# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 08:55:08 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCCCCCC(=O)N4)c5)c2c1
#
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
 1QT  1QT  (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one  ligand  81  37  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1QT
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
 1QT  C2   C  C     0  -0.468  -3.8595   2.1170   2.1887
 1QT  C3   C  C     0  -0.461  -3.3295   3.5507   1.9943
 1QT  C4   C  C     0  -0.467  -4.2374   3.6742   0.7545
 1QT  C1   C  C     0   0.234  -4.3016   2.1431   0.7081
 1QT  C24  C  C     0  -0.511  -3.2802   1.5263  -0.2260
 1QT  O3   O  O     0  -0.503  -5.6023   1.6560   0.4287
 1QT  C26  C  CR66  0   0.345  -5.7510   0.3497   0.1057
 1QT  C27  C  CR16  0  -0.350  -7.0594  -0.1258   0.0357
 1QT  C28  C  CR16  0  -0.310  -7.3030  -1.4472  -0.2930
 1QT  C29  C  CR6   0   0.127  -6.2542  -2.3265  -0.5582
 1QT  C31  C  CH2   0  -0.501  -6.5232  -3.7533  -0.9531
 1QT  C32  C  CH3   0  -0.654  -6.7650  -3.9063  -2.4533
 1QT  C30  C  CR16  0  -0.371  -4.9593  -1.8276  -0.4918
 1QT  C25  C  CR66  0   0.026  -4.6797  -0.5042  -0.1633
 1QT  C23  C  CR16  0  -0.088  -3.2543   0.0075  -0.0728
 1QT  N2   N  NH1   0  -0.598  -2.3824  -0.6772  -1.0050
 1QT  C22  C  CH2   0  -0.338  -1.0483  -1.0300  -0.5783
 1QT  C21  C  CH1   0   0.024  -0.0417   0.1027  -0.3468
 1QT  O2   O  OH1   0  -0.661  -0.2813   0.8284   0.8431
 1QT  C5   C  CH1   0  -0.081   1.4112  -0.4009  -0.4017
 1QT  C20  C  CH2   0  -0.578   1.7142  -1.4646   0.6666
 1QT  C18  C  CR6   0   0.196   3.1319  -1.9556   0.5985
 1QT  C19  C  CR16  0  -0.374   4.1195  -1.3922   1.4012
 1QT  C17  C  CR16  0  -0.330   3.4960  -2.9529  -0.3008
 1QT  C16  C  CR16  0  -0.226   4.8180  -3.3682  -0.3899
 1QT  C15  C  CR16  0  -0.324   5.7914  -2.7832   0.4072
 1QT  C14  C  CR6   0   0.144   5.4526  -1.7811   1.3138
 1QT  C13  C  CH2   0  -0.511   6.5115  -1.0853   2.1254
 1QT  C12  C  CH2   0  -0.412   7.3305  -0.1008   1.2818
 1QT  C11  C  CH2   0  -0.430   6.4808   0.9982   0.6590
 1QT  C10  C  CH2   0  -0.416   7.2676   1.9322  -0.2516
 1QT  C9   C  CH2   0  -0.438   6.4339   3.0250  -0.9246
 1QT  C8   C  CH2   0  -0.438   5.2373   2.4864  -1.7185
 1QT  C7   C  CH2   0  -0.599   3.9606   2.3696  -0.8758
 1QT  C6   C  C     0   0.554   3.0556   1.2263  -1.2839
 1QT  O1   O  O     0  -0.501   2.9876   0.8239  -2.4377
 1QT  N1   N  NH1   0  -0.630   2.3327   0.7035  -0.2757
 1QT  H1   H  H     0   0.236  -3.1515   1.3455   2.4962
 1QT  H2   H  H     0   0.245  -4.7214   2.0963   2.8571
 1QT  H3   H  H     0   0.241  -3.5000   4.2575   2.8043
 1QT  H4   H  H     0   0.235  -2.2703   3.5658   1.7369
 1QT  H5   H  H     0   0.245  -5.2069   4.1017   1.0175
 1QT  H6   H  H     0   0.239  -3.8521   4.1850  -0.1295
 1QT  H7   H  H     0   0.242  -3.5280   1.7908  -1.2608
 1QT  H8   H  H     0   0.269  -2.2956   1.9399  -0.0083
 1QT  H9   H  HCR6  0   0.252  -7.8818   0.5482   0.2437
 1QT  H10  H  HCR6  0   0.242  -8.3271  -1.7998  -0.3401
 1QT  H11  H  HCH2  0   0.234  -5.6803  -4.3825  -0.6576
 1QT  H12  H  HCH2  0   0.234  -7.3933  -4.1268  -0.4072
 1QT  H13  H  HCH3  0   0.227  -6.9667  -4.9459  -2.7150
 1QT  H14  H  HCH3  0   0.223  -7.6182  -3.3085  -2.7777
 1QT  H15  H  HCH3  0   0.223  -5.8952  -3.5793  -3.0248
 1QT  H16  H  HCR6  0   0.236  -4.1223  -2.4821  -0.7079
 1QT  H17  H  HCR6  0   0.243  -2.8889  -0.2276   0.9333
 1QT  H18  H  HNH1  0   0.347  -2.3705  -0.2138  -1.9043
 1QT  H20  H  HCH2  0   0.231  -1.1326  -1.6366   0.3310
 1QT  H21  H  HCH2  0   0.241  -0.6291  -1.6954  -1.3394
 1QT  H22  H  HCH1  0   0.240  -0.1551   0.8258  -1.1619
 1QT  H23  H  HOH1  0   0.444  -0.4290   0.2098   1.5658
 1QT  H24  H  HCH1  0   0.260   1.5738  -0.8419  -1.3874
 1QT  H25  H  HCH2  0   0.248   1.5138  -1.0605   1.6638
 1QT  H26  H  HCH2  0   0.271   1.0272  -2.3032   0.5302
 1QT  H27  H  HCR6  0   0.233   3.8475  -0.6216   2.1156
 1QT  H28  H  HCR6  0   0.240   2.7443  -3.4121  -0.9329
 1QT  H29  H  HCR6  0   0.248   5.0894  -4.1527  -1.0854
 1QT  H30  H  HCR6  0   0.242   6.8227  -3.1072   0.3223
 1QT  H31  H  HCH2  0   0.234   6.0416  -0.5474   2.9535
 1QT  H32  H  HCH2  0   0.244   7.1848  -1.8204   2.5739
 1QT  H33  H  HCH2  0   0.223   8.1088   0.3432   1.9100
 1QT  H34  H  HCH2  0   0.214   7.8534  -0.6520   0.4928
 1QT  H35  H  HCH2  0   0.231   5.6742   0.5341   0.0859
 1QT  H36  H  HCH2  0   0.206   5.9942   1.5739   1.4556
 1QT  H37  H  HCH2  0   0.216   8.0797   2.3990   0.3148
 1QT  H38  H  HCH2  0   0.208   7.7480   1.3320  -1.0323
 1QT  H39  H  HCH2  0   0.216   6.0896   3.7451  -0.1750
 1QT  H40  H  HCH2  0   0.229   7.0900   3.5867  -1.5939
 1QT  H41  H  HCH2  0   0.238   5.0403   3.1325  -2.5750
 1QT  H42  H  HCH2  0   0.226   5.5047   1.5140  -2.1410
 1QT  H43  H  HCH2  0   0.252   4.2057   2.2791   0.1835
 1QT  H44  H  HCH2  0   0.280   3.3786   3.2935  -0.9587
 1QT  H45  H  HNH1  0   0.390   2.4209   1.1236   0.6359

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
 1QT  C13  C14  single    1.505  0.020  1.505
 1QT  C13  C12  single    1.533  0.020  1.533
 1QT  C14  C15  single    1.393  0.020  1.393
 1QT  C14  C19  aromatic  1.391  0.020  1.391
 1QT  C12  C11  single    1.522  0.020  1.522
 1QT  C15  C16  aromatic  1.388  0.020  1.388
 1QT  C19  C18  aromatic  1.392  0.020  1.392
 1QT  C11  C10  single    1.523  0.020  1.523
 1QT  C16  C17  aromatic  1.389  0.020  1.389
 1QT  C18  C17  single    1.391  0.020  1.391
 1QT  C18  C20  single    1.502  0.020  1.502
 1QT  C20  C5   single    1.538  0.020  1.538
 1QT  C10  C9   single    1.530  0.020  1.530
 1QT  C9   C8   single    1.534  0.020  1.534
 1QT  C5   N1   single    1.444  0.020  1.444
 1QT  C5   C21  single    1.539  0.020  1.539
 1QT  N1   C6   single    1.346  0.020  1.346
 1QT  C8   C7   single    1.534  0.020  1.534
 1QT  O2   C21  single    1.414  0.020  1.414
 1QT  C21  C22  single    1.533  0.020  1.533
 1QT  C6   C7   single    1.514  0.020  1.514
 1QT  C6   O1   double    1.224  0.020  1.224
 1QT  C22  N2   single    1.444  0.020  1.444
 1QT  N2   C23  single    1.448  0.020  1.448
 1QT  C31  C32  single    1.527  0.020  1.527
 1QT  C31  C29  single    1.505  0.020  1.505
 1QT  C30  C29  aromatic  1.389  0.020  1.389
 1QT  C30  C25  aromatic  1.392  0.020  1.392
 1QT  C23  C25  single    1.517  0.020  1.517
 1QT  C23  C24  single    1.527  0.020  1.527
 1QT  C29  C28  aromatic  1.394  0.020  1.394
 1QT  C25  C26  aromatic  1.396  0.020  1.396
 1QT  C24  C1   single    1.515  0.020  1.515
 1QT  C28  C27  aromatic  1.383  0.020  1.383
 1QT  C26  C27  aromatic  1.394  0.020  1.394
 1QT  C26  O3   single    1.354  0.020  1.354
 1QT  C1   O3   single    1.417  0.020  1.417
 1QT  C1   C2   single    1.546  0.020  1.546
 1QT  C1   C4   single    1.533  0.020  1.533
 1QT  C2   C3   single    1.541  0.020  1.541
 1QT  C4   C3   single    1.542  0.020  1.542
 1QT  C2   H1   single    0.970  0.020  1.090
 1QT  C2   H2   single    0.970  0.020  1.090
 1QT  C3   H3   single    0.970  0.020  1.090
 1QT  C3   H4   single    0.970  0.020  1.090
 1QT  C4   H5   single    0.970  0.020  1.090
 1QT  C4   H6   single    0.970  0.020  1.090
 1QT  C24  H7   single    0.970  0.020  1.090
 1QT  C24  H8   single    0.970  0.020  1.090
 1QT  C27  H9   single    0.930  0.020  1.080
 1QT  C28  H10  single    0.930  0.020  1.080
 1QT  C31  H11  single    0.970  0.020  1.090
 1QT  C31  H12  single    0.970  0.020  1.090
 1QT  C32  H13  single    0.970  0.020  1.090
 1QT  C32  H14  single    0.970  0.020  1.090
 1QT  C32  H15  single    0.970  0.020  1.090
 1QT  C30  H16  single    0.930  0.020  1.080
 1QT  C23  H17  single    0.970  0.020  1.090
 1QT  N2   H18  single    0.890  0.020  1.040
 1QT  C22  H20  single    0.970  0.020  1.090
 1QT  C22  H21  single    0.970  0.020  1.090
 1QT  C21  H22  single    0.970  0.020  1.090
 1QT  O2   H23  single    0.850  0.020  0.980
 1QT  C5   H24  single    0.970  0.020  1.090
 1QT  C20  H25  single    0.970  0.020  1.090
 1QT  C20  H26  single    0.970  0.020  1.090
 1QT  C19  H27  single    0.930  0.020  1.080
 1QT  C17  H28  single    0.930  0.020  1.080
 1QT  C16  H29  single    0.930  0.020  1.080
 1QT  C15  H30  single    0.930  0.020  1.080
 1QT  C13  H31  single    0.970  0.020  1.090
 1QT  C13  H32  single    0.970  0.020  1.090
 1QT  C12  H33  single    0.970  0.020  1.090
 1QT  C12  H34  single    0.970  0.020  1.090
 1QT  C11  H35  single    0.970  0.020  1.090
 1QT  C11  H36  single    0.970  0.020  1.090
 1QT  C10  H37  single    0.970  0.020  1.090
 1QT  C10  H38  single    0.970  0.020  1.090
 1QT  C9   H39  single    0.970  0.020  1.090
 1QT  C9   H40  single    0.970  0.020  1.090
 1QT  C8   H41  single    0.970  0.020  1.090
 1QT  C8   H42  single    0.970  0.020  1.090
 1QT  C7   H43  single    0.970  0.020  1.090
 1QT  C7   H44  single    0.970  0.020  1.090
 1QT  N1   H45  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
 1QT  H2   C2   H1   109.06  3.000
 1QT  H2   C2   C1   111.17  3.000
 1QT  H1   C2   C1   117.87  3.000
 1QT  H2   C2   C3   111.52  3.000
 1QT  H1   C2   C3   118.05  3.000
 1QT  C1   C2   C3    87.81  3.000
 1QT  H4   C3   H3   108.59  3.000
 1QT  H4   C3   C4   112.41  3.000
 1QT  H3   C3   C4   117.02  3.000
 1QT  H4   C3   C2   112.14  3.000
 1QT  H3   C3   C2   117.15  3.000
 1QT  C4   C3   C2    88.48  3.000
 1QT  H6   C4   H5   108.99  3.000
 1QT  H6   C4   C1   117.24  3.000
 1QT  H5   C4   C1   111.17  3.000
 1QT  H6   C4   C3   118.75  3.000
 1QT  H5   C4   C3   111.14  3.000
 1QT  C1   C4   C3    88.22  3.000
 1QT  O3   C1   C24  110.94  3.000
 1QT  O3   C1   C4   112.82  3.000
 1QT  C24  C1   C4   113.39  3.000
 1QT  C4   C1   C2    88.62  3.000
 1QT  O3   C1   C2   116.47  3.000
 1QT  C24  C1   C2   113.00  3.000
 1QT  H8   C24  H7   107.53  3.000
 1QT  H8   C24  C23  110.01  3.000
 1QT  H7   C24  C23  109.79  3.000
 1QT  H8   C24  C1   109.35  3.000
 1QT  H7   C24  C1   109.34  3.000
 1QT  C23  C24  C1   110.77  3.000
 1QT  C26  O3   C1   118.66  3.000
 1QT  C25  C26  C27  120.13  3.000
 1QT  C27  C26  O3   116.38  3.000
 1QT  C25  C26  O3   123.50  3.000
 1QT  H9   C27  C28  120.41  3.000
 1QT  H9   C27  C26  119.38  3.000
 1QT  C28  C27  C26  120.21  3.000
 1QT  H10  C28  C29  119.82  3.000
 1QT  H10  C28  C27  119.16  3.000
 1QT  C29  C28  C27  121.01  3.000
 1QT  C30  C29  C31  121.31  3.000
 1QT  C30  C29  C28  117.75  3.000
 1QT  C31  C29  C28  120.90  3.000
 1QT  H12  C31  H11  106.40  3.000
 1QT  H12  C31  C32  109.29  3.000
 1QT  H11  C31  C32  109.27  3.000
 1QT  H12  C31  C29  109.59  3.000
 1QT  H11  C31  C29  109.71  3.000
 1QT  C32  C31  C29  112.40  3.000
 1QT  H15  C32  H14  107.67  3.000
 1QT  H15  C32  H13  107.90  3.000
 1QT  H14  C32  H13  107.83  3.000
 1QT  H15  C32  C31  111.00  3.000
 1QT  H14  C32  C31  111.15  3.000
 1QT  H13  C32  C31  111.13  3.000
 1QT  H16  C30  C25  117.77  3.000
 1QT  H16  C30  C29  119.55  3.000
 1QT  C25  C30  C29  122.68  3.000
 1QT  C23  C25  C30  121.56  3.000
 1QT  C23  C25  C26  120.21  3.000
 1QT  C30  C25  C26  118.22  3.000
 1QT  H17  C23  N2   106.78  3.000
 1QT  H17  C23  C25  107.19  3.000
 1QT  N2   C23  C25  111.58  3.000
 1QT  H17  C23  C24  108.13  3.000
 1QT  C25  C23  C24  108.28  3.000
 1QT  N2   C23  C24  114.58  3.000
 1QT  H18  N2   C22  111.32  3.000
 1QT  H18  N2   C23  111.26  3.000
 1QT  C22  N2   C23  118.78  3.000
 1QT  H21  C22  H20  105.65  3.000
 1QT  H21  C22  C21  107.62  3.000
 1QT  H20  C22  C21  109.51  3.000
 1QT  H21  C22  N2   107.27  3.000
 1QT  H20  C22  N2   108.01  3.000
 1QT  C21  C22  N2   118.07  3.000
 1QT  H22  C21  C5   106.69  3.000
 1QT  H22  C21  O2   105.65  3.000
 1QT  C5   C21  O2   110.98  3.000
 1QT  H22  C21  C22  107.90  3.000
 1QT  O2   C21  C22  113.27  3.000
 1QT  C5   C21  C22  111.89  3.000
 1QT  H23  O2   C21  109.14  3.000
 1QT  H24  C5   N1   107.02  3.000
 1QT  H24  C5   C20  108.57  3.000
 1QT  N1   C5   C20  110.04  3.000
 1QT  H24  C5   C21  107.76  3.000
 1QT  N1   C5   C21  110.43  3.000
 1QT  C20  C5   C21  112.81  3.000
 1QT  H26  C20  H25  106.38  3.000
 1QT  H26  C20  C18  109.69  3.000
 1QT  H25  C20  C18  109.56  3.000
 1QT  H26  C20  C5   108.68  3.000
 1QT  H25  C20  C5   109.97  3.000
 1QT  C18  C20  C5   112.37  3.000
 1QT  C17  C18  C19  118.50  3.000
 1QT  C17  C18  C20  120.71  3.000
 1QT  C19  C18  C20  120.75  3.000
 1QT  H27  C19  C14  118.68  3.000
 1QT  H27  C19  C18  119.29  3.000
 1QT  C14  C19  C18  122.04  3.000
 1QT  H28  C17  C16  119.74  3.000
 1QT  H28  C17  C18  119.93  3.000
 1QT  C16  C17  C18  120.33  3.000
 1QT  H29  C16  C15  119.90  3.000
 1QT  H29  C16  C17  119.77  3.000
 1QT  C15  C16  C17  120.33  3.000
 1QT  H30  C15  C14  119.81  3.000
 1QT  H30  C15  C16  119.76  3.000
 1QT  C14  C15  C16  120.43  3.000
 1QT  C13  C14  C15  120.83  3.000
 1QT  C15  C14  C19  118.35  3.000
 1QT  C13  C14  C19  120.74  3.000
 1QT  H32  C13  H31  106.54  3.000
 1QT  H32  C13  C12  109.17  3.000
 1QT  H31  C13  C12  109.29  3.000
 1QT  H32  C13  C14  110.11  3.000
 1QT  H31  C13  C14  109.48  3.000
 1QT  C12  C13  C14  112.09  3.000
 1QT  H34  C12  H33  106.15  3.000
 1QT  H34  C12  C11  109.57  3.000
 1QT  H33  C12  C11  109.81  3.000
 1QT  H34  C12  C13  109.16  3.000
 1QT  H33  C12  C13  108.94  3.000
 1QT  C11  C12  C13  112.98  3.000
 1QT  H36  C11  H35  106.05  3.000
 1QT  H36  C11  C10  109.97  3.000
 1QT  H35  C11  C10  109.15  3.000
 1QT  H36  C11  C12  109.23  3.000
 1QT  H35  C11  C12  108.66  3.000
 1QT  C10  C11  C12  113.51  3.000
 1QT  H38  C10  H37  106.08  3.000
 1QT  H38  C10  C9   108.46  3.000
 1QT  H37  C10  C9   109.10  3.000
 1QT  H38  C10  C11  108.45  3.000
 1QT  H37  C10  C11  109.60  3.000
 1QT  C9   C10  C11  114.79  3.000
 1QT  H40  C9   H39  105.67  3.000
 1QT  H40  C9   C8   109.39  3.000
 1QT  H39  C9   C8   109.88  3.000
 1QT  H40  C9   C10  108.02  3.000
 1QT  H39  C9   C10  109.86  3.000
 1QT  C8   C9   C10  113.69  3.000
 1QT  H42  C8   H41  105.52  3.000
 1QT  H42  C8   C7   110.37  3.000
 1QT  H41  C8   C7   109.03  3.000
 1QT  H42  C8   C9   108.75  3.000
 1QT  H41  C8   C9   109.83  3.000
 1QT  C7   C8   C9   113.06  3.000
 1QT  H44  C7   H43  105.25  3.000
 1QT  H44  C7   C6   107.40  3.000
 1QT  H43  C7   C6   109.46  3.000
 1QT  H44  C7   C8   109.66  3.000
 1QT  H43  C7   C8   110.65  3.000
 1QT  C6   C7   C8   114.00  3.000
 1QT  N1   C6   O1   123.27  3.000
 1QT  O1   C6   C7   122.38  3.000
 1QT  N1   C6   C7   114.35  3.000
 1QT  H45  N1   C6   117.95  3.000
 1QT  H45  N1   C5   116.98  3.000
 1QT  C6   N1   C5   125.05  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
 1QT  CONST_01  C29  C30  C25  C26     0.00   0.0  0
 1QT  CONST_02  C29  C28  C27  C26     0.00   0.0  0
 1QT  CONST_03  C30  C29  C28  C27     0.00   0.0  0
 1QT  CONST_04  C30  C25  C26  C27     0.00   0.0  0
 1QT  CONST_05  C25  C30  C29  C28     0.00   0.0  0
 1QT  CONST_06  C25  C26  C27  C28     0.00   0.0  0
 1QT  CONST_07  C15  C14  C19  C18     0.00   0.0  0
 1QT  CONST_08  C15  C16  C17  C18     0.00   0.0  0
 1QT  CONST_09  C16  C15  C14  C19     0.00   0.0  0
 1QT  CONST_10  C16  C17  C18  C19     0.00   0.0  0
 1QT  CONST_11  C14  C15  C16  C17     0.00   0.0  0
 1QT  CONST_12  C14  C19  C18  C17     0.00   0.0  0
 1QT  CONST_13  C7   C6   N1   C5    180.00   0.0  0
 1QT  CONST_14  C31  C29  C28  C27   180.00   0.0  0
 1QT  CONST_15  C25  C30  C29  C31   180.00   0.0  0
 1QT  CONST_16  O1   C6   N1   C5      0.00   0.0  0
 1QT  CONST_17  H9   C27  C26  O3      0.00   0.0  0
 1QT  CONST_18  H16  C30  C25  C26   180.00   0.0  0
 1QT  CONST_19  H10  C28  C27  C26   180.00   0.0  0
 1QT  CONST_20  H27  C19  C18  C20     0.00   0.0  0
 1QT  CONST_21  H28  C17  C18  C20     0.00   0.0  0
 1QT  CONST_22  H29  C16  C17  C18   180.00   0.0  0
 1QT  CONST_23  H30  C15  C14  C19   180.00   0.0  0
 1QT  CONST_24  H45  N1   C6   C7      0.00   0.0  0
 1QT  Var_01    C23  C24  C1   C2     72.68  30.0  1
 1QT  Var_02    C3   C4   C1   C2     19.65  30.0  3
 1QT  Var_03    C24  C1   C2   C3     95.24  30.0  3
 1QT  Var_04    C25  C26  O3   C1     -9.89  30.0  1
 1QT  Var_05    C19  C18  C20  C5     94.75  30.0  1
 1QT  Var_06    C12  C13  C14  C19  -102.67  30.0  1
 1QT  Var_07    C11  C12  C13  C14    60.01  30.0  1
 1QT  Var_08    C10  C11  C12  C13  -176.40  30.0  1
 1QT  Var_09    C9   C10  C11  C12   178.37  30.0  1
 1QT  Var_10    C8   C9   C10  C11   -54.95  30.0  1
 1QT  Var_11    C7   C8   C9   C10    90.00  30.0  1
 1QT  Var_12    C6   C7   C8   C9   -147.85  30.0  1
 1QT  Var_13    N1   C6   C7   C8    149.90  30.0  1
 1QT  Var_14    C32  C31  C29  C28    85.31  30.0  2
 1QT  Var_15    C21  C22  N2   C23   -68.95  30.0  2
 1QT  Var_16    H13  C32  C31  C29  -179.48  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
 1QT  chir_01  C23  N2  C25  C24  positiv
 1QT  chir_02  C21  O2  C22  C5   positiv
 1QT  chir_03  C5   N1  C20  C21  negativ

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
 1QT  plan-1  C20  0.020
 1QT  plan-1  C18  0.020
 1QT  plan-1  C19  0.020
 1QT  plan-1  C17  0.020
 1QT  plan-1  C16  0.020
 1QT  plan-1  C15  0.020
 1QT  plan-1  C14  0.020
 1QT  plan-1  C13  0.020
 1QT  plan-1  H27  0.020
 1QT  plan-1  H28  0.020
 1QT  plan-1  H29  0.020
 1QT  plan-1  H30  0.020
 1QT  plan-2  O3   0.020
 1QT  plan-2  C26  0.020
 1QT  plan-2  C27  0.020
 1QT  plan-2  C28  0.020
 1QT  plan-2  C29  0.020
 1QT  plan-2  C31  0.020
 1QT  plan-2  C30  0.020
 1QT  plan-2  C25  0.020
 1QT  plan-2  C23  0.020
 1QT  plan-2  H9   0.020
 1QT  plan-2  H10  0.020
 1QT  plan-2  H16  0.020
 1QT  plan-3  C5   0.020
 1QT  plan-3  C7   0.020
 1QT  plan-3  C6   0.020
 1QT  plan-3  O1   0.020
 1QT  plan-3  N1   0.020
 1QT  plan-3  H45  0.020

