# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 04:06:20 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c(c1C)c2cccc3c(CCCO[C@@H]4CCCc5ccccc45)c([nH]c23)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
 HVN  HVN  '3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid'  ligand  65  34  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HVN
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
 HVN  C1   C  CR5   0   0.253   6.0930   0.2272  -0.0666
 HVN  C2   C  CH3   0  -0.518   7.7772  -1.5217   2.4425
 HVN  C3   C  CR5   0   0.423   5.6609  -1.5918   1.1236
 HVN  C7   C  CR16  0  -0.363   3.6023  -2.1215  -1.3558
 HVN  C8   C  CR16  0  -0.250   2.3872  -2.2887  -2.0472
 HVN  C9   C  CR16  0  -0.380   1.4069  -1.3228  -2.0106
 HVN  C10  C  CR56  0   0.056   1.6385  -0.1650  -1.2532
 HVN  C11  C  CR5   0   0.073   0.8518   0.9911  -0.9707
 HVN  C12  C  CH2   0  -0.541  -0.5330   1.2325  -1.4695
 HVN  C13  C  CH2   0  -0.459  -1.5872   0.6519  -0.5240
 HVN  C14  C  CH2   0  -0.134  -2.9916   0.9320  -1.0189
 HVN  C15  C  CH1   0   0.044  -5.2550   0.3989  -0.5367
 HVN  C16  C  CH2   0  -0.473  -5.8940   1.7688  -0.3476
 HVN  C19  C  CR6   0   0.076  -7.3337  -0.5102   0.6079
 HVN  C20  C  CR16  0  -0.301  -7.9907  -1.5583   1.2540
 HVN  C21  C  CR16  0  -0.256  -7.3560  -2.7627   1.5062
 HVN  C22  C  CR16  0  -0.261  -6.0370  -2.9370   1.1056
 HVN  C24  C  CR6   0   0.029  -6.0063  -0.6874   0.2067
 HVN  O1   O  OH1   0  -0.607   2.2981   3.5667   1.1570
 HVN  O2   O  O     0  -0.435   0.2037   3.5997   0.3701
 HVN  C25  C  CR5   0   0.138   1.6143   1.7686  -0.1281
 HVN  N2   N  NR15  0  -0.749   2.8263   1.1561   0.1003
 HVN  C26  C  CR56  0   0.297   2.8620  -0.0231  -0.5657
 HVN  C6   C  CR6   0   0.030   3.8776  -0.9920  -0.6056
 HVN  C5   C  CR5   0  -0.234   5.1381  -0.7995   0.1154
 HVN  C4   C  CH3   0  -0.748   5.1279  -2.8211   1.7653
 HVN  N1   N  NR5   0  -0.322   6.8292  -1.0243   1.4753
 HVN  N    N  N     0  -0.312   7.1095   0.0665   0.7589
 HVN  C    C  CH3   0  -0.745   6.0525   1.3533  -1.0432
 HVN  O    O  O2    0  -0.498  -3.9111   0.3679  -0.1129
 HVN  C23  C  CR16  0  -0.293  -5.3743  -1.9057   0.4613
 HVN  C18  C  CH2   0  -0.497  -8.0648   0.7904   0.3874
 HVN  C17  C  CH2   0  -0.454  -7.3846   1.6861  -0.6362
 HVN  H1   H  HCH3  0   0.255   8.3777  -2.3319   2.0282
 HVN  H2   H  HCH3  0   0.268   8.4332  -0.7073   2.7346
 HVN  H3   H  HCH3  0   0.255   7.2576  -1.8864   3.3259
 HVN  H4   H  HCR6  0   0.249   4.3556  -2.8969  -1.4255
 HVN  H5   H  HCR6  0   0.252   2.2316  -3.1925  -2.6217
 HVN  H6   H  HCR6  0   0.247   0.4776  -1.4584  -2.5503
 HVN  H7   H  HCH2  0   0.250  -0.7116   2.3002  -1.6001
 HVN  H8   H  HCH2  0   0.242  -0.6406   0.7775  -2.4581
 HVN  H9   H  HCH2  0   0.232  -1.4409  -0.4273  -0.4257
 HVN  H10  H  HCH2  0   0.235  -1.4551   1.0854   0.4703
 HVN  H11  H  HCH2  0   0.198  -3.1368   2.0170  -1.1145
 HVN  H12  H  HCH2  0   0.198  -3.1327   0.5054  -2.0228
 HVN  H13  H  HCH1  0   0.213  -5.2988   0.1543  -1.6116
 HVN  H14  H  HCH2  0   0.226  -5.7312   2.1055   0.6817
 HVN  H15  H  HCH2  0   0.242  -5.4147   2.4990  -1.0032
 HVN  H16  H  HCR6  0   0.244  -9.0200  -1.4200   1.5653
 HVN  H17  H  HCR6  0   0.251  -7.8863  -3.5615   2.0088
 HVN  H18  H  HCR6  0   0.250  -5.5279  -3.8737   1.2941
 HVN  H19  H  HOH1  0   0.492   2.0427   4.4140   1.5511
 HVN  H20  H  HNR5  0   0.412   3.5317   1.4817   0.7412
 HVN  H21  H  HCH3  0   0.258   5.0157  -2.6992   2.8442
 HVN  H22  H  HCH3  0   0.262   4.1502  -3.0604   1.3535
 HVN  H23  H  HCH3  0   0.259   5.7811  -3.6795   1.6000
 HVN  H24  H  HCH3  0   0.239   5.4570   2.1930  -0.6794
 HVN  H25  H  HCH3  0   0.253   7.0550   1.7300  -1.2405
 HVN  H26  H  HCH3  0   0.243   5.6156   1.0358  -1.9898
 HVN  H27  H  HCR6  0   0.246  -4.3476  -2.0504   0.1513
 HVN  H28  H  HCH2  0   0.248  -9.0967   0.5860   0.0929
 HVN  H29  H  HCH2  0   0.245  -8.1260   1.3211   1.3437
 HVN  H30  H  HCH2  0   0.242  -7.8344   2.6799  -0.6210
 HVN  H31  H  HCH2  0   0.226  -7.5415   1.2896  -1.6446
 HVN  C27  C  C     0   0.478   1.2779   3.0548   0.4742

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
 HVN  C18  C17  single    1.521  0.020  1.521
 HVN  C18  C19  single    1.508  0.020  1.508
 HVN  C17  C16  single    1.521  0.020  1.521
 HVN  C20  C19  aromatic  1.396  0.020  1.396
 HVN  C20  C21  aromatic  1.385  0.020  1.385
 HVN  C19  C24  aromatic  1.398  0.020  1.398
 HVN  C21  C22  aromatic  1.389  0.020  1.389
 HVN  C16  C15  single    1.523  0.020  1.523
 HVN  C24  C15  single    1.516  0.020  1.516
 HVN  C24  C23  aromatic  1.396  0.020  1.396
 HVN  C15  O    single    1.409  0.020  1.409
 HVN  C22  C23  aromatic  1.385  0.020  1.385
 HVN  O    C14  single    1.409  0.020  1.409
 HVN  C14  C13  single    1.515  0.020  1.515
 HVN  C8   C9   aromatic  1.377  0.020  1.377
 HVN  C8   C7   aromatic  1.408  0.020  1.408
 HVN  C    C1   single    1.491  0.020  1.491
 HVN  C9   C10  aromatic  1.403  0.020  1.403
 HVN  C7   C6   aromatic  1.384  0.020  1.384
 HVN  C13  C12  single    1.530  0.020  1.530
 HVN  C10  C26  aromatic  1.410  0.020  1.410
 HVN  C10  C11  aromatic  1.427  0.020  1.427
 HVN  C6   C26  aromatic  1.404  0.020  1.404
 HVN  C6   C5   single    1.465  0.020  1.465
 HVN  C1   C5   aromatic  1.414  0.020  1.414
 HVN  C1   N    aromatic  1.319  0.020  1.319
 HVN  C12  C11  single    1.492  0.020  1.492
 HVN  C26  N2   aromatic  1.355  0.020  1.355
 HVN  C5   C3   aromatic  1.385  0.020  1.385
 HVN  C11  C25  aromatic  1.377  0.020  1.377
 HVN  N    N1   aromatic  1.335  0.020  1.335
 HVN  N2   C25  aromatic  1.377  0.020  1.377
 HVN  C25  C27  single    1.460  0.020  1.460
 HVN  C3   N1   aromatic  1.346  0.020  1.346
 HVN  C3   C4   single    1.486  0.020  1.486
 HVN  N1   C2   single    1.443  0.020  1.443
 HVN  O2   C27  double    1.209  0.020  1.209
 HVN  C27  O1   single    1.330  0.020  1.330
 HVN  C2   H1   single    0.970  0.020  1.090
 HVN  C2   H2   single    0.970  0.020  1.090
 HVN  C2   H3   single    0.970  0.020  1.090
 HVN  C7   H4   single    0.930  0.020  1.080
 HVN  C8   H5   single    0.930  0.020  1.080
 HVN  C9   H6   single    0.930  0.020  1.080
 HVN  C12  H7   single    0.970  0.020  1.090
 HVN  C12  H8   single    0.970  0.020  1.090
 HVN  C13  H9   single    0.970  0.020  1.090
 HVN  C13  H10  single    0.970  0.020  1.090
 HVN  C14  H11  single    0.970  0.020  1.090
 HVN  C14  H12  single    0.970  0.020  1.090
 HVN  C15  H13  single    0.970  0.020  1.090
 HVN  C16  H14  single    0.970  0.020  1.090
 HVN  C16  H15  single    0.970  0.020  1.090
 HVN  C20  H16  single    0.930  0.020  1.080
 HVN  C21  H17  single    0.930  0.020  1.080
 HVN  C22  H18  single    0.930  0.020  1.080
 HVN  O1   H19  single    0.850  0.020  0.980
 HVN  N2   H20  single    0.860  0.020  1.020
 HVN  C4   H21  single    0.970  0.020  1.090
 HVN  C4   H22  single    0.970  0.020  1.090
 HVN  C4   H23  single    0.970  0.020  1.090
 HVN  C    H24  single    0.970  0.020  1.090
 HVN  C    H25  single    0.970  0.020  1.090
 HVN  C    H26  single    0.970  0.020  1.090
 HVN  C23  H27  single    0.930  0.020  1.080
 HVN  C18  H28  single    0.970  0.020  1.090
 HVN  C18  H29  single    0.970  0.020  1.090
 HVN  C17  H30  single    0.970  0.020  1.090
 HVN  C17  H31  single    0.970  0.020  1.090

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
 HVN  C    C1   N    121.52  3.000
 HVN  N    C1   C5   110.57  3.000
 HVN  C    C1   C5   127.90  3.000
 HVN  H3   C2   H2   108.76  3.000
 HVN  H3   C2   H1   108.82  3.000
 HVN  H2   C2   H1   109.08  3.000
 HVN  H3   C2   N1   110.25  3.000
 HVN  H2   C2   N1   108.59  3.000
 HVN  H1   C2   N1   111.30  3.000
 HVN  N1   C3   C4   123.20  3.000
 HVN  C4   C3   C5   130.73  3.000
 HVN  N1   C3   C5   106.07  3.000
 HVN  H4   C7   C6   118.74  3.000
 HVN  H4   C7   C8   118.92  3.000
 HVN  C6   C7   C8   122.34  3.000
 HVN  H5   C8   C9   119.85  3.000
 HVN  H5   C8   C7   118.94  3.000
 HVN  C9   C8   C7   121.21  3.000
 HVN  H6   C9   C10  120.92  3.000
 HVN  H6   C9   C8   120.66  3.000
 HVN  C10  C9   C8   118.42  3.000
 HVN  C26  C10  C11  107.48  3.000
 HVN  C11  C10  C9   133.21  3.000
 HVN  C26  C10  C9   119.30  3.000
 HVN  C25  C11  C12  128.85  3.000
 HVN  C25  C11  C10  105.87  3.000
 HVN  C12  C11  C10  125.24  3.000
 HVN  H8   C12  H7   106.44  3.000
 HVN  H8   C12  C13  109.44  3.000
 HVN  H7   C12  C13  109.43  3.000
 HVN  H8   C12  C11  109.04  3.000
 HVN  H7   C12  C11  110.53  3.000
 HVN  C13  C12  C11  111.81  3.000
 HVN  H10  C13  H9   107.07  3.000
 HVN  H10  C13  C14  109.63  3.000
 HVN  H9   C13  C14  109.62  3.000
 HVN  H10  C13  C12  109.17  3.000
 HVN  H9   C13  C12  109.74  3.000
 HVN  C14  C13  C12  111.50  3.000
 HVN  H12  C14  H11  106.66  3.000
 HVN  H12  C14  O    110.36  3.000
 HVN  H11  C14  O    111.42  3.000
 HVN  H12  C14  C13  110.20  3.000
 HVN  H11  C14  C13  109.48  3.000
 HVN  O    C14  C13  108.72  3.000
 HVN  H13  C15  O    109.02  3.000
 HVN  H13  C15  C24  107.42  3.000
 HVN  O    C15  C24  108.02  3.000
 HVN  H13  C15  C16  107.68  3.000
 HVN  O    C15  C16  112.48  3.000
 HVN  C24  C15  C16  112.07  3.000
 HVN  H15  C16  H14  107.06  3.000
 HVN  H15  C16  C17  110.65  3.000
 HVN  H14  C16  C17  109.93  3.000
 HVN  H15  C16  C15  110.04  3.000
 HVN  H14  C16  C15  109.32  3.000
 HVN  C17  C16  C15  109.80  3.000
 HVN  C18  C19  C24  121.84  3.000
 HVN  C24  C19  C20  118.99  3.000
 HVN  C18  C19  C20  119.15  3.000
 HVN  H16  C20  C21  119.59  3.000
 HVN  H16  C20  C19  118.95  3.000
 HVN  C21  C20  C19  121.46  3.000
 HVN  H17  C21  C22  120.41  3.000
 HVN  H17  C21  C20  120.13  3.000
 HVN  C22  C21  C20  119.46  3.000
 HVN  H18  C22  C23  120.01  3.000
 HVN  H18  C22  C21  120.32  3.000
 HVN  C23  C22  C21  119.67  3.000
 HVN  C23  C24  C19  119.22  3.000
 HVN  C23  C24  C15  119.38  3.000
 HVN  C19  C24  C15  121.37  3.000
 HVN  H19  O1   C27  110.08  3.000
 HVN  N2   C25  C27  121.76  3.000
 HVN  C27  C25  C11  128.50  3.000
 HVN  N2   C25  C11  109.74  3.000
 HVN  H20  N2   C26  125.15  3.000
 HVN  H20  N2   C25  125.32  3.000
 HVN  C26  N2   C25  109.20  3.000
 HVN  C6   C26  N2   129.31  3.000
 HVN  N2   C26  C10  107.72  3.000
 HVN  C6   C26  C10  122.96  3.000
 HVN  C5   C6   C26  121.18  3.000
 HVN  C5   C6   C7   123.05  3.000
 HVN  C26  C6   C7   115.77  3.000
 HVN  C6   C5   C3   127.45  3.000
 HVN  C3   C5   C1   104.73  3.000
 HVN  C6   C5   C1   127.82  3.000
 HVN  H23  C4   H22  107.92  3.000
 HVN  H23  C4   H21  107.41  3.000
 HVN  H22  C4   H21  107.85  3.000
 HVN  H23  C4   C3   111.76  3.000
 HVN  H22  C4   C3   109.94  3.000
 HVN  H21  C4   C3   111.80  3.000
 HVN  N    N1   C3   112.75  3.000
 HVN  C3   N1   C2   126.89  3.000
 HVN  N    N1   C2   120.24  3.000
 HVN  N1   N    C1   105.88  3.000
 HVN  H26  C    H25  108.21  3.000
 HVN  H26  C    H24  107.15  3.000
 HVN  H25  C    H24  107.24  3.000
 HVN  H26  C    C1   111.09  3.000
 HVN  H25  C    C1   110.79  3.000
 HVN  H24  C    C1   112.17  3.000
 HVN  C15  O    C14  114.84  3.000
 HVN  H27  C23  C24  119.61  3.000
 HVN  H27  C23  C22  119.19  3.000
 HVN  C24  C23  C22  121.21  3.000
 HVN  H29  C18  H28  105.85  3.000
 HVN  H29  C18  C17  109.11  3.000
 HVN  H28  C18  C17  110.57  3.000
 HVN  H29  C18  C19  108.49  3.000
 HVN  H28  C18  C19  109.63  3.000
 HVN  C17  C18  C19  112.92  3.000
 HVN  H31  C17  H30  106.48  3.000
 HVN  H31  C17  C18  110.03  3.000
 HVN  H30  C17  C18  110.04  3.000
 HVN  H31  C17  C16  109.57  3.000
 HVN  H30  C17  C16  110.61  3.000
 HVN  C18  C17  C16  110.04  3.000
 HVN  C25  C27  O2   124.50  3.000
 HVN  O2   C27  O1   123.53  3.000
 HVN  C25  C27  O1   111.98  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
 HVN  CONST_03  N1   C3   C5   C1      0.00   0.0  0
 HVN  CONST_04  C3   N1   N    C1      0.00   0.0  0
 HVN  CONST_07  N    C1   C5   C3      0.00   0.0  0
 HVN  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 HVN  CONST_09  C10  C26  C6   C7      0.00   0.0  0
 HVN  CONST_10  N2   C26  C6   C7    180.00   0.0  0
 HVN  CONST_11  C26  C10  C9   C8      0.00   0.0  0
 HVN  CONST_12  C11  C10  C9   C8    180.00   0.0  0
 HVN  CONST_13  C26  C6   C7   C8      0.00   0.0  0
 HVN  CONST_14  C5   C6   C7   C8    180.00   0.0  0
 HVN  CONST_15  C6   C7   C8   C9      0.00   0.0  0
 HVN  CONST_16  C6   C26  C10  C9      0.00   0.0  0
 HVN  CONST_17  N2   C26  C10  C9    180.00   0.0  0
 HVN  CONST_18  C25  C11  C10  C9    180.00   0.0  0
 HVN  CONST_19  C5   C6   C26  C10   180.00   0.0  0
 HVN  CONST_20  C25  N2   C26  C10     0.00   0.0  0
 HVN  CONST_21  N2   C25  C11  C10     0.00   0.0  0
 HVN  CONST_22  C6   C26  C10  C11   180.00   0.0  0
 HVN  CONST_23  N2   C26  C10  C11     0.00   0.0  0
 HVN  CONST_24  C26  N2   C25  C11     0.00   0.0  0
 HVN  CONST_25  C22  C21  C20  C19     0.00   0.0  0
 HVN  CONST_26  C22  C23  C24  C19     0.00   0.0  0
 HVN  CONST_27  C23  C24  C19  C20     0.00   0.0  0
 HVN  CONST_28  C23  C22  C21  C20     0.00   0.0  0
 HVN  CONST_29  C24  C19  C20  C21     0.00   0.0  0
 HVN  CONST_30  C24  C23  C22  C21     0.00   0.0  0
 HVN  CONST_31  C26  C10  C11  C25     0.00   0.0  0
 HVN  CONST_32  C6   C26  N2   C25   180.00   0.0  0
 HVN  CONST_33  C5   C6   C26  N2      0.00   0.0  0
 HVN  CONST_34  N    C1   C5   C6    180.00   0.0  0
 HVN  CONST_35  N1   C3   C5   C6    180.00   0.0  0
 HVN  CONST_36  N1   N    C1   C5      0.00   0.0  0
 HVN  CONST_37  N    N1   C3   C5      0.00   0.0  0
 HVN  CONST_38  C4   C3   C5   C1    180.00   0.0  0
 HVN  CONST_39  C2   N1   N    C1    180.00   0.0  0
 HVN  CONST_40  C5   C3   N1   C2    180.00   0.0  0
 HVN  CONST_41  C    C1   C5   C3    180.00   0.0  0
 HVN  CONST_42  C12  C11  C10  C9      0.00   0.0  0
 HVN  CONST_43  C27  C25  C11  C10   180.00   0.0  0
 HVN  CONST_44  C26  C10  C11  C12   180.00   0.0  0
 HVN  CONST_45  N2   C25  C11  C12   180.00   0.0  0
 HVN  CONST_46  C26  N2   C25  C27   180.00   0.0  0
 HVN  CONST_47  C    C1   C5   C6      0.00   0.0  0
 HVN  CONST_48  C4   C3   C5   C6      0.00   0.0  0
 HVN  CONST_49  N    N1   C3   C4    180.00   0.0  0
 HVN  CONST_50  C    C1   N    N1    180.00   0.0  0
 HVN  CONST_51  H6   C9   C8   C7    180.00   0.0  0
 HVN  CONST_52  H4   C7   C8   C9    180.00   0.0  0
 HVN  CONST_53  H5   C8   C9   C10   180.00   0.0  0
 HVN  CONST_54  H20  N2   C26  C10   180.00   0.0  0
 HVN  CONST_55  H27  C23  C24  C15     0.00   0.0  0
 HVN  CONST_56  H17  C21  C20  C19   180.00   0.0  0
 HVN  CONST_57  H18  C22  C21  C20   180.00   0.0  0
 HVN  CONST_58  H16  C20  C21  C22   180.00   0.0  0
 HVN  CONST_59  H19  O1   C27  C25   180.00   0.0  0
 HVN  Var_01    C18  C17  C16  C15    64.93  30.0  1
 HVN  Var_02    C19  C18  C17  C16   -47.05  30.0  1
 HVN  Var_03    C17  C18  C19  C20  -164.42  30.0  1
 HVN  Var_04    C13  C12  C11  C10    88.52  30.0  2
 HVN  Var_05    O2   C27  C25  C11     4.65  30.0  2
 HVN  Var_06    H1   C2   N1   C3     78.18  30.0  2
 HVN  Var_07    H24  C    C1   C5     83.35  30.0  2
 HVN  Var_08    H21  C4   C3   C5   -122.16  30.0  2
 HVN  Var_09    C14  C13  C12  C11   178.54  30.0  1
 HVN  Var_10    H11  C14  O    C15    67.21  30.0  3
 HVN  Var_11    O    C14  C13  C12   179.67  30.0  1

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
 HVN  chir_01  C15  C16  C24  O  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
 HVN  plan-1  C1   0.020
 HVN  plan-1  C2   0.020
 HVN  plan-1  C3   0.020
 HVN  plan-1  C6   0.020
 HVN  plan-1  C5   0.020
 HVN  plan-1  C4   0.020
 HVN  plan-1  N1   0.020
 HVN  plan-1  N    0.020
 HVN  plan-1  C    0.020
 HVN  plan-2  C7   0.020
 HVN  plan-2  C8   0.020
 HVN  plan-2  C9   0.020
 HVN  plan-2  C10  0.020
 HVN  plan-2  C11  0.020
 HVN  plan-2  C12  0.020
 HVN  plan-2  C25  0.020
 HVN  plan-2  N2   0.020
 HVN  plan-2  C26  0.020
 HVN  plan-2  C6   0.020
 HVN  plan-2  C5   0.020
 HVN  plan-2  H4   0.020
 HVN  plan-2  H5   0.020
 HVN  plan-2  H6   0.020
 HVN  plan-2  H20  0.020
 HVN  plan-2  C27  0.020
 HVN  plan-3  C15  0.020
 HVN  plan-3  C19  0.020
 HVN  plan-3  C20  0.020
 HVN  plan-3  C21  0.020
 HVN  plan-3  C22  0.020
 HVN  plan-3  C24  0.020
 HVN  plan-3  C23  0.020
 HVN  plan-3  C18  0.020
 HVN  plan-3  H16  0.020
 HVN  plan-3  H17  0.020
 HVN  plan-3  H18  0.020
 HVN  plan-3  H27  0.020
 HVN  plan-4  O1   0.020
 HVN  plan-4  O2   0.020
 HVN  plan-4  C25  0.020
 HVN  plan-4  H19  0.020
 HVN  plan-4  C27  0.020

