# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 16:30:32 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CC[C@H](O)C5)cc4
#
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
 Y54  Y54  5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide  ligand  72  36  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Y54
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
 Y54  C01  C  CH3   0  -0.665   2.3410  12.2934  32.6027
 Y54  C02  C  CH1   0  -0.161   1.7102  11.8572  33.9190
 Y54  N03  N  NH1   0  -0.624   1.7761  10.4136  34.0301
 Y54  C04  C  C     0   0.490   1.0218   9.7156  34.8998
 Y54  C05  C  CR6   0  -0.058   1.4109   8.2775  35.0548
 Y54  C06  C  CR6   0   0.052   0.4688   7.2548  34.9298
 Y54  C07  C  CH3   0  -0.729  -0.9688   7.5014  34.5672
 Y54  C08  C  CR16  0  -0.285   0.9263   5.9542  35.1422
 Y54  C09  C  CR16  0  -0.334   2.2358   5.6723  35.4830
 Y54  C10  C  CR6   0   0.369   3.1758   6.7015  35.6177
 Y54  N11  N  NH1   0  -0.697   4.4812   6.4211  35.9342
 Y54  C12  C  C     0  -0.139   5.3865   7.4364  36.3837
 Y54  C13  C  C     0  -0.285   6.7802   6.9533  36.8019
 Y54  N14  N  N     0  -0.608   7.3593   8.1225  36.1262
 Y54  C15  C  C     0  -0.275   6.1299   8.2939  35.3390
 Y54  C16  C  CR16  0  -0.366   2.7370   8.0086  35.3864
 Y54  O17  O  O     0  -0.472   0.1020  10.2151  35.5303
 Y54  C18  C  CR6   0   0.181   2.3810  12.5317  35.0992
 Y54  C19  C  CR16  0  -0.329   3.6349  12.1148  35.5376
 Y54  C20  C  CR16  0  -0.220   4.2478  12.7586  36.6021
 Y54  C21  C  CR16  0  -0.338   3.6204  13.8166  37.2409
 Y54  C22  C  CR6   0   0.173   2.3675  14.2572  36.8103
 Y54  C23  C  CR5   0  -0.218   1.7126  15.3781  37.4822
 Y54  C24  C  CR15  0  -0.228   2.2883  16.4000  38.1889
 Y54  C25  C  CR15  0  -0.196   1.3458  17.3115  38.7249
 Y54  C29  C  CH1   0  -0.080  -1.4597  18.9069  36.5871
 Y54  C30  C  CH2   0  -0.450  -0.1231  18.8041  35.8019
 Y54  C32  C  CH1   0   0.064  -1.8039  19.9879  34.4881
 Y54  C34  C  CH2   0  -0.474  -2.1481  20.1203  35.9653
 Y54  C26  C  CR5   0  -0.168   0.0536  16.9901  38.4294
 Y54  N28  N  NH1   0  -0.579  -1.3893  19.0043  38.0305
 Y54  C31  C  CH2   0  -0.467  -0.3215  19.6181  34.5092
 Y54  O33  O  OH1   0  -0.669  -2.0155  21.1399  33.7069
 Y54  S35  S  S2    0   0.203  -0.0067  15.5490  37.4934
 Y54  C36  C  CR16  0  -0.401   1.7643  13.5999  35.7343
 Y54  H1   H  HCH3  0   0.248   2.2845  13.3759  32.5009
 Y54  H2   H  HCH3  0   0.234   3.3931  12.0064  32.5523
 Y54  H3   H  HCH3  0   0.245   1.8203  11.8432  31.7571
 Y54  H4   H  HCH1  0   0.262   0.6572  12.1479  33.9090
 Y54  H5   H  HNH1  0   0.406   2.5143   9.9349  33.5374
 Y54  H6   H  HCH3  0   0.236  -1.0707   8.1960  33.7327
 Y54  H7   H  HCH3  0   0.240  -1.4517   6.5688  34.2779
 Y54  H8   H  HCH3  0   0.242  -1.5345   7.9178  35.4015
 Y54  H9   H  HCR6  0   0.246   0.2298   5.1301  35.0391
 Y54  H10  H  HCR6  0   0.255   2.5390   4.6446  35.6478
 Y54  H11  H  HNH1  0   0.384   4.6521   5.4970  36.2979
 Y54  H12  H  H     0   0.246   4.9373   8.0712  37.1575
 Y54  H13  H  H     0   0.217   7.0242   5.9945  36.3300
 Y54  H14  H  H     0   0.228   6.9857   6.8800  37.8717
 Y54  H15  H  H     0   0.346   8.1892   7.9291  35.5817
 Y54  H17  H  H     0   0.229   5.8057   9.3302  35.2080
 Y54  H18  H  H     0   0.214   6.1411   7.7991  34.3621
 Y54  H19  H  HCR6  0   0.274   3.4311   8.8345  35.4840
 Y54  H20  H  HCR6  0   0.260   4.1366  11.2825  35.0572
 Y54  H21  H  HCR6  0   0.255   5.2183  12.4256  36.9470
 Y54  H22  H  HCR6  0   0.252   4.0996  14.2868  38.0899
 Y54  H23  H  HCR5  0   0.258   3.3577  16.5067  38.3097
 Y54  H24  H  HCR5  0   0.258   1.6179  18.1867  39.3000
 Y54  H25  H  HCH2  0   0.259  -1.1874  18.0020  39.8200
 Y54  H26  H  HCH2  0   0.244  -2.0712  17.1297  38.5921
 Y54  H27  H  HCH1  0   0.228  -2.0661  18.0222  36.3602
 Y54  H28  H  HCH2  0   0.233   0.1423  17.7667  35.5988
 Y54  H29  H  HCH2  0   0.228   0.6901  19.2205  36.3991
 Y54  H30  H  HCH1  0   0.190  -2.3747  19.1388  34.0820
 Y54  H31  H  HCH2  0   0.216  -1.7073  21.0430  36.3610
 Y54  H32  H  HCH2  0   0.234  -3.2210  20.1441  36.1676
 Y54  H33  H  HNH1  0   0.342  -0.6837  19.6798  38.2997
 Y54  H35  H  HCH2  0   0.233  -0.0152  19.0768  33.6129
 Y54  H36  H  HCH2  0   0.225   0.2655  20.5397  34.5436
 Y54  H37  H  HOH1  0   0.444  -2.9618  21.3093  33.6720
 Y54  H38  H  HCR6  0   0.246   0.7959  13.9301  35.3723
 Y54  C27  C  CH2   0  -0.377  -1.1963  17.7651  38.7538

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
 Y54  C01  C02  single    1.523  0.020  1.523
 Y54  C02  N03  single    1.449  0.020  1.449
 Y54  C02  C18  single    1.516  0.020  1.516
 Y54  N03  C04  single    1.346  0.020  1.346
 Y54  C19  C18  aromatic  1.392  0.020  1.392
 Y54  C19  C20  aromatic  1.387  0.020  1.387
 Y54  C18  C36  aromatic  1.387  0.020  1.387
 Y54  C32  O33  single    1.408  0.020  1.408
 Y54  C32  C31  single    1.528  0.020  1.528
 Y54  C32  C34  single    1.523  0.020  1.523
 Y54  C07  C06  single    1.503  0.020  1.503
 Y54  C31  C30  single    1.541  0.020  1.541
 Y54  C04  C05  single    1.498  0.020  1.498
 Y54  C04  O17  double    1.222  0.020  1.222
 Y54  C20  C21  aromatic  1.386  0.020  1.386
 Y54  C36  C22  aromatic  1.398  0.020  1.398
 Y54  N14  C15  single    1.470  0.020  1.470
 Y54  N14  C13  single    1.469  0.020  1.469
 Y54  C06  C05  aromatic  1.396  0.020  1.396
 Y54  C06  C08  aromatic  1.395  0.020  1.395
 Y54  C05  C16  aromatic  1.393  0.020  1.393
 Y54  C30  C29  single    1.554  0.020  1.554
 Y54  C08  C09  aromatic  1.382  0.020  1.382
 Y54  C15  C12  single    1.543  0.020  1.543
 Y54  C16  C10  aromatic  1.398  0.020  1.398
 Y54  C21  C22  aromatic  1.396  0.020  1.396
 Y54  C34  C29  single    1.527  0.020  1.527
 Y54  C22  C23  single    1.462  0.020  1.462
 Y54  C09  C10  aromatic  1.400  0.020  1.400
 Y54  C10  N11  single    1.372  0.020  1.372
 Y54  C29  N28  single    1.448  0.020  1.448
 Y54  C13  C12  single    1.533  0.020  1.533
 Y54  N11  C12  single    1.433  0.020  1.433
 Y54  C23  S35  aromatic  1.728  0.020  1.728
 Y54  C23  C24  aromatic  1.369  0.020  1.369
 Y54  S35  C26  aromatic  1.720  0.020  1.720
 Y54  C24  C25  aromatic  1.417  0.020  1.417
 Y54  N28  C27  single    1.448  0.020  1.448
 Y54  C26  C27  single    1.506  0.020  1.506
 Y54  C26  C25  aromatic  1.364  0.020  1.364
 Y54  C01  H1   single    0.970  0.020  1.090
 Y54  C01  H2   single    0.970  0.020  1.090
 Y54  C01  H3   single    0.970  0.020  1.090
 Y54  C02  H4   single    0.970  0.020  1.090
 Y54  N03  H5   single    0.860  0.020  1.020
 Y54  C07  H6   single    0.970  0.020  1.090
 Y54  C07  H7   single    0.970  0.020  1.090
 Y54  C07  H8   single    0.970  0.020  1.090
 Y54  C08  H9   single    0.930  0.020  1.080
 Y54  C09  H10  single    0.930  0.020  1.080
 Y54  N11  H11  single    0.890  0.020  1.040
 Y54  C12  H12  single    0.970  0.020  1.090
 Y54  C13  H13  single    0.970  0.020  1.090
 Y54  C13  H14  single    0.970  0.020  1.090
 Y54  N14  H15  single    0.890  0.020  1.040
 Y54  C15  H17  single    0.970  0.020  1.090
 Y54  C15  H18  single    0.970  0.020  1.090
 Y54  C16  H19  single    0.930  0.020  1.080
 Y54  C19  H20  single    0.930  0.020  1.080
 Y54  C20  H21  single    0.930  0.020  1.080
 Y54  C21  H22  single    0.930  0.020  1.080
 Y54  C24  H23  single    0.930  0.020  1.080
 Y54  C25  H24  single    0.930  0.020  1.080
 Y54  C27  H25  single    0.970  0.020  1.090
 Y54  C27  H26  single    0.970  0.020  1.090
 Y54  C29  H27  single    0.970  0.020  1.090
 Y54  C30  H28  single    0.970  0.020  1.090
 Y54  C30  H29  single    0.970  0.020  1.090
 Y54  C32  H30  single    0.970  0.020  1.090
 Y54  C34  H31  single    0.970  0.020  1.090
 Y54  C34  H32  single    0.970  0.020  1.090
 Y54  N28  H33  single    0.890  0.020  1.040
 Y54  C31  H35  single    0.970  0.020  1.090
 Y54  C31  H36  single    0.970  0.020  1.090
 Y54  O33  H37  single    0.850  0.020  0.980
 Y54  C36  H38  single    0.930  0.020  1.080

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
 Y54  H3   C01  H2   108.41  3.000
 Y54  H3   C01  H1   108.25  3.000
 Y54  H2   C01  H1   107.88  3.000
 Y54  H3   C01  C02  110.74  3.000
 Y54  H2   C01  C02  111.33  3.000
 Y54  H1   C01  C02  110.12  3.000
 Y54  H4   C02  C18  108.38  3.000
 Y54  H4   C02  N03  108.03  3.000
 Y54  C18  C02  N03  111.31  3.000
 Y54  H4   C02  C01  108.36  3.000
 Y54  C18  C02  C01  111.23  3.000
 Y54  N03  C02  C01  109.42  3.000
 Y54  H5   N03  C04  118.66  3.000
 Y54  H5   N03  C02  117.95  3.000
 Y54  C04  N03  C02  122.71  3.000
 Y54  O17  C04  C05  122.31  3.000
 Y54  O17  C04  N03  122.90  3.000
 Y54  C05  C04  N03  114.78  3.000
 Y54  C16  C05  C06  121.49  3.000
 Y54  C16  C05  C04  117.21  3.000
 Y54  C06  C05  C04  121.25  3.000
 Y54  C08  C06  C07  120.23  3.000
 Y54  C08  C06  C05  116.61  3.000
 Y54  C07  C06  C05  123.15  3.000
 Y54  H8   C07  H7   107.46  3.000
 Y54  H8   C07  H6   107.08  3.000
 Y54  H7   C07  H6   107.50  3.000
 Y54  H8   C07  C06  111.98  3.000
 Y54  H7   C07  C06  110.34  3.000
 Y54  H6   C07  C06  112.24  3.000
 Y54  H9   C08  C09  118.50  3.000
 Y54  H9   C08  C06  118.92  3.000
 Y54  C09  C08  C06  122.58  3.000
 Y54  H10  C09  C10  119.62  3.000
 Y54  H10  C09  C08  119.73  3.000
 Y54  C10  C09  C08  120.65  3.000
 Y54  C16  C10  N11  121.86  3.000
 Y54  N11  C10  C09  120.70  3.000
 Y54  C16  C10  C09  117.42  3.000
 Y54  H11  N11  C12  115.44  3.000
 Y54  H11  N11  C10  115.59  3.000
 Y54  C12  N11  C10  121.92  3.000
 Y54  H12  C12  C15  110.70  3.000
 Y54  H12  C12  C13  111.23  3.000
 Y54  C15  C12  C13   85.51  3.000
 Y54  H12  C12  N11  111.88  3.000
 Y54  C13  C12  N11  115.89  3.000
 Y54  C15  C12  N11  119.08  3.000
 Y54  H14  C13  H13  108.73  3.000
 Y54  H14  C13  N14  115.46  3.000
 Y54  H13  C13  N14  114.23  3.000
 Y54  H14  C13  C12  117.35  3.000
 Y54  H13  C13  C12  111.13  3.000
 Y54  N14  C13  C12   88.97  3.000
 Y54  H15  N14  C15  114.85  3.000
 Y54  H15  N14  C13  114.76  3.000
 Y54  C15  N14  C13   90.54  3.000
 Y54  H18  C15  H17  108.93  3.000
 Y54  H18  C15  N14  114.62  3.000
 Y54  H17  C15  N14  115.00  3.000
 Y54  H18  C15  C12  110.97  3.000
 Y54  H17  C15  C12  117.70  3.000
 Y54  N14  C15  C12   88.60  3.000
 Y54  H19  C16  C10  119.79  3.000
 Y54  H19  C16  C05  118.96  3.000
 Y54  C10  C16  C05  121.24  3.000
 Y54  C36  C18  C19  119.13  3.000
 Y54  C36  C18  C02  120.15  3.000
 Y54  C19  C18  C02  120.70  3.000
 Y54  H20  C19  C20  119.48  3.000
 Y54  H20  C19  C18  120.47  3.000
 Y54  C20  C19  C18  120.05  3.000
 Y54  H21  C20  C21  119.60  3.000
 Y54  H21  C20  C19  119.86  3.000
 Y54  C21  C20  C19  120.54  3.000
 Y54  H22  C21  C22  120.14  3.000
 Y54  H22  C21  C20  119.52  3.000
 Y54  C22  C21  C20  120.33  3.000
 Y54  C36  C22  C23  121.40  3.000
 Y54  C23  C22  C21  120.15  3.000
 Y54  C36  C22  C21  118.45  3.000
 Y54  S35  C23  C24  109.95  3.000
 Y54  C24  C23  C22  128.40  3.000
 Y54  S35  C23  C22  121.64  3.000
 Y54  H23  C24  C25  123.51  3.000
 Y54  H23  C24  C23  123.16  3.000
 Y54  C25  C24  C23  113.32  3.000
 Y54  H24  C25  C26  122.95  3.000
 Y54  H24  C25  C24  123.67  3.000
 Y54  C26  C25  C24  113.37  3.000
 Y54  H27  C29  N28  106.71  3.000
 Y54  H27  C29  C34  107.91  3.000
 Y54  N28  C29  C34  111.97  3.000
 Y54  H27  C29  C30  108.53  3.000
 Y54  N28  C29  C30  117.80  3.000
 Y54  C34  C29  C30  103.57  3.000
 Y54  H29  C30  H28  106.48  3.000
 Y54  H29  C30  C31  110.70  3.000
 Y54  H28  C30  C31  112.21  3.000
 Y54  H29  C30  C29  109.83  3.000
 Y54  H28  C30  C29  111.51  3.000
 Y54  C31  C30  C29  106.16  3.000
 Y54  H30  C32  O33  110.40  3.000
 Y54  H30  C32  C31  108.76  3.000
 Y54  O33  C32  C31  110.58  3.000
 Y54  H30  C32  C34  107.93  3.000
 Y54  C31  C32  C34  103.12  3.000
 Y54  O33  C32  C34  115.67  3.000
 Y54  H32  C34  H31  108.05  3.000
 Y54  H32  C34  C32  113.81  3.000
 Y54  H31  C34  C32  109.42  3.000
 Y54  H32  C34  C29  112.62  3.000
 Y54  H31  C34  C29  109.90  3.000
 Y54  C32  C34  C29  102.94  3.000
 Y54  S35  C26  C27  121.29  3.000
 Y54  C27  C26  C25  128.20  3.000
 Y54  S35  C26  C25  110.40  3.000
 Y54  H33  N28  C29  110.09  3.000
 Y54  H33  N28  C27  110.18  3.000
 Y54  C29  N28  C27  116.54  3.000
 Y54  H36  C31  H35  107.07  3.000
 Y54  H36  C31  C32  108.50  3.000
 Y54  H35  C31  C32  112.40  3.000
 Y54  H36  C31  C30  110.48  3.000
 Y54  H35  C31  C30  113.02  3.000
 Y54  C32  C31  C30  105.33  3.000
 Y54  H37  O33  C32  108.18  3.000
 Y54  C26  S35  C23   92.95  3.000
 Y54  H38  C36  C22  119.92  3.000
 Y54  H38  C36  C18  118.57  3.000
 Y54  C22  C36  C18  121.51  3.000
 Y54  H26  C27  H25  106.08  3.000
 Y54  H26  C27  N28  108.47  3.000
 Y54  H25  C27  N28  107.64  3.000
 Y54  H26  C27  C26  109.47  3.000
 Y54  H25  C27  C26  108.36  3.000
 Y54  N28  C27  C26  116.33  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
 Y54  CONST_01  C09  C08  C06  C05     0.00   0.0  0
 Y54  CONST_02  C09  C10  C16  C05     0.00   0.0  0
 Y54  CONST_03  C10  C16  C05  C06     0.00   0.0  0
 Y54  CONST_04  C10  C09  C08  C06     0.00   0.0  0
 Y54  CONST_05  C16  C05  C06  C08     0.00   0.0  0
 Y54  CONST_06  C16  C10  C09  C08     0.00   0.0  0
 Y54  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 Y54  CONST_08  C21  C22  C36  C18     0.00   0.0  0
 Y54  CONST_09  C23  C22  C36  C18   180.00   0.0  0
 Y54  CONST_10  C22  C36  C18  C19     0.00   0.0  0
 Y54  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 Y54  CONST_12  C36  C18  C19  C20     0.00   0.0  0
 Y54  CONST_13  C36  C22  C21  C20     0.00   0.0  0
 Y54  CONST_14  C23  C22  C21  C20   180.00   0.0  0
 Y54  CONST_17  C26  S35  C23  C22   180.00   0.0  0
 Y54  CONST_18  C25  C24  C23  C22   180.00   0.0  0
 Y54  CONST_19  C25  C26  S35  C23     0.00   0.0  0
 Y54  CONST_20  C26  C25  C24  C23     0.00   0.0  0
 Y54  CONST_22  C26  S35  C23  C24     0.00   0.0  0
 Y54  CONST_23  S35  C26  C25  C24     0.00   0.0  0
 Y54  CONST_24  S35  C23  C24  C25     0.00   0.0  0
 Y54  CONST_26  C20  C19  C18  C02   180.00   0.0  0
 Y54  CONST_27  C22  C36  C18  C02   180.00   0.0  0
 Y54  CONST_28  C08  C06  C05  C04   180.00   0.0  0
 Y54  CONST_29  C10  C16  C05  C04   180.00   0.0  0
 Y54  CONST_30  N11  C10  C16  C05   180.00   0.0  0
 Y54  CONST_31  C16  C05  C06  C07   180.00   0.0  0
 Y54  CONST_32  C09  C08  C06  C07   180.00   0.0  0
 Y54  CONST_33  N11  C10  C09  C08   180.00   0.0  0
 Y54  CONST_34  C27  C26  S35  C23   180.00   0.0  0
 Y54  CONST_35  C27  C26  C25  C24   180.00   0.0  0
 Y54  CONST_36  C12  N11  C10  C09   180.00   0.0  0
 Y54  CONST_38  H9   C08  C06  C05   180.00   0.0  0
 Y54  CONST_39  H19  C16  C05  C06   180.00   0.0  0
 Y54  CONST_40  H10  C09  C08  C06   180.00   0.0  0
 Y54  CONST_41  H21  C20  C19  C18   180.00   0.0  0
 Y54  CONST_42  H38  C36  C18  C19   180.00   0.0  0
 Y54  CONST_43  H22  C21  C20  C19   180.00   0.0  0
 Y54  CONST_44  H20  C19  C20  C21   180.00   0.0  0
 Y54  CONST_45  H23  C24  C23  C22     0.00   0.0  0
 Y54  CONST_46  H24  C25  C24  C23   180.00   0.0  0
 Y54  CONST_48  C05  C04  N03  C02   180.00   0.0  0
 Y54  CONST_49  H5   N03  C04  C05     0.00   0.0  0
 Y54  CONST_50  O17  C04  N03  C02     0.00   0.0  0
 Y54  Var_01    C13  N14  C15  C12    19.30  30.0  1
 Y54  Var_02    C32  C31  C30  C29    -7.99  30.0  1
 Y54  Var_03    C06  C05  C04  N03  -128.44  30.0  2
 Y54  Var_04    N28  C27  C26  C25    69.96  30.0  2
 Y54  Var_05    C26  C27  N28  C29    59.49  30.0  3
 Y54  Var_06    H6   C07  C06  C05    45.62  30.0  2

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
 Y54  chir_01  C02  C01  N03  C18  negativ
 Y54  chir_02  C12  C15  C13  N11  positiv
 Y54  chir_03  C29  C30  C34  N28  positiv
 Y54  chir_04  C32  O33  C31  C34  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
 Y54  plan-1  C22  0.020
 Y54  plan-1  C23  0.020
 Y54  plan-1  C24  0.020
 Y54  plan-1  C25  0.020
 Y54  plan-1  C26  0.020
 Y54  plan-1  S35  0.020
 Y54  plan-1  H23  0.020
 Y54  plan-1  H24  0.020
 Y54  plan-1  C27  0.020
 Y54  plan-2  C10  0.020
 Y54  plan-2  N11  0.020
 Y54  plan-2  C12  0.020
 Y54  plan-2  H11  0.020
 Y54  plan-3  C04  0.020
 Y54  plan-3  C05  0.020
 Y54  plan-3  C06  0.020
 Y54  plan-3  C07  0.020
 Y54  plan-3  C08  0.020
 Y54  plan-3  C09  0.020
 Y54  plan-3  C10  0.020
 Y54  plan-3  N11  0.020
 Y54  plan-3  C16  0.020
 Y54  plan-3  H9   0.020
 Y54  plan-3  H10  0.020
 Y54  plan-3  H19  0.020
 Y54  plan-4  C02  0.020
 Y54  plan-4  C18  0.020
 Y54  plan-4  C19  0.020
 Y54  plan-4  C20  0.020
 Y54  plan-4  C21  0.020
 Y54  plan-4  C22  0.020
 Y54  plan-4  C23  0.020
 Y54  plan-4  C36  0.020
 Y54  plan-4  H20  0.020
 Y54  plan-4  H21  0.020
 Y54  plan-4  H22  0.020
 Y54  plan-4  H38  0.020
 Y54  plan-5  C02  0.020
 Y54  plan-5  N03  0.020
 Y54  plan-5  C04  0.020
 Y54  plan-5  C05  0.020
 Y54  plan-5  O17  0.020
 Y54  plan-5  H5   0.020

