# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 15:51:00 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]24
#
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
 QYM  QYM  (9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol  ligand  69  32  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QYM
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
 QYM  CAA  C  CR16  0  -0.314  -3.1953   1.9539  -1.1606
 QYM  CAB  C  CR16  0  -0.384  -4.4158   2.5117  -1.5044
 QYM  CAC  C  CR6   0   0.345  -5.5051   2.3502  -0.6559
 QYM  CAD  C  CR16  0  -0.384  -5.3328   1.6419   0.5243
 QYM  CAE  C  CR66  0   0.078  -4.1034   1.0845   0.8662
 QYM  CAF  C  CR66  0   0.105  -3.0006   1.2191   0.0095
 QYM  CAG  C  C     0  -0.530  -4.0207   0.3300   2.1674
 QYM  CAH  C  C     0  -0.426  -2.5939   0.0638   2.6144
 QYM  CAI  C  CR16  0  -0.259  -1.7321  -0.4277   1.4591
 QYM  CAJ  C  CR16  0  -0.298  -1.6225   0.6790   0.3899
 QYM  CAK  C  CH1   0  -0.196  -2.2682  -1.6933   0.8114
 QYM  CAL  C  CT    0  -0.092  -1.3734  -2.2161  -0.3186
 QYM  CAM  C  CH2   0  -0.408  -1.2715  -1.1253  -1.3782
 QYM  CAN  C  CH1   0  -0.327  -0.7772   0.2282  -0.8231
 QYM  CAO  C  CH2   0  -0.447  -2.5496  -2.9322   1.6619
 QYM  CAP  C  CH2   0  -0.489  -2.6137  -4.0736   0.6199
 QYM  CAQ  C  CH1   0   0.101  -2.2065  -3.4366  -0.7293
 QYM  CAS  C  CH3   0  -0.668   0.0050  -2.6903   0.1594
 QYM  CAU  C  CR6   0   0.145   0.7258   0.2746  -0.5858
 QYM  CAV  C  CR16  0  -0.280   1.5844  -0.0585  -1.6393
 QYM  CAW  C  CR16  0  -0.337   2.9586  -0.0291  -1.5089
 QYM  CAX  C  CR6   0   0.365   3.5446   0.3461  -0.2979
 QYM  CAY  C  CR16  0  -0.374   2.7151   0.7079   0.7556
 QYM  CAZ  C  CR16  0  -0.314   1.3307   0.6742   0.5984
 QYM  CBB  C  CH2   0  -0.210   5.5278   0.6837   0.9659
 QYM  CBC  C  CH2   0  -0.292   7.0245   0.5624   0.7833
 QYM  CBE  C  CH3   0  -0.526   7.4686   2.8240   0.0712
 QYM  CBF  C  CH3   0  -0.520   8.9399   1.0546  -0.5450
 QYM  NBD  N  NT    0  -0.400   7.5710   1.4175  -0.2496
 QYM  OAR  O  OH1   0  -0.639  -6.7273   2.8594  -0.9229
 QYM  OAT  O  OH1   0  -0.675  -1.5045  -4.2919  -1.5977
 QYM  OBA  O  O2    0  -0.469   4.8920   0.3348  -0.2492
 QYM  H1   H  HCR6  0   0.246  -2.3742   2.1194  -1.8454
 QYM  H2   H  HCR6  0   0.263  -4.5100   3.0733  -2.4274
 QYM  H3   H  HCR6  0   0.248  -6.1746   1.5247   1.1987
 QYM  H4   H  H     0   0.252  -4.5599   0.8824   2.9406
 QYM  H5   H  H     0   0.246  -4.5632  -0.6150   2.0580
 QYM  H6   H  H     0   0.230  -2.1551   0.9814   3.0196
 QYM  H7   H  H     0   0.237  -2.5920  -0.6635   3.4297
 QYM  H8   H  HCR6  0   0.230  -0.7341  -0.6304   1.8581
 QYM  H9   H  HCR6  0   0.253  -1.1027   1.5269   0.8523
 QYM  H10  H  HCH1  0   0.226  -3.2200  -1.4270   0.3291
 QYM  H11  H  HCH2  0   0.233  -0.6459  -1.4430  -2.2160
 QYM  H12  H  HCH2  0   0.224  -2.2716  -0.9618  -1.7954
 QYM  H13  H  HCH1  0   0.260  -0.9359   0.9491  -1.6292
 QYM  H14  H  HCH2  0   0.222  -1.7484  -3.1002   2.3863
 QYM  H15  H  HCH2  0   0.232  -3.4738  -2.8462   2.2352
 QYM  H16  H  HCH2  0   0.228  -1.9227  -4.8810   0.8711
 QYM  H17  H  HCH2  0   0.234  -3.6089  -4.5180   0.5607
 QYM  H18  H  HCH1  0   0.196  -3.1157  -3.0652  -1.2277
 QYM  H19  H  HCH3  0   0.241   0.5788  -1.9098   0.6517
 QYM  H20  H  HCH3  0   0.229  -0.0650  -3.5277   0.8548
 QYM  H21  H  HCH3  0   0.228   0.6047  -3.0257  -0.6872
 QYM  H22  H  HCR6  0   0.246   1.1729  -0.3515  -2.5977
 QYM  H23  H  HCR6  0   0.254   3.5900  -0.2964  -2.3476
 QYM  H24  H  HCR6  0   0.273   3.1149   1.0198   1.7107
 QYM  H25  H  HCR6  0   0.248   0.7400   0.9689   1.4556
 QYM  H26  H  HCH2  0   0.235   5.2250   0.0062   1.7726
 QYM  H27  H  HCH2  0   0.225   5.2415   1.6954   1.2742
 QYM  H28  H  HCH2  0   0.202   7.4835   0.7525   1.7695
 QYM  H29  H  HCH2  0   0.241   7.2605  -0.4749   0.5306
 QYM  H30  H  HCH3  0   0.235   7.8892   3.4166  -0.7422
 QYM  H31  H  HCH3  0   0.235   6.4281   3.1297   0.1841
 QYM  H32  H  HCH3  0   0.191   8.0012   3.1006   0.9953
 QYM  H33  H  HCH3  0   0.191   9.6208   1.1772   0.3121
 QYM  H34  H  HCH3  0   0.233   8.9927   0.0123  -0.8636
 QYM  H35  H  HCH3  0   0.233   9.3206   1.6723  -1.3596
 QYM  H37  H  HOH1  0   0.472  -6.7155   3.3305  -1.7631
 QYM  H38  H  HOH1  0   0.447  -2.0852  -5.0213  -1.8338

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
 QYM  CBF  NBD  single    1.447  0.020  1.447
 QYM  NBD  CBE  single    1.446  0.020  1.446
 QYM  NBD  CBC  single    1.448  0.020  1.448
 QYM  CBC  CBB  single    1.513  0.020  1.513
 QYM  CBB  OBA  single    1.415  0.020  1.415
 QYM  OBA  CAX  single    1.348  0.020  1.348
 QYM  CAX  CAW  aromatic  1.397  0.020  1.397
 QYM  CAX  CAY  aromatic  1.389  0.020  1.389
 QYM  CAW  CAV  aromatic  1.381  0.020  1.381
 QYM  CAY  CAZ  aromatic  1.394  0.020  1.394
 QYM  CAV  CAU  aromatic  1.399  0.020  1.399
 QYM  CAZ  CAU  aromatic  1.389  0.020  1.389
 QYM  CAU  CAN  single    1.522  0.020  1.522
 QYM  CAS  CAL  single    1.534  0.020  1.534
 QYM  CAB  CAA  aromatic  1.385  0.020  1.385
 QYM  CAB  CAC  aromatic  1.390  0.020  1.390
 QYM  CAA  CAF  aromatic  1.395  0.020  1.395
 QYM  OAR  CAC  single    1.351  0.020  1.351
 QYM  CAC  CAD  aromatic  1.387  0.020  1.387
 QYM  CAJ  CAF  single    1.528  0.020  1.528
 QYM  CAJ  CAN  single    1.546  0.020  1.546
 QYM  CAJ  CAI  single    1.543  0.020  1.543
 QYM  CAF  CAE  aromatic  1.403  0.020  1.403
 QYM  CAN  CAM  single    1.544  0.020  1.544
 QYM  CAD  CAE  aromatic  1.393  0.020  1.393
 QYM  CAE  CAG  single    1.506  0.020  1.506
 QYM  CAG  CAH  single    1.519  0.020  1.519
 QYM  CAI  CAK  single    1.519  0.020  1.519
 QYM  CAI  CAH  single    1.523  0.020  1.523
 QYM  CAL  CAM  single    1.524  0.020  1.524
 QYM  CAL  CAK  single    1.533  0.020  1.533
 QYM  CAL  CAQ  single    1.534  0.020  1.534
 QYM  OAT  CAQ  single    1.407  0.020  1.407
 QYM  CAK  CAO  single    1.529  0.020  1.529
 QYM  CAO  CAP  single    1.547  0.020  1.547
 QYM  CAQ  CAP  single    1.547  0.020  1.547
 QYM  CAA  H1   single    0.930  0.020  1.080
 QYM  CAB  H2   single    0.930  0.020  1.080
 QYM  CAD  H3   single    0.930  0.020  1.080
 QYM  CAG  H4   single    0.970  0.020  1.090
 QYM  CAG  H5   single    0.970  0.020  1.090
 QYM  CAH  H6   single    0.970  0.020  1.090
 QYM  CAH  H7   single    0.970  0.020  1.090
 QYM  CAI  H8   single    0.970  0.020  1.090
 QYM  CAJ  H9   single    0.970  0.020  1.090
 QYM  CAK  H10  single    0.970  0.020  1.090
 QYM  CAM  H11  single    0.970  0.020  1.090
 QYM  CAM  H12  single    0.970  0.020  1.090
 QYM  CAN  H13  single    0.970  0.020  1.090
 QYM  CAO  H14  single    0.970  0.020  1.090
 QYM  CAO  H15  single    0.970  0.020  1.090
 QYM  CAP  H16  single    0.970  0.020  1.090
 QYM  CAP  H17  single    0.970  0.020  1.090
 QYM  CAQ  H18  single    0.970  0.020  1.090
 QYM  CAS  H19  single    0.970  0.020  1.090
 QYM  CAS  H20  single    0.970  0.020  1.090
 QYM  CAS  H21  single    0.970  0.020  1.090
 QYM  CAV  H22  single    0.930  0.020  1.080
 QYM  CAW  H23  single    0.930  0.020  1.080
 QYM  CAY  H24  single    0.930  0.020  1.080
 QYM  CAZ  H25  single    0.930  0.020  1.080
 QYM  CBB  H26  single    0.970  0.020  1.090
 QYM  CBB  H27  single    0.970  0.020  1.090
 QYM  CBC  H28  single    0.970  0.020  1.090
 QYM  CBC  H29  single    0.970  0.020  1.090
 QYM  CBE  H30  single    0.970  0.020  1.090
 QYM  CBE  H31  single    0.970  0.020  1.090
 QYM  CBE  H32  single    0.970  0.020  1.090
 QYM  CBF  H33  single    0.970  0.020  1.090
 QYM  CBF  H34  single    0.970  0.020  1.090
 QYM  CBF  H35  single    0.970  0.020  1.090
 QYM  OAR  H37  single    0.850  0.020  0.980
 QYM  OAT  H38  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
 QYM  H1   CAA  CAF  120.36  3.000
 QYM  H1   CAA  CAB  116.75  3.000
 QYM  CAF  CAA  CAB  122.89  3.000
 QYM  H2   CAB  CAC  120.77  3.000
 QYM  H2   CAB  CAA  119.75  3.000
 QYM  CAC  CAB  CAA  119.48  3.000
 QYM  OAR  CAC  CAD  118.23  3.000
 QYM  CAD  CAC  CAB  118.77  3.000
 QYM  OAR  CAC  CAB  123.00  3.000
 QYM  H3   CAD  CAE  119.28  3.000
 QYM  H3   CAD  CAC  119.19  3.000
 QYM  CAE  CAD  CAC  121.53  3.000
 QYM  CAG  CAE  CAF  122.16  3.000
 QYM  CAG  CAE  CAD  117.46  3.000
 QYM  CAF  CAE  CAD  120.37  3.000
 QYM  CAJ  CAF  CAE  121.53  3.000
 QYM  CAE  CAF  CAA  116.93  3.000
 QYM  CAJ  CAF  CAA  121.38  3.000
 QYM  H5   CAG  H4   105.22  3.000
 QYM  H5   CAG  CAH  110.09  3.000
 QYM  H4   CAG  CAH  110.12  3.000
 QYM  H5   CAG  CAE  108.58  3.000
 QYM  H4   CAG  CAE  109.32  3.000
 QYM  CAH  CAG  CAE  113.18  3.000
 QYM  H7   CAH  H6   106.32  3.000
 QYM  H7   CAH  CAI  110.51  3.000
 QYM  H6   CAH  CAI  108.93  3.000
 QYM  H7   CAH  CAG  109.76  3.000
 QYM  H6   CAH  CAG  109.79  3.000
 QYM  CAI  CAH  CAG  111.41  3.000
 QYM  H8   CAI  CAK  108.85  3.000
 QYM  H8   CAI  CAJ  108.72  3.000
 QYM  CAK  CAI  CAJ  109.10  3.000
 QYM  H8   CAI  CAH  107.43  3.000
 QYM  CAK  CAI  CAH  113.11  3.000
 QYM  CAJ  CAI  CAH  109.54  3.000
 QYM  H9   CAJ  CAN  107.28  3.000
 QYM  H9   CAJ  CAI  107.22  3.000
 QYM  CAN  CAJ  CAI  111.94  3.000
 QYM  H9   CAJ  CAF  105.02  3.000
 QYM  CAI  CAJ  CAF  111.22  3.000
 QYM  CAN  CAJ  CAF  113.63  3.000
 QYM  H10  CAK  CAO  106.32  3.000
 QYM  H10  CAK  CAL  105.33  3.000
 QYM  CAO  CAK  CAL  103.95  3.000
 QYM  H10  CAK  CAI  106.90  3.000
 QYM  CAO  CAK  CAI  120.19  3.000
 QYM  CAL  CAK  CAI  113.10  3.000
 QYM  CAS  CAL  CAQ  109.00  3.000
 QYM  CAQ  CAL  CAM  114.81  3.000
 QYM  CAS  CAL  CAM  112.19  3.000
 QYM  CAQ  CAL  CAK   98.73  3.000
 QYM  CAM  CAL  CAK  107.90  3.000
 QYM  CAS  CAL  CAK  113.59  3.000
 QYM  H12  CAM  H11  105.90  3.000
 QYM  H12  CAM  CAN  107.35  3.000
 QYM  H11  CAM  CAN  110.32  3.000
 QYM  H12  CAM  CAL  108.08  3.000
 QYM  H11  CAM  CAL  111.30  3.000
 QYM  CAN  CAM  CAL  113.50  3.000
 QYM  H13  CAN  CAU  103.78  3.000
 QYM  H13  CAN  CAM  105.46  3.000
 QYM  CAU  CAN  CAM  113.50  3.000
 QYM  H13  CAN  CAJ  107.88  3.000
 QYM  CAM  CAN  CAJ  111.26  3.000
 QYM  CAU  CAN  CAJ  114.13  3.000
 QYM  H15  CAO  H14  106.54  3.000
 QYM  H15  CAO  CAP  112.15  3.000
 QYM  H14  CAO  CAP  111.31  3.000
 QYM  H15  CAO  CAK  112.60  3.000
 QYM  H14  CAO  CAK  111.00  3.000
 QYM  CAP  CAO  CAK  103.35  3.000
 QYM  H17  CAP  H16  106.76  3.000
 QYM  H17  CAP  CAQ  111.12  3.000
 QYM  H16  CAP  CAQ  109.79  3.000
 QYM  H17  CAP  CAO  112.01  3.000
 QYM  H16  CAP  CAO  111.37  3.000
 QYM  CAQ  CAP  CAO  105.83  3.000
 QYM  H18  CAQ  OAT  109.74  3.000
 QYM  H18  CAQ  CAP  108.45  3.000
 QYM  OAT  CAQ  CAP  114.80  3.000
 QYM  H18  CAQ  CAL  107.53  3.000
 QYM  CAP  CAQ  CAL  103.72  3.000
 QYM  OAT  CAQ  CAL  112.21  3.000
 QYM  H21  CAS  H20  107.10  3.000
 QYM  H21  CAS  H19  106.40  3.000
 QYM  H20  CAS  H19  107.25  3.000
 QYM  H21  CAS  CAL  110.32  3.000
 QYM  H20  CAS  CAL  112.23  3.000
 QYM  H19  CAS  CAL  113.18  3.000
 QYM  CAZ  CAU  CAV  116.32  3.000
 QYM  CAZ  CAU  CAN  124.88  3.000
 QYM  CAV  CAU  CAN  118.76  3.000
 QYM  H22  CAV  CAW  117.87  3.000
 QYM  H22  CAV  CAU  119.82  3.000
 QYM  CAW  CAV  CAU  122.31  3.000
 QYM  H23  CAW  CAX  119.54  3.000
 QYM  H23  CAW  CAV  120.11  3.000
 QYM  CAX  CAW  CAV  120.35  3.000
 QYM  OBA  CAX  CAY  124.86  3.000
 QYM  CAY  CAX  CAW  118.50  3.000
 QYM  OBA  CAX  CAW  116.64  3.000
 QYM  H24  CAY  CAZ  118.28  3.000
 QYM  H24  CAY  CAX  121.62  3.000
 QYM  CAZ  CAY  CAX  120.10  3.000
 QYM  H25  CAZ  CAY  116.52  3.000
 QYM  H25  CAZ  CAU  121.08  3.000
 QYM  CAY  CAZ  CAU  122.40  3.000
 QYM  H27  CBB  H26  106.95  3.000
 QYM  H27  CBB  OBA  110.60  3.000
 QYM  H26  CBB  OBA  110.81  3.000
 QYM  H27  CBB  CBC  111.50  3.000
 QYM  H26  CBB  CBC  108.21  3.000
 QYM  OBA  CBB  CBC  108.73  3.000
 QYM  H29  CBC  H28  106.26  3.000
 QYM  H29  CBC  NBD  108.29  3.000
 QYM  H28  CBC  NBD  112.24  3.000
 QYM  H29  CBC  CBB  108.52  3.000
 QYM  H28  CBC  CBB  106.84  3.000
 QYM  NBD  CBC  CBB  114.34  3.000
 QYM  H32  CBE  H31  107.70  3.000
 QYM  H32  CBE  H30  107.62  3.000
 QYM  H31  CBE  H30  107.04  3.000
 QYM  H32  CBE  NBD  113.32  3.000
 QYM  H31  CBE  NBD  111.30  3.000
 QYM  H30  CBE  NBD  109.61  3.000
 QYM  H35  CBF  H34  107.81  3.000
 QYM  H35  CBF  H33  107.59  3.000
 QYM  H34  CBF  H33  107.67  3.000
 QYM  H35  CBF  NBD  109.92  3.000
 QYM  H34  CBF  NBD  110.18  3.000
 QYM  H33  CBF  NBD  113.46  3.000
 QYM  CBF  NBD  CBE  110.87  3.000
 QYM  CBE  NBD  CBC  112.91  3.000
 QYM  CBF  NBD  CBC  110.78  3.000
 QYM  H37  OAR  CAC  110.22  3.000
 QYM  H38  OAT  CAQ  108.14  3.000
 QYM  CBB  OBA  CAX  118.56  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
 QYM  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 QYM  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 QYM  CONST_03  CAE  CAF  CAA  CAB     0.00   0.0  0
 QYM  CONST_04  CAE  CAD  CAC  CAB     0.00   0.0  0
 QYM  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 QYM  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 QYM  CONST_07  CAX  CAW  CAV  CAU     0.00   0.0  0
 QYM  CONST_08  CAX  CAY  CAZ  CAU     0.00   0.0  0
 QYM  CONST_09  CAY  CAX  CAW  CAV     0.00   0.0  0
 QYM  CONST_10  CAY  CAZ  CAU  CAV     0.00   0.0  0
 QYM  CONST_11  CAZ  CAY  CAX  CAW     0.00   0.0  0
 QYM  CONST_12  CAZ  CAU  CAV  CAW     0.00   0.0  0
 QYM  CONST_13  CAW  CAV  CAU  CAN   180.00   0.0  0
 QYM  CONST_14  CAY  CAZ  CAU  CAN   180.00   0.0  0
 QYM  CONST_15  OAR  CAC  CAB  CAA   180.00   0.0  0
 QYM  CONST_16  OAR  CAC  CAD  CAE   180.00   0.0  0
 QYM  CONST_17  OBA  CAX  CAW  CAV   180.00   0.0  0
 QYM  CONST_18  OBA  CAX  CAY  CAZ   180.00   0.0  0
 QYM  CONST_19  H3   CAD  CAC  CAB   180.00   0.0  0
 QYM  CONST_20  H1   CAA  CAB  CAC   180.00   0.0  0
 QYM  CONST_21  H2   CAB  CAC  CAD   180.00   0.0  0
 QYM  CONST_22  H22  CAV  CAU  CAN     0.00   0.0  0
 QYM  CONST_23  H25  CAZ  CAU  CAN     0.00   0.0  0
 QYM  CONST_24  H23  CAW  CAV  CAU   180.00   0.0  0
 QYM  CONST_25  H24  CAY  CAZ  CAU   180.00   0.0  0
 QYM  Var_01    CAH  CAG  CAE  CAD  -165.69  30.0  1
 QYM  Var_02    CAI  CAH  CAG  CAE   -44.90  30.0  1
 QYM  Var_03    CAQ  CAP  CAO  CAK     6.26  30.0  1
 QYM  Var_04    CBC  CBB  OBA  CAX   178.53  30.0  1
 QYM  Var_05    CBF  NBD  CBC  CBB  -168.52  30.0  2
 QYM  Var_06    OBA  CBB  CBC  NBD    60.14  30.0  3
 QYM  Var_07    H33  CBF  NBD  CBC   -62.41  30.0  3
 QYM  Var_08    H30  CBE  NBD  CBC  -179.67  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
 QYM  chir_01  CAI  CAJ  CAK  CAH  positiv
 QYM  chir_02  CAJ  CAF  CAN  CAI  positiv
 QYM  chir_03  CAK  CAI  CAL  CAO  negativ
 QYM  chir_04  CAL  CAM  CAK  CAQ  negativ
 QYM  chir_05  CAN  CAM  CAJ  CAU  negativ
 QYM  chir_06  CAQ  OAT  CAL  CAP  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
 QYM  plan-1  CAN  0.020
 QYM  plan-1  CAU  0.020
 QYM  plan-1  CAV  0.020
 QYM  plan-1  CAW  0.020
 QYM  plan-1  CAX  0.020
 QYM  plan-1  CAY  0.020
 QYM  plan-1  CAZ  0.020
 QYM  plan-1  OBA  0.020
 QYM  plan-1  H22  0.020
 QYM  plan-1  H23  0.020
 QYM  plan-1  H24  0.020
 QYM  plan-1  H25  0.020
 QYM  plan-2  CAA  0.020
 QYM  plan-2  CAB  0.020
 QYM  plan-2  CAC  0.020
 QYM  plan-2  CAD  0.020
 QYM  plan-2  CAE  0.020
 QYM  plan-2  CAF  0.020
 QYM  plan-2  CAG  0.020
 QYM  plan-2  CAJ  0.020
 QYM  plan-2  OAR  0.020
 QYM  plan-2  H1   0.020
 QYM  plan-2  H2   0.020
 QYM  plan-2  H3   0.020

