.890  0.020  1.040
 3VM  N33  H31  single    0.890  0.020  1.040
 3VM  N34  H33  single    0.860  0.020  1.020

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
 3VM  C14  C13  C9   119.93  3.000
 3VM  C9   C13  C5   120.96  3.000
 3VM  C14  C13  C5   119.11  3.000
 3VM  N32  C18  N30  124.14  3.000
 3VM  N32  C18  C12  130.67  3.000
 3VM  N30  C18  C12  105.09  3.000
 3VM  N29  C17  C28  116.42  3.000
 3VM  C28  C17  C10  120.81  3.000
 3VM  N29  C17  C10  122.74  3.000
 3VM  N31  C16  C9   128.26  3.000
 3VM  N31  C16  C12  112.09  3.000
 3VM  C9   C16  C12  119.65  3.000
 3VM  C26  C15  C7   120.97  3.000
 3VM  C7   C15  C6   118.51  3.000
 3VM  C26  C15  C6   120.49  3.000
 3VM  O35  C19  N34  122.99  3.000
 3VM  O35  C19  C24  122.17  3.000
 3VM  N34  C19  C24  114.83  3.000
 3VM  H2   C20  H1   106.61  3.000
 3VM  H2   C20  C24  110.05  3.000
 3VM  H1   C20  C24  109.19  3.000
 3VM  H2   C20  C22  109.71  3.000
 3VM  H1   C20  C22  109.70  3.000
 3VM  C24  C20  C22  111.45  3.000
 3VM  H4   C21  H3   106.79  3.000
 3VM  H4   C21  C24  109.25  3.000
 3VM  H3   C21  C24  110.05  3.000
 3VM  H4   C21  C23  109.49  3.000
 3VM  H3   C21  C23  109.88  3.000
 3VM  C24  C21  C23  111.27  3.000
 3VM  H6   C22  H5   106.73  3.000
 3VM  H6   C22  C25  110.41  3.000
 3VM  H5   C22  C25  109.13  3.000
 3VM  H6   C22  C20  108.79  3.000
 3VM  H5   C22  C20  109.38  3.000
 3VM  C25  C22  C20  112.25  3.000
 3VM  H8   C23  H7   106.36  3.000
 3VM  H8   C23  C25  109.24  3.000
 3VM  H7   C23  C25  109.84  3.000
 3VM  H8   C23  C21  109.45  3.000
 3VM  H7   C23  C21  109.47  3.000
 3VM  C25  C23  C21  112.30  3.000
 3VM  H9   C24  C21  108.38  3.000
 3VM  H9   C24  C20  107.66  3.000
 3VM  C21  C24  C20  110.49  3.000
 3VM  H9   C24  C19  109.06  3.000
 3VM  C20  C24  C19  109.99  3.000
 3VM  C21  C24  C19  111.17  3.000
 3VM  H10  C11  N29  116.52  3.000
 3VM  H10  C11  C8   119.91  3.000
 3VM  N29  C11  C8   123.57  3.000
 3VM  C4   C12  C16  120.98  3.000
 3VM  C4   C12  C18  134.89  3.000
 3VM  C16  C12  C18  104.12  3.000
 3VM  H13  C1   C3   120.22  3.000
 3VM  H13  C1   C2   120.26  3.000
 3VM  C3   C1   C2   119.52  3.000
 3VM  H14  C2   C6   119.78  3.000
 3VM  H14  C2   C1   120.15  3.000
 3VM  C6   C2   C1   120.07  3.000
 3VM  H15  C3   C7   119.76  3.000
 3VM  H15  C3   C1   120.11  3.000
 3VM  C7   C3   C1   120.13  3.000
 3VM  H16  C4   C5   120.31  3.000
 3VM  H16  C4   C12  121.37  3.000
 3VM  C5   C4   C12  118.32  3.000
 3VM  H17  C5   C4   119.52  3.000
 3VM  H17  C5   C13  119.09  3.000
 3VM  C4   C5   C13  121.36  3.000
 3VM  H18  C6   C2   119.56  3.000
 3VM  H18  C6   C15  119.53  3.000
 3VM  C2   C6   C15  120.91  3.000
 3VM  H19  C7   C3   119.56  3.000
 3VM  H19  C7   C15  119.58  3.000
 3VM  C3   C7   C15  120.86  3.000
 3VM  H20  C8   C14  121.26  3.000
 3VM  H20  C8   C11  119.64  3.000
 3VM  C14  C8   C11  119.08  3.000
 3VM  H21  C9   C16  120.01  3.000
 3VM  H21  C9   C13  121.25  3.000
 3VM  C16  C9   C13  118.72  3.000
 3VM  H22  C10  C14  120.79  3.000
 3VM  H22  C10  C17  119.49  3.000
 3VM  C14  C10  C17  119.72  3.000
 3VM  C10  C14  C8   116.99  3.000
 3VM  C10  C14  C13  121.31  3.000
 3VM  C8   C14  C13  121.70  3.000
 3VM  H23  C25  C27  107.74  3.000
 3VM  H23  C25  C23  108.19  3.000
 3VM  C27  C25  C23  110.34  3.000
 3VM  H23  C25  C22  107.99  3.000
 3VM  C27  C25  C22  112.43  3.000
 3VM  C23  C25  C22  110.01  3.000
 3VM  H25  C26  H24  106.89  3.000
 3VM  H25  C26  C28  108.80  3.000
 3VM  H24  C26  C28  108.16  3.000
 3VM  H25  C26  C15  110.49  3.000
 3VM  H24  C26  C15  110.21  3.000
 3VM  C28  C26  C15  112.12  3.000
 3VM  H26  C28  N34  107.41  3.000
 3VM  H26  C28  C26  108.65  3.000
 3VM  N34  C28  C26  111.87  3.000
 3VM  H26  C28  C17  109.06  3.000
 3VM  N34  C28  C17  109.97  3.000
 3VM  C26  C28  C17  109.81  3.000
 3VM  C11  N29  C17  117.90  3.000
 3VM  H27  N30  N31  118.83  3.000
 3VM  H27  N30  C18  125.79  3.000
 3VM  N31  N30  C18  115.38  3.000
 3VM  N30  N31  C16  103.32  3.000
 3VM  H29  N32  H28  111.28  3.000
 3VM  H29  N32  C18  116.24  3.000
 3VM  H28  N32  C18  114.49  3.000
 3VM  H33  N34  C28  116.84  3.000
 3VM  H33  N34  C19  118.96  3.000
 3VM  C28  N34  C19  124.20  3.000
 3VM  H12  C27  H11  106.13  3.000
 3VM  H12  C27  N33  113.32  3.000
 3VM  H11  C27  N33  107.90  3.000
 3VM  H12  C27  C25  108.47  3.000
 3VM  H11  C27  C25  108.29  3.000
 3VM  N33  C27  C25  112.44  3.000
 3VM  H31  N33  H30  105.11  3.000
 3VM  H31  N33  C27  109.72  3.000
 3VM  H30  N33  C27  109.14  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
 3VM  CONST_01  C11  C8   C14  C13  180.00   0.0  0
 3VM  CONST_02  C17  C10  C14  C13  180.00   0.0  0
 3VM  CONST_03  N31  C16  C9   C13  180.00   0.0  0
 3VM  CONST_04  C12  C16  C9   C13    0.00   0.0  0
 3VM  CONST_05  C12  C4   C5   C13    0.00   0.0  0
 3VM  CONST_06  C16  N31  N30  C18    0.00   0.0  0
 3VM  CONST_07  C9   C16  C12  C18  180.00   0.0  0
 3VM  CONST_08  N31  C16  C12  C18    0.00   0.0  0
 3VM  CONST_09  C5   C4   C12  C18  180.00   0.0  0
 3VM  CONST_10  C8   C11  N29  C17    0.00   0.0  0
 3VM  CONST_11  C8   C14  C10  C17    0.00   0.0  0
 3VM  CONST_12  C14  C13  C9   C16  180.00   0.0  0
 3VM  CONST_13  C5   C13  C9   C16    0.00   0.0  0
 3VM  CONST_14  C5   C4   C12  C16    0.00   0.0  0
 3VM  CONST_15  N30  C18  C12  C16    0.00   0.0  0
 3VM  CONST_16  C1   C2   C6   C15    0.00   0.0  0
 3VM  CONST_17  C1   C3   C7   C15    0.00   0.0  0
 3VM  CONST_18  C10  C17  N29  C11    0.00   0.0  0
 3VM  CONST_19  C10  C14  C8   C11    0.00   0.0  0
 3VM  CONST_20  N30  N31  C16  C12    0.00   0.0  0
 3VM  CONST_21  N31  N30  C18  C12    0.00   0.0  0
 3VM  CONST_22  C7   C15  C6   C2     0.00   0.0  0
 3VM  CONST_23  C7   C3   C1   C2     0.00   0.0  0
 3VM  CONST_24  C6   C2   C1   C3     0.00   0.0  0
 3VM  CONST_25  C6   C15  C7   C3     0.00   0.0  0
 3VM  CONST_26  C14  C13  C5   C4   180.00   0.0  0
 3VM  CONST_27  C9   C13  C5   C4     0.00   0.0  0
 3VM  CONST_28  C9   C16  C12  C4     0.00   0.0  0
 3VM  CONST_29  N31  C16  C12  C4   180.00   0.0  0
 3VM  CONST_30  N30  C18  C12  C4   180.00   0.0  0
 3VM  CONST_35  N30  N31  C16  C9   180.00   0.0  0
 3VM  CONST_36  N29  C11  C8   C14    0.00   0.0  0
 3VM  CONST_37  N29  C17  C10  C14    0.00   0.0  0
 3VM  CONST_38  N32  C18  C12  C16  180.00   0.0  0
 3VM  CONST_39  C28  C17  N29  C11  180.00   0.0  0
 3VM  CONST_40  C26  C15  C6   C2   180.00   0.0  0
 3VM  CONST_41  C26  C15  C7   C3   180.00   0.0  0
 3VM  CONST_42  N32  C18  C12  C4     0.00   0.0  0
 3VM  CONST_43  C28  C17  C10  C14  180.00   0.0  0
 3VM  CONST_44  N32  C18  N30  N31  180.00   0.0  0
 3VM  CONST_45  H20  C8   C14  C13    0.00   0.0  0
 3VM  CONST_46  H22  C10  C14  C13    0.00   0.0  0
 3VM  CONST_47  H16  C4   C5   C13  180.00   0.0  0
 3VM  CONST_48  H10  C11  N29  C17  180.00   0.0  0
 3VM  CONST_49  H27  N30  N31  C16  180.00   0.0  0
 3VM  CONST_50  H14  C2   C6   C15  180.00   0.0  0
 3VM  CONST_51  H15  C3   C7   C15  180.00   0.0  0
 3VM  CONST_52  H21  C9   C16  C12  180.00   0.0  0
 3VM  CONST_53  H17  C5   C4   C12  180.00   0.0  0
 3VM  CONST_54  H18  C6   C2   C1   180.00   0.0  0
 3VM  CONST_55  H19  C7   C3   C1   180.00   0.0  0
 3VM  CONST_56  H13  C1   C2   C6   180.00   0.0  0
 3VM  CONST_59  C28  N34  C19  C24  180.00   0.0  0
 3VM  CONST_60  H33  N34  C19  C24    0.00   0.0  0
 3VM  CONST_61  O35  C19  N34  C28    0.00   0.0  0
 3VM  Var_01    C25  C23  C21  C24   56.22  30.0  1
 3VM  Var_02    C25  C22  C20  C24  -55.41  30.0  1
 3VM  Var_03    C28  C26  C15  C6   -81.80  30.0  2
 3VM  Var_04    H30  N33  C27  C25  169.85  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
 3VM  chir_01  C24  C21  C19  C20  negativ
 3VM  chir_02  C25  C22  C27  C23  positiv
 3VM  chir_03  C28  N34  C26  C17  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
 3VM  plan-1  C13  0.020
 3VM  plan-1  C17  0.020
 3VM  plan-1  C11  0.020
 3VM  plan-1  C8   0.020
 3VM  plan-1  C10  0.020
 3VM  plan-1  C14  0.020
 3VM  plan-1  C28  0.020
 3VM  plan-1  N29  0.020
 3VM  plan-1  H10  0.020
 3VM  plan-1  H20  0.020
 3VM  plan-1  H22  0.020
 3VM  plan-2  C15  0.020
 3VM  plan-2  C1   0.020
 3VM  plan-2  C2   0.020
 3VM  plan-2  C3   0.020
 3VM  plan-2  C6   0.020
 3VM  plan-2  C7   0.020
 3VM  plan-2  C26  0.020
 3VM  plan-2  H13  0.020
 3VM  plan-2  H14  0.020
 3VM  plan-2  H15  0.020
 3VM  plan-2  H18  0.020
 3VM  plan-2  H19  0.020
 3VM  plan-3  C13  0.020
 3VM  plan-3  C18  0.020
 3VM  plan-3  C16  0.020
 3VM  plan-3  C12  0.020
 3VM  plan-3  C4   0.020
 3VM  plan-3  C5   0.020
 3VM  plan-3  C9   0.020
 3VM  plan-3  C14  0.020
 3VM  plan-3  N30  0.020
 3VM  plan-3  N31  0.020
 3VM  plan-3  N32  0.020
 3VM  plan-3  H16  0.020
 3VM  plan-3  H17  0.020
 3VM  plan-3  H21  0.020
 3VM  plan-3  H27  0.020
 3VM  plan-4  C18  0.020
 3VM  plan-4  N32  0.020
 3VM  plan-4  H28  0.020
 3VM  plan-4  H29  0.020
 3VM  plan-5  C19  0.020
 3VM  plan-5  C24  0.020
 3VM  plan-5  C28  0.020
 3VM  plan-5  N34  0.020
 3VM  plan-5  O35  0.020
 3VM  plan-5  H33  0.020

