# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:50:37 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(C)cc3)[C@H]4C[C@H]4C(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
 HQM  HQM  '(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid'  ligand  70  34  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HQM
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
 HQM  C10  C  CH3    0  -0.657  -1.1539  -0.5562   4.1713
 HQM  C11  C  CH3    0  -0.652   0.3769  -1.9144   2.7237
 HQM  C12  C  CH1    0  -0.064  -2.4426  -2.5043  -0.1912
 HQM  C13  C  CH2    0  -0.442  -2.0316  -2.5635  -1.6596
 HQM  C14  C  CH2    0  -0.430  -2.6148  -3.7985  -2.3434
 HQM  C15  C  CH2    0  -0.429  -4.1318  -3.8651  -2.1997
 HQM  C16  C  CH2    0  -0.430  -4.5419  -3.7811  -0.7342
 HQM  C17  C  CH2    0  -0.449  -3.9712  -2.5244  -0.0835
 HQM  C19  C  C      0   0.704   1.7481   0.0915  -0.4387
 HQM  C21  C  CR6    0   0.352   4.0061  -0.8385  -0.0387
 HQM  C22  C  CR16   0  -0.288   4.6282   0.2552   0.5593
 HQM  C23  C  CR16   0  -0.301   6.0064   0.2568   0.7324
 HQM  C24  C  CR6    0   0.084   6.8034  -0.8142   0.3434
 HQM  C25  C  CR16   0  -0.285   6.1647  -1.9071  -0.2401
 HQM  C01  C  CR6    0   0.168  -1.9182   2.4375  -1.2499
 HQM  C02  C  CR16   0  -0.387  -0.7393   1.6961  -1.2219
 HQM  C03  C  CR6    0   0.340  -0.6911   0.4428  -0.6186
 HQM  C04  C  CR6    0   0.187  -1.8547  -0.1128  -0.0581
 HQM  C05  C  CR16   0  -0.262  -3.0187   0.6458  -0.0780
 HQM  C06  C  CR16   0  -0.319  -3.0580   1.9019  -0.6627
 HQM  C08  C  CH2    0  -0.266  -1.9738  -1.4152   1.9671
 HQM  C09  C  CH1    0  -0.244  -0.7588  -0.8969   2.7386
 HQM  C26  C  CR16   0  -0.327   4.7948  -1.9205  -0.4339
 HQM  C27  C  CH3    0  -0.724   8.2888  -0.8113   0.5595
 HQM  C29  C  CH1    0  -0.316  -1.8940   3.7529  -1.9407
 HQM  C30  C  CH2    0  -0.479  -3.0285   4.7193  -1.9494
 HQM  C31  C  CH1    0  -0.376  -1.7887   5.0743  -1.1916
 HQM  C32  C  C      0   0.416  -1.7784   5.0888   0.3251
 HQM  N07  N  NT     0  -0.531  -1.7691  -1.4119   0.5226
 HQM  N20  N  NH1    0  -0.787   2.6234  -0.9409  -0.2209
 HQM  O28  O  O      0  -0.492   2.0872   1.2580  -0.5187
 HQM  O33  O  OC    -1  -0.625  -0.7778   5.6195   0.8533
 HQM  O34  O  O      0  -0.600  -2.7448   4.5726   0.9178
 HQM  H1   H  HCH3   0   0.227  -1.9212   0.2193   4.2016
 HQM  H2   H  HCH3   0   0.214  -1.5478  -1.4342   4.6897
 HQM  H3   H  HCH3   0   0.228  -0.2971  -0.1959   4.7428
 HQM  H4   H  HCH3   0   0.217   0.0981  -2.8054   3.2916
 HQM  H5   H  HCH3   0   0.211   0.6250  -2.2420   1.7136
 HQM  H6   H  HCH3   0   0.228   1.2860  -1.5059   3.1669
 HQM  H7   H  HCH1   0   0.220  -2.0722  -3.4212   0.2865
 HQM  H8   H  HCH2   0   0.219  -2.3822  -1.6623  -2.1744
 HQM  H9   H  HCH2   0   0.225  -0.9421  -2.5759  -1.7466
 HQM  H10  H  HCH2   0   0.229  -2.3324  -3.8021  -3.3988
 HQM  H11  H  HCH2   0   0.212  -2.1714  -4.6971  -1.9008
 HQM  H12  H  HCH2   0   0.210  -4.5854  -3.0325  -2.7486
 HQM  H13  H  HCH2   0   0.226  -4.5137  -4.7835  -2.6526
 HQM  H14  H  HCH2   0   0.228  -5.6302  -3.7913  -0.6386
 HQM  H15  H  HCH2   0   0.210  -4.1736  -4.6660  -0.2023
 HQM  H16  H  HCH2   0   0.234  -4.2824  -2.4672   0.9632
 HQM  H17  H  HCH2   0   0.214  -4.3870  -1.6475  -0.5896
 HQM  H18  H  HCR6   0   0.266   4.0550   1.1029   0.9013
 HQM  H19  H  HCR6   0   0.248   6.4666   1.1217   1.1957
 HQM  H20  H  HCR6   0   0.248   6.7463  -2.7641  -0.5597
 HQM  H21  H  HCR6   0   0.252   0.1471   2.1080  -1.6817
 HQM  H22  H  HCR6   0   0.250  -3.9166   0.2547   0.3829
 HQM  H23  H  HCR6   0   0.231  -3.9867   2.4546  -0.6704
 HQM  H24  H  HCH2   0   0.224  -2.1714  -2.4449   2.2819
 HQM  H25  H  HCH2   0   0.214  -2.8624  -0.8350   2.2520
 HQM  H26  H  HCH1   0   0.225  -0.4176   0.0255   2.2552
 HQM  H27  H  HCR6   0   0.264   4.3294  -2.7822  -0.8981
 HQM  H28  H  HCH3   0   0.245   8.5787  -1.5320   1.3266
 HQM  H29  H  HCH3   0   0.243   8.8260  -1.0817  -0.3505
 HQM  H30  H  HCH3   0   0.242   8.6440   0.1675   0.8792
 HQM  H31  H  HCH1   0   0.258  -1.2969   3.7352  -2.8476
 HQM  H32  H  HCH2   0   0.246  -3.2402   5.2369  -2.8769
 HQM  H33  H  HCH2   0   0.247  -3.9027   4.4873  -1.3547
 HQM  H34  H  HCH1   0   0.235  -1.1195   5.7880  -1.6612
 HQM  H35  H  HNH1   0   0.402   0.2288  -1.2659  -0.1922
 HQM  H36  H  HNH1   0   0.404   2.2836  -1.8765  -0.3816
 HQM  N18  N  NH1    0  -0.784   0.4573  -0.3481  -0.5602

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
 HQM  C15  C16  single    1.524  0.020  1.524
 HQM  C15  C14  single    1.525  0.020  1.525
 HQM  C16  C17  single    1.526  0.020  1.526
 HQM  C14  C13  single    1.527  0.020  1.527
 HQM  C17  C12  single    1.533  0.020  1.533
 HQM  C13  C12  single    1.526  0.020  1.526
 HQM  C08  N07  single    1.459  0.020  1.459
 HQM  C08  C09  single    1.530  0.020  1.530
 HQM  C12  N07  single    1.468  0.020  1.468
 HQM  C10  C09  single    1.525  0.020  1.525
 HQM  N07  C04  single    1.426  0.020  1.426
 HQM  C09  C11  single    1.525  0.020  1.525
 HQM  C04  C05  aromatic  1.389  0.020  1.389
 HQM  C04  C03  aromatic  1.406  0.020  1.406
 HQM  C05  C06  aromatic  1.386  0.020  1.386
 HQM  N18  C03  single    1.396  0.020  1.396
 HQM  N18  C19  single    1.369  0.020  1.369
 HQM  N20  C19  single    1.371  0.020  1.371
 HQM  N20  C21  single    1.398  0.020  1.398
 HQM  C03  C02  aromatic  1.392  0.020  1.392
 HQM  C19  O28  double    1.217  0.020  1.217
 HQM  C21  C26  aromatic  1.396  0.020  1.396
 HQM  C21  C22  aromatic  1.393  0.020  1.393
 HQM  C26  C25  aromatic  1.384  0.020  1.384
 HQM  C22  C23  aromatic  1.389  0.020  1.389
 HQM  C06  C01  aromatic  1.390  0.020  1.390
 HQM  C25  C24  aromatic  1.394  0.020  1.394
 HQM  C23  C24  aromatic  1.391  0.020  1.391
 HQM  C24  C27  single    1.501  0.020  1.501
 HQM  C02  C01  aromatic  1.393  0.020  1.393
 HQM  C01  C29  single    1.486  0.020  1.486
 HQM  O34  C32  deloc     1.246  0.020  1.246
 HQM  C29  C31  single    1.523  0.020  1.523
 HQM  C29  C30  single    1.490  0.020  1.490
 HQM  C32  O33  deloc     1.250  0.020  1.250
 HQM  C32  C31  single    1.517  0.020  1.517
 HQM  C31  C30  single    1.496  0.020  1.496
 HQM  C10  H1   single    0.970  0.020  1.090
 HQM  C10  H2   single    0.970  0.020  1.090
 HQM  C10  H3   single    0.970  0.020  1.090
 HQM  C11  H4   single    0.970  0.020  1.090
 HQM  C11  H5   single    0.970  0.020  1.090
 HQM  C11  H6   single    0.970  0.020  1.090
 HQM  C12  H7   single    0.970  0.020  1.090
 HQM  C13  H8   single    0.970  0.020  1.090
 HQM  C13  H9   single    0.970  0.020  1.090
 HQM  C14  H10  single    0.970  0.020  1.090
 HQM  C14  H11  single    0.970  0.020  1.090
 HQM  C15  H12  single    0.970  0.020  1.090
 HQM  C15  H13  single    0.970  0.020  1.090
 HQM  C16  H14  single    0.970  0.020  1.090
 HQM  C16  H15  single    0.970  0.020  1.090
 HQM  C17  H16  single    0.970  0.020  1.090
 HQM  C17  H17  single    0.970  0.020  1.090
 HQM  C22  H18  single    0.930  0.020  1.080
 HQM  C23  H19  single    0.930  0.020  1.080
 HQM  C25  H20  single    0.930  0.020  1.080
 HQM  C02  H21  single    0.930  0.020  1.080
 HQM  C05  H22  single    0.930  0.020  1.080
 HQM  C06  H23  single    0.930  0.020  1.080
 HQM  C08  H24  single    0.970  0.020  1.090
 HQM  C08  H25  single    0.970  0.020  1.090
 HQM  C09  H26  single    0.970  0.020  1.090
 HQM  C26  H27  single    0.930  0.020  1.080
 HQM  C27  H28  single    0.970  0.020  1.090
 HQM  C27  H29  single    0.970  0.020  1.090
 HQM  C27  H30  single    0.970  0.020  1.090
 HQM  C29  H31  single    0.970  0.020  1.090
 HQM  C30  H32  single    0.970  0.020  1.090
 HQM  C30  H33  single    0.970  0.020  1.090
 HQM  C31  H34  single    0.970  0.020  1.090
 HQM  N18  H35  single    0.890  0.020  1.040
 HQM  N20  H36  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
 HQM  H3   C10  H2   107.44  3.000
 HQM  H3   C10  H1   107.63  3.000
 HQM  H2   C10  H1   107.71  3.000
 HQM  H3   C10  C09  111.25  3.000
 HQM  H2   C10  C09  111.07  3.000
 HQM  H1   C10  C09  111.54  3.000
 HQM  H6   C11  H5   107.41  3.000
 HQM  H6   C11  H4   107.87  3.000
 HQM  H5   C11  H4   107.12  3.000
 HQM  H6   C11  C09  111.53  3.000
 HQM  H5   C11  C09  112.27  3.000
 HQM  H4   C11  C09  110.42  3.000
 HQM  H7   C12  N07  104.77  3.000
 HQM  H7   C12  C17  107.15  3.000
 HQM  N07  C12  C17  115.66  3.000
 HQM  H7   C12  C13  107.18  3.000
 HQM  N07  C12  C13  111.91  3.000
 HQM  C17  C12  C13  109.62  3.000
 HQM  H9   C13  H8   106.91  3.000
 HQM  H9   C13  C14  109.62  3.000
 HQM  H8   C13  C14  109.43  3.000
 HQM  H9   C13  C12  110.21  3.000
 HQM  H8   C13  C12  109.52  3.000
 HQM  C14  C13  C12  111.06  3.000
 HQM  H11  C14  H10  106.44  3.000
 HQM  H11  C14  C15  109.19  3.000
 HQM  H10  C14  C15  110.37  3.000
 HQM  H11  C14  C13  109.14  3.000
 HQM  H10  C14  C13  109.66  3.000
 HQM  C15  C14  C13  111.89  3.000
 HQM  H13  C15  H12  106.63  3.000
 HQM  H13  C15  C16  110.54  3.000
 HQM  H12  C15  C16  109.18  3.000
 HQM  H13  C15  C14  110.19  3.000
 HQM  H12  C15  C14  109.35  3.000
 HQM  C16  C15  C14  110.84  3.000
 HQM  H15  C16  H14  106.54  3.000
 HQM  H15  C16  C17  109.41  3.000
 HQM  H14  C16  C17  110.06  3.000
 HQM  H15  C16  C15  109.37  3.000
 HQM  H14  C16  C15  110.59  3.000
 HQM  C17  C16  C15  110.78  3.000
 HQM  H17  C17  H16  107.01  3.000
 HQM  H17  C17  C16  108.70  3.000
 HQM  H16  C17  C16  110.17  3.000
 HQM  H17  C17  C12  109.63  3.000
 HQM  H16  C17  C12  110.51  3.000
 HQM  C16  C17  C12  110.73  3.000
 HQM  O28  C19  N20  123.65  3.000
 HQM  O28  C19  N18  124.37  3.000
 HQM  N20  C19  N18  111.98  3.000
 HQM  N20  C21  C26  117.71  3.000
 HQM  C26  C21  C22  118.53  3.000
 HQM  N20  C21  C22  123.71  3.000
 HQM  H18  C22  C23  119.13  3.000
 HQM  H18  C22  C21  121.04  3.000
 HQM  C23  C22  C21  119.83  3.000
 HQM  H19  C23  C24  119.40  3.000
 HQM  H19  C23  C22  118.39  3.000
 HQM  C24  C23  C22  122.20  3.000
 HQM  C27  C24  C25  121.01  3.000
 HQM  C27  C24  C23  121.70  3.000
 HQM  C25  C24  C23  117.28  3.000
 HQM  H20  C25  C26  118.83  3.000
 HQM  H20  C25  C24  119.84  3.000
 HQM  C26  C25  C24  121.33  3.000
 HQM  C29  C01  C06  123.43  3.000
 HQM  C29  C01  C02  117.83  3.000
 HQM  C06  C01  C02  118.72  3.000
 HQM  H21  C02  C03  119.97  3.000
 HQM  H21  C02  C01  118.88  3.000
 HQM  C03  C02  C01  121.15  3.000
 HQM  N18  C03  C04  116.13  3.000
 HQM  N18  C03  C02  123.85  3.000
 HQM  C04  C03  C02  120.00  3.000
 HQM  N07  C04  C05  123.62  3.000
 HQM  C05  C04  C03  118.16  3.000
 HQM  N07  C04  C03  118.21  3.000
 HQM  H22  C05  C06  118.91  3.000
 HQM  H22  C05  C04  119.45  3.000
 HQM  C06  C05  C04  121.64  3.000
 HQM  H23  C06  C05  119.40  3.000
 HQM  H23  C06  C01  120.31  3.000
 HQM  C05  C06  C01  120.28  3.000
 HQM  H25  C08  H24  106.03  3.000
 HQM  H25  C08  N07  111.66  3.000
 HQM  H24  C08  N07  108.19  3.000
 HQM  H25  C08  C09  109.43  3.000
 HQM  H24  C08  C09  108.48  3.000
 HQM  N07  C08  C09  112.78  3.000
 HQM  H26  C09  C08  108.06  3.000
 HQM  H26  C09  C11  108.99  3.000
 HQM  C08  C09  C11  111.13  3.000
 HQM  H26  C09  C10  107.89  3.000
 HQM  C11  C09  C10  110.56  3.000
 HQM  C08  C09  C10  110.11  3.000
 HQM  H27  C26  C25  119.53  3.000
 HQM  H27  C26  C21  119.66  3.000
 HQM  C25  C26  C21  120.81  3.000
 HQM  H30  C27  H29  107.88  3.000
 HQM  H30  C27  H28  107.48  3.000
 HQM  H29  C27  H28  106.96  3.000
 HQM  H30  C27  C24  111.51  3.000
 HQM  H29  C27  C24  111.52  3.000
 HQM  H28  C27  C24  111.26  3.000
 HQM  H31  C29  C31  112.77  3.000
 HQM  H31  C29  C30  115.10  3.000
 HQM  C31  C29  C30   59.52  3.000
 HQM  H31  C29  C01  112.50  3.000
 HQM  C30  C29  C01  124.36  3.000
 HQM  C31  C29  C01  122.73  3.000
 HQM  H33  C30  H32  114.52  3.000
 HQM  H33  C30  C31  116.23  3.000
 HQM  H32  C30  C31  118.85  3.000
 HQM  H33  C30  C29  118.20  3.000
 HQM  H32  C30  C29  117.63  3.000
 HQM  C31  C30  C29   61.32  3.000
 HQM  H34  C31  C32  114.98  3.000
 HQM  H34  C31  C30  116.61  3.000
 HQM  C32  C31  C30  120.96  3.000
 HQM  H34  C31  C29  113.61  3.000
 HQM  C30  C31  C29   59.17  3.000
 HQM  C32  C31  C29  120.04  3.000
 HQM  O34  C32  O33  126.58  3.000
 HQM  O33  C32  C31  115.60  3.000
 HQM  O34  C32  C31  117.81  3.000
 HQM  C08  N07  C04  113.39  3.000
 HQM  C04  N07  C12  116.90  3.000
 HQM  C08  N07  C12  114.53  3.000
 HQM  H36  N20  C21  114.96  3.000
 HQM  H36  N20  C19  117.28  3.000
 HQM  C21  N20  C19  126.64  3.000
 HQM  H35  N18  C03  110.02  3.000
 HQM  H35  N18  C19  118.07  3.000
 HQM  C03  N18  C19  126.70  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
 HQM  CONST_01  C24  C25  C26  C21     0.00   0.0  0
 HQM  CONST_02  C24  C23  C22  C21     0.00   0.0  0
 HQM  CONST_03  C25  C26  C21  C22     0.00   0.0  0
 HQM  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 HQM  CONST_05  C26  C21  C22  C23     0.00   0.0  0
 HQM  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 HQM  CONST_07  C04  C05  C06  C01     0.00   0.0  0
 HQM  CONST_08  C04  C03  C02  C01     0.00   0.0  0
 HQM  CONST_09  C05  C04  C03  C02     0.00   0.0  0
 HQM  CONST_10  C05  C06  C01  C02     0.00   0.0  0
 HQM  CONST_11  C06  C05  C04  C03     0.00   0.0  0
 HQM  CONST_12  C06  C01  C02  C03     0.00   0.0  0
 HQM  CONST_13  C29  C01  C02  C03   180.00   0.0  0
 HQM  CONST_14  C29  C01  C06  C05   180.00   0.0  0
 HQM  CONST_15  C27  C24  C23  C22   180.00   0.0  0
 HQM  CONST_16  N20  C21  C22  C23   180.00   0.0  0
 HQM  CONST_17  N20  C21  C26  C25   180.00   0.0  0
 HQM  CONST_18  N18  C03  C02  C01   180.00   0.0  0
 HQM  CONST_19  N07  C04  C03  C02   180.00   0.0  0
 HQM  CONST_20  N18  C03  C04  C05   180.00   0.0  0
 HQM  CONST_21  N07  C04  C05  C06   180.00   0.0  0
 HQM  CONST_22  C27  C24  C25  C26   180.00   0.0  0
 HQM  CONST_25  H20  C25  C26  C21   180.00   0.0  0
 HQM  CONST_26  H19  C23  C22  C21   180.00   0.0  0
 HQM  CONST_27  H27  C26  C21  C22   180.00   0.0  0
 HQM  CONST_28  H18  C22  C23  C24   180.00   0.0  0
 HQM  CONST_29  H22  C05  C06  C01   180.00   0.0  0
 HQM  CONST_30  H23  C06  C01  C02   180.00   0.0  0
 HQM  CONST_31  H21  C02  C03  C04   180.00   0.0  0
 HQM  CONST_39  H35  N18  C03  C02   180.00   0.0  0
 HQM  CONST_40  O28  C19  N20  C21     0.00   0.0  0
 HQM  CONST_41  O28  C19  N18  C03     0.00   0.0  0
 HQM  CONST_42  N18  C19  N20  C21   180.00   0.0  0
 HQM  CONST_43  N20  C19  N18  C03   180.00   0.0  0
 HQM  Var_01    C15  C16  C17  C12   -58.20  30.0  1
 HQM  Var_02    C15  C14  C13  C12    55.47  30.0  1
 HQM  Var_03    C16  C15  C14  C13   -54.38  30.0  1
 HQM  Var_04    C17  C16  C15  C14    55.57  30.0  1
 HQM  Var_05    C30  C31  C29  C01  -113.59  30.0  1
 HQM  Var_06    C31  C29  C01  C02  -100.93  30.0  2
 HQM  Var_07    O34  C32  C31  C29   -57.37  30.0  2
 HQM  Var_08    H28  C27  C24  C23   110.18  30.0  2
 HQM  Var_09    C09  C08  N07  C12   146.66  30.0  2
 HQM  Var_10    N07  C08  C09  C10   164.20  30.0  2
 HQM  Var_11    H4   C11  C09  C10    55.68  30.0  3
 HQM  Var_12    H1   C10  C09  C11   176.29  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
 HQM  chir_01  C12  C17  C13  N07  negativ
 HQM  chir_02  C29  C01  C31  C30  both
 HQM  chir_03  C31  C29  C32  C30  both

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
 HQM  plan-1  C31  0.020
 HQM  plan-1  C32  0.020
 HQM  plan-1  O33  0.020
 HQM  plan-1  O34  0.020
 HQM  plan-2  C21  0.020
 HQM  plan-2  C22  0.020
 HQM  plan-2  C23  0.020
 HQM  plan-2  C24  0.020
 HQM  plan-2  C25  0.020
 HQM  plan-2  C26  0.020
 HQM  plan-2  C27  0.020
 HQM  plan-2  N20  0.020
 HQM  plan-2  H18  0.020
 HQM  plan-2  H19  0.020
 HQM  plan-2  H20  0.020
 HQM  plan-2  H27  0.020
 HQM  plan-3  C01  0.020
 HQM  plan-3  C02  0.020
 HQM  plan-3  C03  0.020
 HQM  plan-3  C04  0.020
 HQM  plan-3  C05  0.020
 HQM  plan-3  C06  0.020
 HQM  plan-3  C29  0.020
 HQM  plan-3  N07  0.020
 HQM  plan-3  H21  0.020
 HQM  plan-3  H22  0.020
 HQM  plan-3  H23  0.020
 HQM  plan-3  N18  0.020
 HQM  plan-4  C12  0.020
 HQM  plan-4  C04  0.020
 HQM  plan-4  C08  0.020
 HQM  plan-4  N07  0.020
 HQM  plan-5  C19  0.020
 HQM  plan-5  C21  0.020
 HQM  plan-5  C03  0.020
 HQM  plan-5  N20  0.020
 HQM  plan-5  O28  0.020
 HQM  plan-5  H35  0.020
 HQM  plan-5  H36  0.020
 HQM  plan-5  N18  0.020

