# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 18:34:27 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  71  34  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -2.1207  -0.5212   4.3462
 HQM  C11  C  CH3   0  -0.650  -0.1840  -1.6601   3.2301
 HQM  C12  C  CH1   0  -0.062  -2.3414  -2.5609  -0.1626
 HQM  C13  C  CH2   0  -0.439  -1.5368  -2.6566  -1.4556
 HQM  C14  C  CH2   0  -0.430  -1.8863  -3.9232  -2.2340
 HQM  C15  C  CH2   0  -0.429  -3.3804  -4.0261  -2.5138
 HQM  C16  C  CH2   0  -0.429  -4.1867  -3.9120  -1.2261
 HQM  C17  C  CH2   0  -0.451  -3.8405  -2.6341  -0.4655
 HQM  C19  C  C     0   0.717   1.6387   0.1536  -0.2710
 HQM  C21  C  CR6   0   0.336   3.9072  -0.7541  -0.0091
 HQM  C22  C  CR16  0  -0.276   4.6296   0.3861   0.3361
 HQM  C23  C  CR16  0  -0.297   6.0113   0.3916   0.2181
 HQM  C24  C  CR6   0   0.086   6.7170  -0.7264  -0.2210
 HQM  C25  C  CR16  0  -0.295   5.9822  -1.8630  -0.5465
 HQM  C01  C  CR6   0   0.120  -2.0944   2.4223  -1.0903
 HQM  C02  C  CR16  0  -0.372  -0.8772   1.7671  -0.9290
 HQM  C03  C  CR6   0   0.357  -0.8243   0.5063  -0.3418
 HQM  C04  C  CR6   0   0.180  -2.0166  -0.1289   0.0641
 HQM  C05  C  CR16  0  -0.256  -3.2163   0.5490  -0.0921
 HQM  C06  C  CR16  0  -0.338  -3.2650   1.8126  -0.6649
 HQM  C08  C  CH2   0  -0.265  -2.4006  -1.4511   2.0410
 HQM  C09  C  CH1   0  -0.244  -1.4234  -0.7968   3.0187
 HQM  C26  C  CR16  0  -0.310   4.5993  -1.8787  -0.4510
 HQM  C27  C  CH3   0  -0.722   8.2154  -0.7150  -0.3098
 HQM  C29  C  CH1   0  -0.271  -2.1110   3.7486  -1.7669
 HQM  C30  C  CH2   0  -0.472  -3.0036   4.8534  -1.3475
 HQM  C31  C  CH1   0  -0.386  -1.5253   4.9891  -1.1099
 HQM  C32  C  C     0   0.555  -1.0152   4.8747   0.2723
 HQM  N07  N  NT    0  -0.535  -1.9197  -1.4192   0.6634
 HQM  N20  N  NH1   0  -0.788   2.5126  -0.8301   0.1187
 HQM  O28  O  O     0  -0.495   1.9991   1.2302  -0.7130
 HQM  O33  O  OH1   0  -0.600   0.2153   5.3691   0.3819
 HQM  O34  O  O     0  -0.447  -1.6134   4.3838   1.1984
 HQM  H1   H  HCH3  0   0.227  -2.9738   0.1466   4.2147
 HQM  H2   H  HCH3  0   0.215  -2.4898  -1.4463   4.7961
 HQM  H3   H  HCH3  0   0.229  -1.4410  -0.0557   5.0615
 HQM  H4   H  HCH3  0   0.219  -0.4419  -2.5812   3.7579
 HQM  H5   H  HCH3  0   0.208   0.2803  -1.9517   2.2873
 HQM  H6   H  HCH3  0   0.230   0.5699  -1.1361   3.8189
 HQM  H7   H  HCH1  0   0.221  -2.0876  -3.4442   0.4364
 HQM  H8   H  HCH2  0   0.218  -1.7291  -1.7806  -2.0846
 HQM  H9   H  HCH2  0   0.223  -0.4672  -2.6558  -1.2313
 HQM  H10  H  HCH2  0   0.230  -1.3210  -3.9427  -3.1686
 HQM  H11  H  HCH2  0   0.211  -1.5612  -4.7992  -1.6626
 HQM  H12  H  HCH2  0   0.210  -3.6772  -3.2253  -3.1998
 HQM  H13  H  HCH2  0   0.227  -3.6058  -4.9681  -3.0198
 HQM  H14  H  HCH2  0   0.229  -5.2572  -3.9348  -1.4434
 HQM  H15  H  HCH2  0   0.211  -3.9840  -4.7793  -0.5881
 HQM  H16  H  HCH2  0   0.234  -4.4185  -2.5905   0.4622
 HQM  H17  H  HCH2  0   0.216  -4.1442  -1.7704  -1.0653
 HQM  H18  H  HCR6  0   0.262   4.1264   1.2668   0.7067
 HQM  H19  H  HCR6  0   0.248   6.5516   1.2911   0.4895
 HQM  H20  H  HCR6  0   0.249   6.4934  -2.7524  -0.8953
 HQM  H21  H  HCR6  0   0.270   0.0312   2.2546  -1.2479
 HQM  H22  H  HCR6  0   0.257  -4.1342   0.0868   0.2478
 HQM  H23  H  HCR6  0   0.243  -4.2167   2.3158  -0.7798
 HQM  H24  H  HCH2  0   0.228  -2.5350  -2.4983   2.3294
 HQM  H25  H  HCH2  0   0.215  -3.3876  -0.9786   2.1403
 HQM  H26  H  HCH1  0   0.225  -1.1120   0.1656   2.5958
 HQM  H27  H  HCR6  0   0.264   4.0520  -2.7715  -0.7301
 HQM  H28  H  HCH3  0   0.246   8.6697  -0.9788   0.6479
 HQM  H29  H  HCH3  0   0.242   8.5771  -1.4322  -1.0463
 HQM  H30  H  HCH3  0   0.243   8.5933   0.2694  -0.5850
 HQM  H31  H  HCH1  0   0.295  -1.8860   3.7011  -2.8279
 HQM  H32  H  HCH2  0   0.274  -3.4387   5.4853  -2.1098
 HQM  H33  H  HCH2  0   0.266  -3.6268   4.7068  -0.4745
 HQM  H34  H  HCH1  0   0.291  -0.9648   5.6464  -1.7622
 HQM  H35  H  HNH1  0   0.406   0.1151  -1.0922   0.3602
 HQM  H36  H  HNH1  0   0.401   2.1454  -1.7590   0.2580
 HQM  H37  H  HOH1  0   0.478   0.5259   5.2730   1.2945
 HQM  N18  N  NH1   0  -0.795   0.3374  -0.2136  -0.0971

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    1.524  0.020  1.524
 HQM  C16  C17  single    1.527  0.020  1.527
 HQM  C14  C13  single    1.527  0.020  1.527
 HQM  C17  C12  single    1.531  0.020  1.531
 HQM  C13  C12  single    1.526  0.020  1.526
 HQM  C08  N07  single    1.459  0.020  1.459
 HQM  C08  C09  single    1.529  0.020  1.529
 HQM  C12  N07  single    1.471  0.020  1.471
 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  1.387  0.020  1.387
 HQM  C04  C03  aromatic  1.411  0.020  1.411
 HQM  C05  C06  aromatic  1.388  0.020  1.388
 HQM  N18  C03  single    1.388  0.020  1.388
 HQM  N18  C19  single    1.363  0.020  1.363
 HQM  N20  C19  single    1.372  0.020  1.372
 HQM  N20  C21  single    1.402  0.020  1.402
 HQM  C03  C02  aromatic  1.392  0.020  1.392
 HQM  C19  O28  double    1.218  0.020  1.218
 HQM  C21  C26  aromatic  1.392  0.020  1.392
 HQM  C21  C22  aromatic  1.393  0.020  1.393
 HQM  C26  C25  aromatic  1.386  0.020  1.386
 HQM  C22  C23  aromatic  1.387  0.020  1.387
 HQM  C06  C01  aromatic  1.387  0.020  1.387
 HQM  C25  C24  aromatic  1.392  0.020  1.392
 HQM  C23  C24  aromatic  1.393  0.020  1.393
 HQM  C24  C27  single    1.501  0.020  1.501
 HQM  C02  C01  aromatic  1.392  0.020  1.392
 HQM  C01  C29  single    1.489  0.020  1.489
 HQM  O34  C32  double    1.207  0.020  1.207
 HQM  C29  C31  single    1.521  0.020  1.521
 HQM  C29  C30  single    1.481  0.020  1.481
 HQM  C32  O33  single    1.331  0.020  1.331
 HQM  C32  C31  single    1.478  0.020  1.478
 HQM  C31  C30  single    1.503  0.020  1.503
 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    0.860  0.020  1.020
 HQM  N20  H36  single    0.860  0.020  1.020
 HQM  O33  H37  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
 HQM  H3   C10  H2   107.56  3.000
 HQM  H3   C10  H1   107.75  3.000
 HQM  H2   C10  H1   107.67  3.000
 HQM  H3   C10  C09  111.29  3.000
 HQM  H2   C10  C09  111.09  3.000
 HQM  H1   C10  C09  111.29  3.000
 HQM  H6   C11  H5   107.51  3.000
 HQM  H6   C11  H4   107.90  3.000
 HQM  H5   C11  H4   107.02  3.000
 HQM  H6   C11  C09  111.39  3.000
 HQM  H5   C11  C09  112.18  3.000
 HQM  H4   C11  C09  110.63  3.000
 HQM  H7   C12  N07  104.60  3.000
 HQM  H7   C12  C17  107.22  3.000
 HQM  N07  C12  C17  115.40  3.000
 HQM  H7   C12  C13  106.87  3.000
 HQM  N07  C12  C13  111.92  3.000
 HQM  C17  C12  C13  110.22  3.000
 HQM  H9   C13  H8   106.80  3.000
 HQM  H9   C13  C14  109.22  3.000
 HQM  H8   C13  C14  109.29  3.000
 HQM  H9   C13  C12  110.00  3.000
 HQM  H8   C13  C12  110.11  3.000
 HQM  C14  C13  C12  111.30  3.000
 HQM  H11  C14  H10  106.17  3.000
 HQM  H11  C14  C15  109.44  3.000
 HQM  H10  C14  C15  110.43  3.000
 HQM  H11  C14  C13  109.24  3.000
 HQM  H10  C14  C13  109.42  3.000
 HQM  C15  C14  C13  111.97  3.000
 HQM  H13  C15  H12  106.52  3.000
 HQM  H13  C15  C16  110.29  3.000
 HQM  H12  C15  C16  109.34  3.000
 HQM  H13  C15  C14  110.21  3.000
 HQM  H12  C15  C14  109.34  3.000
 HQM  C16  C15  C14  111.01  3.000
 HQM  H15  C16  H14  106.30  3.000
 HQM  H15  C16  C17  109.30  3.000
 HQM  H14  C16  C17  109.80  3.000
 HQM  H15  C16  C15  109.57  3.000
 HQM  H14  C16  C15  110.41  3.000
 HQM  C17  C16  C15  111.33  3.000
 HQM  H17  C17  H16  106.66  3.000
 HQM  H17  C17  C16  108.94  3.000
 HQM  H16  C17  C16  109.63  3.000
 HQM  H17  C17  C12  110.02  3.000
 HQM  H16  C17  C12  110.34  3.000
 HQM  C16  C17  C12  111.13  3.000
 HQM  O28  C19  N20  123.23  3.000
 HQM  O28  C19  N18  124.52  3.000
 HQM  N20  C19  N18  112.24  3.000
 HQM  N20  C21  C26  118.65  3.000
 HQM  C26  C21  C22  118.80  3.000
 HQM  N20  C21  C22  122.51  3.000
 HQM  H18  C22  C23  119.36  3.000
 HQM  H18  C22  C21  120.72  3.000
 HQM  C23  C22  C21  119.92  3.000
 HQM  H19  C23  C24  119.50  3.000
 HQM  H19  C23  C22  118.60  3.000
 HQM  C24  C23  C22  121.89  3.000
 HQM  C27  C24  C25  121.28  3.000
 HQM  C27  C24  C23  121.21  3.000
 HQM  C25  C24  C23  117.49  3.000
 HQM  H20  C25  C26  118.91  3.000
 HQM  H20  C25  C24  119.77  3.000
 HQM  C26  C25  C24  121.31  3.000
 HQM  C29  C01  C06  121.44  3.000
 HQM  C29  C01  C02  118.80  3.000
 HQM  C06  C01  C02  119.72  3.000
 HQM  H21  C02  C03  120.13  3.000
 HQM  H21  C02  C01  119.29  3.000
 HQM  C03  C02  C01  120.57  3.000
 HQM  N18  C03  C04  115.03  3.000
 HQM  N18  C03  C02  125.16  3.000
 HQM  C04  C03  C02  119.81  3.000
 HQM  N07  C04  C05  123.26  3.000
 HQM  C05  C04  C03  118.60  3.000
 HQM  N07  C04  C03  118.09  3.000
 HQM  H22  C05  C06  119.24  3.000
 HQM  H22  C05  C04  119.30  3.000
 HQM  C06  C05  C04  121.45  3.000
 HQM  H23  C06  C05  119.85  3.000
 HQM  H23  C06  C01  120.34  3.000
 HQM  C05  C06  C01  119.81  3.000
 HQM  H25  C08  H24  106.10  3.000
 HQM  H25  C08  N07  111.83  3.000
 HQM  H24  C08  N07  108.07  3.000
 HQM  H25  C08  C09  109.40  3.000
 HQM  H24  C08  C09  108.63  3.000
 HQM  N07  C08  C09  112.55  3.000
 HQM  H26  C09  C08  108.09  3.000
 HQM  H26  C09  C11  108.63  3.000
 HQM  C08  C09  C11  111.45  3.000
 HQM  H26  C09  C10  107.89  3.000
 HQM  C11  C09  C10  110.68  3.000
 HQM  C08  C09  C10  109.98  3.000
 HQM  H27  C26  C25  119.69  3.000
 HQM  H27  C26  C21  119.74  3.000
 HQM  C25  C26  C21  120.57  3.000
 HQM  H30  C27  H29  107.98  3.000
 HQM  H30  C27  H28  107.18  3.000
 HQM  H29  C27  H28  107.19  3.000
 HQM  H30  C27  C24  111.59  3.000
 HQM  H29  C27  C24  111.49  3.000
 HQM  H28  C27  C24  111.19  3.000
 HQM  H31  C29  C31  112.21  3.000
 HQM  H31  C29  C30  115.74  3.000
 HQM  C31  C29  C30   60.09  3.000
 HQM  H31  C29  C01  113.75  3.000
 HQM  C30  C29  C01  122.86  3.000
 HQM  C31  C29  C01  121.73  3.000
 HQM  H33  C30  H32  114.58  3.000
 HQM  H33  C30  C31  116.80  3.000
 HQM  H32  C30  C31  117.02  3.000
 HQM  H33  C30  C29  118.31  3.000
 HQM  H32  C30  C29  118.60  3.000
 HQM  C31  C30  C29   61.28  3.000
 HQM  H34  C31  C32  115.59  3.000
 HQM  H34  C31  C30  117.95  3.000
 HQM  C32  C31  C30  118.70  3.000
 HQM  H34  C31  C29  115.74  3.000
 HQM  C30  C31  C29   58.63  3.000
 HQM  C32  C31  C29  118.28  3.000
 HQM  O34  C32  O33  123.11  3.000
 HQM  O33  C32  C31  111.56  3.000
 HQM  O34  C32  C31  125.32  3.000
 HQM  C08  N07  C04  113.21  3.000
 HQM  C04  N07  C12  116.54  3.000
 HQM  C08  N07  C12  114.75  3.000
 HQM  H36  N20  C21  115.12  3.000
 HQM  H36  N20  C19  117.88  3.000
 HQM  C21  N20  C19  124.64  3.000
 HQM  H37  O33  C32  109.71  3.000
 HQM  H35  N18  C03  110.18  3.000
 HQM  H35  N18  C19  119.97  3.000
 HQM  C03  N18  C19  129.53  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_32  C04  C03  N18  C19   180.00   0.0  0
 HQM  CONST_33  C02  C03  N18  C19     0.00   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  CONST_44  H37  O33  C32  C31   180.00   0.0  0
 HQM  Var_01    C15  C16  C17  C12   -56.59  30.0  1
 HQM  Var_02    C15  C14  C13  C12    55.20  30.0  1
 HQM  Var_03    C16  C15  C14  C13   -54.24  30.0  1
 HQM  Var_04    C17  C16  C15  C14    54.83  30.0  1
 HQM  Var_05    C30  C31  C29  C01  -112.35  30.0  1
 HQM  Var_06    C31  C29  C01  C02   -69.89  30.0  2
 HQM  Var_07    O34  C32  C31  C29   -49.66  30.0  3
 HQM  Var_08    H28  C27  C24  C23    85.75  30.0  2
 HQM  Var_09    C09  C08  N07  C12   148.32  30.0  3
 HQM  Var_10    N07  C08  C09  C10   164.80  30.0  1
 HQM  Var_11    H4   C11  C09  C10    55.12  30.0  3
 HQM  Var_12    H1   C10  C09  C11   176.49  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-1  H37  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

