# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 22:03:46 2021
#   Inital geometry file: a 177 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=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
 VHV  VHV  N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide  ligand  76  36  .  2022-03-29  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VHV
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
 VHV  C1   C  CR16  0  -0.264  -19.2655   9.2490  -3.1485
 VHV  C11  C  CH1   0  -0.139  -14.0216   5.1955  -0.4317
 VHV  C12  C  C     0   0.561  -14.4951   3.9414   0.3055
 VHV  C14  C  CH1   0  -0.224  -15.3517   1.6705   0.0790
 VHV  C15  C  C     0   0.584  -14.1685   0.7830   0.4656
 VHV  C17  C  CH1   0  -0.135  -13.1653  -0.4888   2.3326
 VHV  C19  C  CH2   0  -0.426  -12.5991   0.2306   3.5574
 VHV  C2   C  CR16  0  -0.245  -19.7466   8.0266  -2.6993
 VHV  C20  C  CR15  0  -0.429  -12.0887   1.6271   3.2414
 VHV  C21  C  CH2   0  -0.474  -10.9353   1.7076   2.2421
 VHV  C22  C  CH2   0  -0.265  -10.2141   2.9981   2.6321
 VHV  C24  C  CR5   0   0.570  -11.5396   2.3542   4.4586
 VHV  C3   C  CR16  0  -0.284  -19.3113   7.5116  -1.4851
 VHV  C30  C  CH1   0  -0.285  -12.5046   5.3653  -0.2611
 VHV  C31  C  CH3   0  -0.653  -12.0066   6.6411  -0.9341
 VHV  C32  C  CH3   0  -0.682  -11.7570   4.1598  -0.8225
 VHV  C34  C  CH2   0  -0.439  -16.2419   0.9557  -0.9342
 VHV  C35  C  CH1   0  -0.234  -17.4920   1.7412  -1.3417
 VHV  C36  C  CH3   0  -0.659  -18.3891   2.0608  -0.1514
 VHV  C37  C  CH3   0  -0.653  -18.2617   0.9559  -2.3988
 VHV  C4   C  CR6   0   0.072  -18.4052   8.2168  -0.7016
 VHV  C5   C  CR16  0  -0.284  -17.9293   9.4445  -1.1570
 VHV  C6   C  CR16  0  -0.244  -18.3533   9.9567  -2.3748
 VHV  C7   C  CH2   0  -0.257  -17.9533   7.6757   0.6249
 VHV  C8   C  CH2   0  -0.128  -13.7233  -1.8678   2.6704
 VHV  C9   C  C     0   0.760  -16.0619   6.4213  -0.0064
 VHV  N10  N  NH1   0  -0.672  -14.7182   6.3460   0.0922
 VHV  N13  N  NH1   0  -0.616  -14.8658   2.9136  -0.4669
 VHV  N16  N  NH1   0  -0.634  -14.2123   0.3005   1.7169
 VHV  N23  N  NR15  0  -0.628  -10.4833   3.0783   4.0523
 VHV  O26  O  O     0  -0.497  -11.9871   2.3077   5.5937
 VHV  O29  O  O     0  -0.488  -16.7466   5.6461  -0.6375
 VHV  O33  O  O     0  -0.488  -14.5102   3.9023   1.5270
 VHV  O8   O  O2    0  -0.482  -16.5401   7.4670   0.6773
 VHV  O9   O  OH1   0  -0.668  -12.6867  -2.6560   3.2028
 VHV  H1   H  HCR6  0   0.257  -19.6007   9.6495  -4.0965
 VHV  H2   H  HCH1  0   0.263  -14.2383   5.1071  -1.5020
 VHV  H3   H  HCH1  0   0.270  -15.9397   1.9023   0.9693
 VHV  H4   H  HCH1  0   0.263  -12.3788  -0.6107   1.5850
 VHV  H5   H  HCH2  0   0.234  -13.3718   0.2926   4.3306
 VHV  H6   H  HCH2  0   0.247  -11.7870  -0.3716   3.9706
 VHV  H7   H  HCR6  0   0.256  -20.4548   7.4687  -3.2982
 VHV  H8   H  HCR5  0   0.290  -12.9198   2.2462   2.8773
 VHV  H9   H  HCH2  0   0.258  -11.2614   1.7133   1.2040
 VHV  H10  H  HCH2  0   0.246  -10.2660   0.8539   2.3776
 VHV  H11  H  HCH2  0   0.252   -9.1434   2.9611   2.4351
 VHV  H12  H  HCH2  0   0.235  -10.6241   3.8655   2.1033
 VHV  H13  H  HCR6  0   0.250  -19.6782   6.5508  -1.1458
 VHV  H14  H  HCH1  0   0.242  -12.2981   5.4313   0.8134
 VHV  H15  H  HCH3  0   0.233  -12.4503   7.5440  -0.5163
 VHV  H16  H  HCH3  0   0.237  -10.9255   6.7264  -0.8175
 VHV  H17  H  HCH3  0   0.223  -12.2236   6.6264  -2.0044
 VHV  H18  H  HCH3  0   0.247  -12.0727   3.2150  -0.3813
 VHV  H19  H  HCH3  0   0.230  -11.9009   4.0809  -1.9025
 VHV  H20  H  HCH3  0   0.240  -10.6875   4.2643  -0.6380
 VHV  H21  H  HCH2  0   0.244  -16.5457  -0.0025  -0.5003
 VHV  H22  H  HCH2  0   0.243  -15.6516   0.7167  -1.8250
 VHV  H23  H  HCH1  0   0.226  -17.1787   2.6911  -1.7877
 VHV  H24  H  HCH3  0   0.232  -17.8979   2.7071   0.5765
 VHV  H25  H  HCH3  0   0.230  -19.2918   2.5794  -0.4788
 VHV  H26  H  HCH3  0   0.213  -18.7006   1.1474   0.3619
 VHV  H27  H  HCH3  0   0.228  -19.1543   1.4970  -2.7161
 VHV  H28  H  HCH3  0   0.226  -17.6523   0.7708  -3.2850
 VHV  H29  H  HCH3  0   0.215  -18.5839  -0.0122  -2.0078
 VHV  H30  H  HCR6  0   0.255  -17.2266  10.0087  -0.5551
 VHV  H31  H  HCR6  0   0.256  -17.9767  10.9121  -2.7166
 VHV  H32  H  HCH2  0   0.263  -18.1463   8.3982   1.4178
 VHV  H33  H  HCH2  0   0.254  -18.4871   6.7562   0.8714
 VHV  H34  H  HCH2  0   0.193  -14.5531  -1.7527   3.3812
 VHV  H35  H  HCH2  0   0.210  -14.1403  -2.3075   1.7556
 VHV  H36  H  HNH1  0   0.402  -14.2542   6.9175   0.7816
 VHV  H37  H  HNH1  0   0.402  -14.8473   3.0224  -1.4683
 VHV  H38  H  HNH1  0   0.400  -14.9686   0.6049   2.3110
 VHV  H39  H  HNR5  0   0.396  -10.0307   3.7488   4.6540
 VHV  H40  H  HOH1  0   0.459  -13.0588  -3.4975   3.4809
 VHV  O38  O  O     0  -0.491  -13.2763   0.5438  -0.3338

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
 VHV  C2   C3   aromatic  1.389  0.020  1.389
 VHV  C2   C1   aromatic  1.388  0.020  1.388
 VHV  C3   C4   aromatic  1.390  0.020  1.390
 VHV  C1   C6   aromatic  1.390  0.020  1.390
 VHV  C37  C35  single    1.525  0.020  1.525
 VHV  O29  C9   double    1.212  0.020  1.212
 VHV  C4   C5   aromatic  1.393  0.020  1.393
 VHV  C4   C7   single    1.502  0.020  1.502
 VHV  C6   C5   aromatic  1.387  0.020  1.387
 VHV  C31  C30  single    1.526  0.020  1.526
 VHV  C32  C30  single    1.526  0.020  1.526
 VHV  C35  C34  single    1.532  0.020  1.532
 VHV  C35  C36  single    1.524  0.020  1.524
 VHV  C34  C14  single    1.526  0.020  1.526
 VHV  C11  C30  single    1.536  0.020  1.536
 VHV  C11  N10  single    1.443  0.020  1.443
 VHV  C11  C12  single    1.530  0.020  1.530
 VHV  C7   O8   single    1.429  0.020  1.429
 VHV  C9   N10  single    1.349  0.020  1.349
 VHV  C9   O8   single    1.338  0.020  1.338
 VHV  N13  C12  single    1.338  0.020  1.338
 VHV  N13  C14  single    1.442  0.020  1.442
 VHV  O38  C15  double    1.222  0.020  1.222
 VHV  C12  O33  double    1.222  0.020  1.222
 VHV  C14  C15  single    1.529  0.020  1.529
 VHV  C15  N16  single    1.342  0.020  1.342
 VHV  N16  C17  single    1.449  0.020  1.449
 VHV  C21  C22  single    1.529  0.020  1.529
 VHV  C21  C20  single    1.528  0.020  1.528
 VHV  C17  C8   single    1.525  0.020  1.525
 VHV  C17  C19  single    1.529  0.020  1.529
 VHV  C22  N23  single    1.448  0.020  1.448
 VHV  C8   O9   single    1.407  0.020  1.407
 VHV  C20  C19  single    1.520  0.020  1.520
 VHV  C20  C24  single    1.520  0.020  1.520
 VHV  N23  C24  single    1.344  0.020  1.344
 VHV  C24  O26  double    1.221  0.020  1.221
 VHV  C1   H1   single    0.930  0.020  1.080
 VHV  C11  H2   single    0.970  0.020  1.090
 VHV  C14  H3   single    0.970  0.020  1.090
 VHV  C17  H4   single    0.970  0.020  1.090
 VHV  C19  H5   single    0.970  0.020  1.090
 VHV  C19  H6   single    0.970  0.020  1.090
 VHV  C2   H7   single    0.930  0.020  1.080
 VHV  C20  H8   single    0.970  0.020  1.090
 VHV  C21  H9   single    0.970  0.020  1.090
 VHV  C21  H10  single    0.970  0.020  1.090
 VHV  C22  H11  single    0.970  0.020  1.090
 VHV  C22  H12  single    0.970  0.020  1.090
 VHV  C3   H13  single    0.930  0.020  1.080
 VHV  C30  H14  single    0.970  0.020  1.090
 VHV  C31  H15  single    0.970  0.020  1.090
 VHV  C31  H16  single    0.970  0.020  1.090
 VHV  C31  H17  single    0.970  0.020  1.090
 VHV  C32  H18  single    0.970  0.020  1.090
 VHV  C32  H19  single    0.970  0.020  1.090
 VHV  C32  H20  single    0.970  0.020  1.090
 VHV  C34  H21  single    0.970  0.020  1.090
 VHV  C34  H22  single    0.970  0.020  1.090
 VHV  C35  H23  single    0.970  0.020  1.090
 VHV  C36  H24  single    0.970  0.020  1.090
 VHV  C36  H25  single    0.970  0.020  1.090
 VHV  C36  H26  single    0.970  0.020  1.090
 VHV  C37  H27  single    0.970  0.020  1.090
 VHV  C37  H28  single    0.970  0.020  1.090
 VHV  C37  H29  single    0.970  0.020  1.090
 VHV  C5   H30  single    0.930  0.020  1.080
 VHV  C6   H31  single    0.930  0.020  1.080
 VHV  C7   H32  single    0.970  0.020  1.090
 VHV  C7   H33  single    0.970  0.020  1.090
 VHV  C8   H34  single    0.970  0.020  1.090
 VHV  C8   H35  single    0.970  0.020  1.090
 VHV  N10  H36  single    0.890  0.020  1.040
 VHV  N13  H37  single    0.860  0.020  1.020
 VHV  N16  H38  single    0.860  0.020  1.020
 VHV  N23  H39  single    0.860  0.020  1.020
 VHV  O9   H40  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
 VHV  H1   C1   C6   120.16  3.000
 VHV  H1   C1   C2   120.12  3.000
 VHV  C6   C1   C2   119.72  3.000
 VHV  H2   C11  N10  108.87  3.000
 VHV  H2   C11  C30  108.23  3.000
 VHV  N10  C11  C30  110.38  3.000
 VHV  H2   C11  C12  110.08  3.000
 VHV  N10  C11  C12  109.22  3.000
 VHV  C30  C11  C12  110.05  3.000
 VHV  O33  C12  N13  123.29  3.000
 VHV  O33  C12  C11  120.77  3.000
 VHV  N13  C12  C11  115.93  3.000
 VHV  H3   C14  N13  107.88  3.000
 VHV  H3   C14  C34  109.06  3.000
 VHV  N13  C14  C34  110.42  3.000
 VHV  H3   C14  C15  109.50  3.000
 VHV  N13  C14  C15  109.60  3.000
 VHV  C34  C14  C15  110.33  3.000
 VHV  O38  C15  N16  124.30  3.000
 VHV  N16  C15  C14  114.80  3.000
 VHV  O38  C15  C14  120.89  3.000
 VHV  H4   C17  N16  106.88  3.000
 VHV  H4   C17  C8   108.31  3.000
 VHV  N16  C17  C8   108.80  3.000
 VHV  H4   C17  C19  109.53  3.000
 VHV  C8   C17  C19  112.54  3.000
 VHV  N16  C17  C19  110.59  3.000
 VHV  H6   C19  H5   106.79  3.000
 VHV  H6   C19  C20  109.61  3.000
 VHV  H5   C19  C20  109.38  3.000
 VHV  H6   C19  C17  108.59  3.000
 VHV  H5   C19  C17  109.33  3.000
 VHV  C20  C19  C17  112.96  3.000
 VHV  H7   C2   C3   119.85  3.000
 VHV  H7   C2   C1   120.11  3.000
 VHV  C3   C2   C1   120.05  3.000
 VHV  H8   C20  C24  105.61  3.000
 VHV  H8   C20  C21  108.94  3.000
 VHV  C24  C20  C21  103.04  3.000
 VHV  H8   C20  C19  109.43  3.000
 VHV  C24  C20  C19  113.22  3.000
 VHV  C21  C20  C19  115.96  3.000
 VHV  H10  C21  H9   107.81  3.000
 VHV  H10  C21  C22  109.80  3.000
 VHV  H9   C21  C22  112.36  3.000
 VHV  H10  C21  C20  109.87  3.000
 VHV  H9   C21  C20  113.44  3.000
 VHV  C22  C21  C20  103.51  3.000
 VHV  H12  C22  H11  107.90  3.000
 VHV  H12  C22  N23  111.11  3.000
 VHV  H11  C22  N23  111.23  3.000
 VHV  H12  C22  C21  111.63  3.000
 VHV  H11  C22  C21  112.88  3.000
 VHV  N23  C22  C21  102.08  3.000
 VHV  O26  C24  N23  126.14  3.000
 VHV  O26  C24  C20  126.41  3.000
 VHV  N23  C24  C20  107.43  3.000
 VHV  H13  C3   C4   119.62  3.000
 VHV  H13  C3   C2   119.78  3.000
 VHV  C4   C3   C2   120.60  3.000
 VHV  H14  C30  C32  108.42  3.000
 VHV  H14  C30  C31  108.69  3.000
 VHV  C32  C30  C31  109.78  3.000
 VHV  H14  C30  C11  107.55  3.000
 VHV  C32  C30  C11  110.84  3.000
 VHV  C31  C30  C11  111.46  3.000
 VHV  H17  C31  H16  107.63  3.000
 VHV  H17  C31  H15  107.82  3.000
 VHV  H16  C31  H15  107.33  3.000
 VHV  H17  C31  C30  110.86  3.000
 VHV  H16  C31  C30  109.99  3.000
 VHV  H15  C31  C30  113.01  3.000
 VHV  H20  C32  H19  107.67  3.000
 VHV  H20  C32  H18  107.38  3.000
 VHV  H19  C32  H18  107.43  3.000
 VHV  H20  C32  C30  110.04  3.000
 VHV  H19  C32  C30  110.88  3.000
 VHV  H18  C32  C30  113.22  3.000
 VHV  H22  C34  H21  106.31  3.000
 VHV  H22  C34  C35  109.60  3.000
 VHV  H21  C34  C35  109.14  3.000
 VHV  H22  C34  C14  109.13  3.000
 VHV  H21  C34  C14  107.98  3.000
 VHV  C35  C34  C14  114.36  3.000
 VHV  H23  C35  C37  107.98  3.000
 VHV  H23  C35  C36  107.73  3.000
 VHV  C37  C35  C36  110.62  3.000
 VHV  H23  C35  C34  108.65  3.000
 VHV  C36  C35  C34  112.34  3.000
 VHV  C37  C35  C34  109.40  3.000
 VHV  H26  C36  H25  107.60  3.000
 VHV  H26  C36  H24  108.07  3.000
 VHV  H25  C36  H24  106.93  3.000
 VHV  H26  C36  C35  111.05  3.000
 VHV  H25  C36  C35  110.62  3.000
 VHV  H24  C36  C35  112.36  3.000
 VHV  H29  C37  H28  107.76  3.000
 VHV  H29  C37  H27  107.60  3.000
 VHV  H28  C37  H27  107.75  3.000
 VHV  H29  C37  C35  110.91  3.000
 VHV  H28  C37  C35  111.61  3.000
 VHV  H27  C37  C35  111.04  3.000
 VHV  C7   C4   C5   120.22  3.000
 VHV  C7   C4   C3   120.74  3.000
 VHV  C5   C4   C3   119.04  3.000
 VHV  H30  C5   C6   119.57  3.000
 VHV  H30  C5   C4   119.91  3.000
 VHV  C6   C5   C4   120.52  3.000
 VHV  H31  C6   C5   119.78  3.000
 VHV  H31  C6   C1   120.14  3.000
 VHV  C5   C6   C1   120.08  3.000
 VHV  H33  C7   H32  107.91  3.000
 VHV  H33  C7   O8   110.63  3.000
 VHV  H32  C7   O8   104.19  3.000
 VHV  H33  C7   C4   110.84  3.000
 VHV  H32  C7   C4   110.51  3.000
 VHV  O8   C7   C4   112.48  3.000
 VHV  H35  C8   H34  107.12  3.000
 VHV  H35  C8   O9   111.77  3.000
 VHV  H34  C8   O9   111.73  3.000
 VHV  H35  C8   C17  108.46  3.000
 VHV  H34  C8   C17  108.96  3.000
 VHV  O9   C8   C17  108.71  3.000
 VHV  O8   C9   O29  124.36  3.000
 VHV  O8   C9   N10  111.24  3.000
 VHV  O29  C9   N10  124.40  3.000
 VHV  H36  N10  C9   118.45  3.000
 VHV  H36  N10  C11  118.53  3.000
 VHV  C9   N10  C11  119.91  3.000
 VHV  H37  N13  C14  118.40  3.000
 VHV  H37  N13  C12  119.06  3.000
 VHV  C14  N13  C12  122.48  3.000
 VHV  H38  N16  C17  117.13  3.000
 VHV  H38  N16  C15  117.72  3.000
 VHV  C17  N16  C15  124.67  3.000
 VHV  H39  N23  C24  122.07  3.000
 VHV  H39  N23  C22  122.60  3.000
 VHV  C24  N23  C22  114.39  3.000
 VHV  C9   O8   C7   116.67  3.000
 VHV  H40  O9   C8   108.35  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
 VHV  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 VHV  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 VHV  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 VHV  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 VHV  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 VHV  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 VHV  CONST_07  C22  N23  C24  C20     0.00   0.0  0
 VHV  CONST_08  C7   C4   C3   C2    180.00   0.0  0
 VHV  CONST_09  C7   C4   C5   C6    180.00   0.0  0
 VHV  CONST_10  O26  C24  N23  C22   180.00   0.0  0
 VHV  CONST_11  H13  C3   C2   C1    180.00   0.0  0
 VHV  CONST_12  H30  C5   C6   C1    180.00   0.0  0
 VHV  CONST_13  H31  C6   C1   C2    180.00   0.0  0
 VHV  CONST_14  H1   C1   C2   C3    180.00   0.0  0
 VHV  CONST_15  H7   C2   C3   C4    180.00   0.0  0
 VHV  CONST_16  H39  N23  C24  C20   180.00   0.0  0
 VHV  CONST_17  C14  N13  C12  C11   180.00   0.0  0
 VHV  CONST_18  O33  C12  N13  C14     0.00   0.0  0
 VHV  CONST_19  C17  N16  C15  C14   180.00   0.0  0
 VHV  CONST_20  O38  C15  N16  C17     0.00   0.0  0
 VHV  CONST_21  H37  N13  C12  C11     0.00   0.0  0
 VHV  CONST_22  H38  N16  C15  C14     0.00   0.0  0
 VHV  Var_01    N23  C22  C21  C20    29.47  30.0  1
 VHV  Var_02    C24  N23  C22  C21   -20.34  30.0  1
 VHV  Var_03    O8   C7   C4   C3    119.87  30.0  2
 VHV  Var_04    O29  C9   N10  C11    -8.14  30.0  1
 VHV  Var_05    C37  C35  C34  C14   177.43  30.0  1
 VHV  Var_06    H15  C31  C30  C11    61.33  30.0  3
 VHV  Var_07    H18  C32  C30  C11   -56.24  30.0  3
 VHV  Var_08    H27  C37  C35  C34  -179.45  30.0  3
 VHV  Var_09    H24  C36  C35  C34    63.18  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
 VHV  chir_01  C11  C30  N10  C12  positiv
 VHV  chir_02  C14  N13  C34  C15  negativ
 VHV  chir_03  C17  N16  C8   C19  positiv
 VHV  chir_04  C20  C24  C19  C21  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
 VHV  plan-1  C1   0.020
 VHV  plan-1  C2   0.020
 VHV  plan-1  C3   0.020
 VHV  plan-1  C4   0.020
 VHV  plan-1  C5   0.020
 VHV  plan-1  C6   0.020
 VHV  plan-1  C7   0.020
 VHV  plan-1  H1   0.020
 VHV  plan-1  H7   0.020
 VHV  plan-1  H13  0.020
 VHV  plan-1  H30  0.020
 VHV  plan-1  H31  0.020
 VHV  plan-2  C14  0.020
 VHV  plan-2  C15  0.020
 VHV  plan-2  C17  0.020
 VHV  plan-2  N16  0.020
 VHV  plan-2  H38  0.020
 VHV  plan-2  O38  0.020
 VHV  plan-3  C11  0.020
 VHV  plan-3  C12  0.020
 VHV  plan-3  C14  0.020
 VHV  plan-3  N13  0.020
 VHV  plan-3  O33  0.020
 VHV  plan-3  H37  0.020
 VHV  plan-4  C20  0.020
 VHV  plan-4  C22  0.020
 VHV  plan-4  C24  0.020
 VHV  plan-4  N23  0.020
 VHV  plan-4  O26  0.020
 VHV  plan-4  H39  0.020
 VHV  plan-5  C9   0.020
 VHV  plan-5  N10  0.020
 VHV  plan-5  O29  0.020
 VHV  plan-5  O8   0.020

