# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 01:57:05 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-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
 XT7  XT7  5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-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 PERFECT
;

data_comp_XT7
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
 XT7  C01  C  CH3   0  -0.668   1.2937  11.5801  32.5365
 XT7  C02  C  CH1   0  -0.161   1.1030  11.3079  34.0234
 XT7  N03  N  NH1   0  -0.625   1.4583   9.9320  34.3119
 XT7  C04  C  C     0   0.492   1.1192   9.3207  35.4622
 XT7  C05  C  CR6   0  -0.056   1.7674   7.9894  35.6826
 XT7  C06  C  CR6   0   0.051   1.0093   6.8670  36.0218
 XT7  C07  C  CH3   0  -0.728  -0.4905   6.8841  36.1227
 XT7  C08  C  CR16  0  -0.285   1.7128   5.6858  36.2560
 XT7  C09  C  CR16  0  -0.332   3.0909   5.6132  36.1803
 XT7  C10  C  CR6   0   0.366   3.8488   6.7432  35.8485
 XT7  N11  N  NH1   0  -0.696   5.2151   6.6640  35.7472
 XT7  C12  C  C     0  -0.139   6.0386   7.8362  35.7238
 XT7  C13  C  C     0  -0.276   6.2138   8.5990  34.3940
 XT7  N14  N  N     0  -0.608   7.6534   8.6895  34.6749
 XT7  C15  C  C     0  -0.285   7.5493   7.5868  35.6405
 XT7  C16  C  CR16  0  -0.365   3.1566   7.9308  35.5954
 XT7  O17  O  O     0  -0.473   0.3546   9.8145  36.2777
 XT7  C18  C  CR6   0   0.183   1.9112  12.2741  34.8656
 XT7  C19  C  CR16  0  -0.328   3.2932  12.1420  34.9689
 XT7  C20  C  CR16  0  -0.220   4.0220  13.0463  35.7269
 XT7  C21  C  CR16  0  -0.338   3.3867  14.0889  36.3840
 XT7  C22  C  CR6   0   0.170   2.0004  14.2328  36.3018
 XT7  C23  C  CR5   0  -0.220   1.3248  15.3035  37.0327
 XT7  C24  C  CR15  0  -0.231   1.7244  15.9244  38.1834
 XT7  C25  C  CR15  0  -0.210   0.8129  16.9178  38.6266
 XT7  C26  C  CR5   0  -0.131  -0.2736  17.0503  37.8161
 XT7  C27  C  CH2   0  -0.368  -1.4638  17.9375  37.9833
 XT7  N28  N  NH1   0  -0.604  -1.8262  18.6354  36.7645
 XT7  C29  C  CH1   0  -0.056  -1.0343  19.8246  36.5006
 XT7  C30  C  CH2   0  -0.442   0.3427  19.5510  35.8681
 XT7  C31  C  CH2   0  -0.466   0.6595  20.7906  35.0047
 XT7  C32  C  CH1   0   0.066  -0.5614  21.7083  35.1332
 XT7  O33  O  OH1   0  -0.670  -0.7491  22.4546  33.9546
 XT7  C34  C  CH2   0  -0.497  -1.6937  20.7508  35.4880
 XT7  S35  S  S2    0   0.208  -0.1818  15.9583  36.4881
 XT7  C36  C  CR16  0  -0.402   1.2804  13.3132  35.5340
 XT7  H1   H  HCH3  0   0.249   1.0083  12.6050  32.3054
 XT7  H2   H  HCH3  0   0.234   2.3352  11.4464  32.2384
 XT7  H3   H  HCH3  0   0.246   0.6747  10.9111  31.9379
 XT7  H4   H  HCH1  0   0.262   0.0457  11.4422  34.2640
 XT7  H5   H  HNH1  0   0.406   2.0894   9.4616  33.6815
 XT7  H6   H  HCH3  0   0.236  -0.9567   7.3987  35.2820
 XT7  H7   H  HCH3  0   0.240  -0.8789   5.8665  36.1401
 XT7  H8   H  HCH3  0   0.242  -0.8316   7.3814  37.0312
 XT7  H9   H  HCR6  0   0.246   1.1602   4.7879  36.5077
 XT7  H10  H  HCR6  0   0.255   3.5905   4.6720  36.3791
 XT7  H11  H  HNH1  0   0.384   5.6352   5.8523  36.1722
 XT7  H12  H  H     0   0.245   5.7934   8.5299  36.5381
 XT7  H13  H  H     0   0.229   5.7032   9.5607  34.2912
 XT7  H14  H  H     0   0.215   5.9533   7.9661  33.5392
 XT7  H15  H  H     0   0.347   8.2532   8.5022  33.8827
 XT7  H17  H  H     0   0.217   7.7635   6.5976  35.2198
 XT7  H18  H  H     0   0.227   8.1294   7.7106  36.5572
 XT7  H19  H  HCR6  0   0.274   3.7032   8.8320  35.3455
 XT7  H20  H  HCR6  0   0.261   3.8054  11.3314  34.4630
 XT7  H21  H  HCR6  0   0.255   5.0971  12.9440  35.8005
 XT7  H22  H  HCR6  0   0.252   3.9727  14.7985  36.9540
 XT7  H23  H  HCR5  0   0.258   2.6334  15.6671  38.7095
 XT7  H24  H  HCR5  0   0.258   0.9536  17.5115  39.5196
 XT7  H25  H  HCH2  0   0.224  -1.2580  18.6173  38.8242
 XT7  H26  H  HCH2  0   0.260  -2.3211  17.3290  38.2837
 XT7  H27  H  HNH1  0   0.357  -2.7978  18.9078  36.8406
 XT7  H29  H  HCH1  0   0.200  -0.8791  20.3977  37.4310
 XT7  H30  H  HCH2  0   0.228   0.2701  18.6598  35.2433
 XT7  H31  H  HCH2  0   0.232   1.1096  19.3527  36.6168
 XT7  H32  H  HCH2  0   0.233   1.5790  21.2935  35.3064
 XT7  H33  H  HCH2  0   0.229   0.7819  20.5047  33.9577
 XT7  H34  H  HCH1  0   0.194  -0.4093  22.3817  35.9895
 XT7  H35  H  HOH1  0   0.445  -1.4628  23.0817  34.1063
 XT7  H36  H  HCH2  0   0.237  -2.5810  21.2550  35.8793
 XT7  H37  H  HCH2  0   0.222  -1.9867  20.1775  34.6014
 XT7  H38  H  HCR6  0   0.247   0.1998  13.3904  35.4736

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
 XT7  C01  C02  single    1.524  0.020  1.524
 XT7  C02  N03  single    1.450  0.020  1.450
 XT7  C02  C18  single    1.515  0.020  1.515
 XT7  N03  C04  single    1.346  0.020  1.346
 XT7  C19  C18  aromatic  1.392  0.020  1.392
 XT7  C19  C20  aromatic  1.387  0.020  1.387
 XT7  C18  C36  aromatic  1.387  0.020  1.387
 XT7  C31  C30  single    1.543  0.020  1.543
 XT7  C31  C32  single    1.533  0.020  1.533
 XT7  C07  C06  single    1.503  0.020  1.503
 XT7  C20  C21  aromatic  1.387  0.020  1.387
 XT7  C04  C05  single    1.497  0.020  1.497
 XT7  C04  O17  double    1.222  0.020  1.222
 XT7  O33  C32  single    1.408  0.020  1.408
 XT7  C30  C29  single    1.540  0.020  1.540
 XT7  N14  C13  single    1.470  0.020  1.470
 XT7  N14  C15  single    1.469  0.020  1.469
 XT7  C36  C22  aromatic  1.398  0.020  1.398
 XT7  C06  C05  aromatic  1.396  0.020  1.396
 XT7  C06  C08  aromatic  1.395  0.020  1.395
 XT7  C32  C34  single    1.525  0.020  1.525
 XT7  C05  C16  aromatic  1.393  0.020  1.393
 XT7  C13  C12  single    1.543  0.020  1.543
 XT7  C08  C09  aromatic  1.382  0.020  1.382
 XT7  C21  C22  aromatic  1.396  0.020  1.396
 XT7  C16  C10  aromatic  1.398  0.020  1.398
 XT7  C22  C23  single    1.462  0.020  1.462
 XT7  C09  C10  aromatic  1.400  0.020  1.400
 XT7  C10  N11  single    1.372  0.020  1.372
 XT7  C15  C12  single    1.533  0.020  1.533
 XT7  C29  C34  single    1.522  0.020  1.522
 XT7  C29  N28  single    1.453  0.020  1.453
 XT7  N11  C12  single    1.433  0.020  1.433
 XT7  S35  C23  aromatic  1.731  0.020  1.731
 XT7  S35  C26  aromatic  1.722  0.020  1.722
 XT7  C23  C24  aromatic  1.367  0.020  1.367
 XT7  N28  C27  single    1.450  0.020  1.450
 XT7  C24  C25  aromatic  1.419  0.020  1.419
 XT7  C26  C27  single    1.494  0.020  1.494
 XT7  C26  C25  aromatic  1.362  0.020  1.362
 XT7  C01  H1   single    0.970  0.020  1.090
 XT7  C01  H2   single    0.970  0.020  1.090
 XT7  C01  H3   single    0.970  0.020  1.090
 XT7  C02  H4   single    0.970  0.020  1.090
 XT7  N03  H5   single    0.860  0.020  1.020
 XT7  C07  H6   single    0.970  0.020  1.090
 XT7  C07  H7   single    0.970  0.020  1.090
 XT7  C07  H8   single    0.970  0.020  1.090
 XT7  C08  H9   single    0.930  0.020  1.080
 XT7  C09  H10  single    0.930  0.020  1.080
 XT7  N11  H11  single    0.890  0.020  1.040
 XT7  C12  H12  single    0.970  0.020  1.090
 XT7  C13  H13  single    0.970  0.020  1.090
 XT7  C13  H14  single    0.970  0.020  1.090
 XT7  N14  H15  single    0.890  0.020  1.040
 XT7  C15  H17  single    0.970  0.020  1.090
 XT7  C15  H18  single    0.970  0.020  1.090
 XT7  C16  H19  single    0.930  0.020  1.080
 XT7  C19  H20  single    0.930  0.020  1.080
 XT7  C20  H21  single    0.930  0.020  1.080
 XT7  C21  H22  single    0.930  0.020  1.080
 XT7  C24  H23  single    0.930  0.020  1.080
 XT7  C25  H24  single    0.930  0.020  1.080
 XT7  C27  H25  single    0.970  0.020  1.090
 XT7  C27  H26  single    0.970  0.020  1.090
 XT7  N28  H27  single    0.890  0.020  1.040
 XT7  C29  H29  single    0.970  0.020  1.090
 XT7  C30  H30  single    0.970  0.020  1.090
 XT7  C30  H31  single    0.970  0.020  1.090
 XT7  C31  H32  single    0.970  0.020  1.090
 XT7  C31  H33  single    0.970  0.020  1.090
 XT7  C32  H34  single    0.970  0.020  1.090
 XT7  O33  H35  single    0.850  0.020  0.980
 XT7  C34  H36  single    0.970  0.020  1.090
 XT7  C34  H37  single    0.970  0.020  1.090
 XT7  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
 XT7  H3   C01  H2   108.46  3.000
 XT7  H3   C01  H1   108.19  3.000
 XT7  H2   C01  H1   107.90  3.000
 XT7  H3   C01  C02  110.80  3.000
 XT7  H2   C01  C02  111.35  3.000
 XT7  H1   C01  C02  110.03  3.000
 XT7  H4   C02  C18  108.38  3.000
 XT7  H4   C02  N03  108.06  3.000
 XT7  C18  C02  N03  111.33  3.000
 XT7  H4   C02  C01  108.31  3.000
 XT7  C18  C02  C01  111.21  3.000
 XT7  N03  C02  C01  109.45  3.000
 XT7  H5   N03  C04  118.68  3.000
 XT7  H5   N03  C02  118.14  3.000
 XT7  C04  N03  C02  122.63  3.000
 XT7  O17  C04  C05  122.14  3.000
 XT7  O17  C04  N03  122.98  3.000
 XT7  C05  C04  N03  114.88  3.000
 XT7  C16  C05  C06  121.52  3.000
 XT7  C16  C05  C04  117.39  3.000
 XT7  C06  C05  C04  121.03  3.000
 XT7  C08  C06  C07  120.11  3.000
 XT7  C08  C06  C05  116.60  3.000
 XT7  C07  C06  C05  123.29  3.000
 XT7  H8   C07  H7   107.53  3.000
 XT7  H8   C07  H6   107.06  3.000
 XT7  H7   C07  H6   107.50  3.000
 XT7  H8   C07  C06  111.91  3.000
 XT7  H7   C07  C06  110.25  3.000
 XT7  H6   C07  C06  112.34  3.000
 XT7  H9   C08  C09  118.53  3.000
 XT7  H9   C08  C06  118.91  3.000
 XT7  C09  C08  C06  122.56  3.000
 XT7  H10  C09  C10  119.64  3.000
 XT7  H10  C09  C08  119.68  3.000
 XT7  C10  C09  C08  120.68  3.000
 XT7  C16  C10  N11  121.92  3.000
 XT7  N11  C10  C09  120.65  3.000
 XT7  C16  C10  C09  117.42  3.000
 XT7  H11  N11  C12  115.23  3.000
 XT7  H11  N11  C10  115.49  3.000
 XT7  C12  N11  C10  121.75  3.000
 XT7  H12  C12  C15  111.30  3.000
 XT7  H12  C12  C13  110.63  3.000
 XT7  C15  C12  C13   85.51  3.000
 XT7  H12  C12  N11  112.12  3.000
 XT7  C15  C12  N11  115.73  3.000
 XT7  C13  C12  N11  118.94  3.000
 XT7  H14  C13  H13  108.90  3.000
 XT7  H14  C13  N14  114.69  3.000
 XT7  H13  C13  N14  114.91  3.000
 XT7  H14  C13  C12  111.10  3.000
 XT7  H13  C13  C12  117.56  3.000
 XT7  N14  C13  C12   88.68  3.000
 XT7  H15  N14  C15  114.70  3.000
 XT7  H15  N14  C13  114.83  3.000
 XT7  C15  N14  C13   90.57  3.000
 XT7  H18  C15  H17  108.71  3.000
 XT7  H18  C15  N14  115.40  3.000
 XT7  H17  C15  N14  114.28  3.000
 XT7  H18  C15  C12  117.35  3.000
 XT7  H17  C15  C12  111.11  3.000
 XT7  N14  C15  C12   89.05  3.000
 XT7  H19  C16  C10  119.92  3.000
 XT7  H19  C16  C05  118.86  3.000
 XT7  C10  C16  C05  121.21  3.000
 XT7  C36  C18  C19  119.13  3.000
 XT7  C36  C18  C02  120.19  3.000
 XT7  C19  C18  C02  120.68  3.000
 XT7  H20  C19  C20  119.63  3.000
 XT7  H20  C19  C18  120.35  3.000
 XT7  C20  C19  C18  120.02  3.000
 XT7  H21  C20  C21  119.60  3.000
 XT7  H21  C20  C19  119.83  3.000
 XT7  C21  C20  C19  120.57  3.000
 XT7  H22  C21  C22  120.06  3.000
 XT7  H22  C21  C20  119.63  3.000
 XT7  C22  C21  C20  120.30  3.000
 XT7  C36  C22  C23  121.23  3.000
 XT7  C23  C22  C21  120.32  3.000
 XT7  C36  C22  C21  118.43  3.000
 XT7  S35  C23  C24  110.33  3.000
 XT7  C24  C23  C22  128.20  3.000
 XT7  S35  C23  C22  121.47  3.000
 XT7  H23  C24  C25  123.68  3.000
 XT7  H23  C24  C23  123.17  3.000
 XT7  C25  C24  C23  113.14  3.000
 XT7  H24  C25  C26  122.80  3.000
 XT7  H24  C25  C24  123.96  3.000
 XT7  C26  C25  C24  113.24  3.000
 XT7  S35  C26  C27  120.37  3.000
 XT7  C27  C26  C25  128.81  3.000
 XT7  S35  C26  C25  110.78  3.000
 XT7  H26  C27  H25  106.29  3.000
 XT7  H26  C27  N28  107.62  3.000
 XT7  H25  C27  N28  113.04  3.000
 XT7  H26  C27  C26  108.96  3.000
 XT7  H25  C27  C26  107.66  3.000
 XT7  N28  C27  C26  113.00  3.000
 XT7  H27  N28  C29  108.46  3.000
 XT7  H27  N28  C27  107.84  3.000
 XT7  C29  N28  C27  114.22  3.000
 XT7  H29  C29  C34  107.80  3.000
 XT7  H29  C29  C30  108.23  3.000
 XT7  C34  C29  C30  102.84  3.000
 XT7  H29  C29  N28  110.39  3.000
 XT7  C34  C29  N28  112.50  3.000
 XT7  C30  C29  N28  114.62  3.000
 XT7  H31  C30  H30  106.95  3.000
 XT7  H31  C30  C31  112.70  3.000
 XT7  H30  C30  C31  110.45  3.000
 XT7  H31  C30  C29  112.30  3.000
 XT7  H30  C30  C29  108.72  3.000
 XT7  C31  C30  C29  105.70  3.000
 XT7  H33  C31  H32  106.94  3.000
 XT7  H33  C31  C32  109.05  3.000
 XT7  H32  C31  C32  111.86  3.000
 XT7  H33  C31  C30  110.42  3.000
 XT7  H32  C31  C30  112.87  3.000
 XT7  C32  C31  C30  105.69  3.000
 XT7  H34  C32  C34  107.82  3.000
 XT7  H34  C32  O33  110.22  3.000
 XT7  C34  C32  O33  115.39  3.000
 XT7  H34  C32  C31  108.76  3.000
 XT7  C34  C32  C31  103.59  3.000
 XT7  O33  C32  C31  110.70  3.000
 XT7  H35  O33  C32  108.21  3.000
 XT7  H37  C34  H36  108.29  3.000
 XT7  H37  C34  C32  109.81  3.000
 XT7  H36  C34  C32  113.36  3.000
 XT7  H37  C34  C29  109.62  3.000
 XT7  H36  C34  C29  113.21  3.000
 XT7  C32  C34  C29  102.43  3.000
 XT7  C26  S35  C23   92.50  3.000
 XT7  H38  C36  C22  119.79  3.000
 XT7  H38  C36  C18  118.64  3.000
 XT7  C22  C36  C18  121.55  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
 XT7  CONST_01  C09  C08  C06  C05     0.00   0.0  0
 XT7  CONST_02  C09  C10  C16  C05     0.00   0.0  0
 XT7  CONST_03  C10  C16  C05  C06     0.00   0.0  0
 XT7  CONST_04  C10  C09  C08  C06     0.00   0.0  0
 XT7  CONST_05  C16  C05  C06  C08     0.00   0.0  0
 XT7  CONST_06  C16  C10  C09  C08     0.00   0.0  0
 XT7  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 XT7  CONST_08  C21  C22  C36  C18     0.00   0.0  0
 XT7  CONST_09  C23  C22  C36  C18   180.00   0.0  0
 XT7  CONST_10  C22  C36  C18  C19     0.00   0.0  0
 XT7  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 XT7  CONST_12  C36  C18  C19  C20     0.00   0.0  0
 XT7  CONST_13  C36  C22  C21  C20     0.00   0.0  0
 XT7  CONST_14  C23  C22  C21  C20   180.00   0.0  0
 XT7  CONST_17  C26  S35  C23  C22   180.00   0.0  0
 XT7  CONST_18  C25  C24  C23  C22   180.00   0.0  0
 XT7  CONST_19  C25  C26  S35  C23     0.00   0.0  0
 XT7  CONST_20  C26  C25  C24  C23     0.00   0.0  0
 XT7  CONST_22  C26  S35  C23  C24     0.00   0.0  0
 XT7  CONST_23  S35  C26  C25  C24     0.00   0.0  0
 XT7  CONST_24  S35  C23  C24  C25     0.00   0.0  0
 XT7  CONST_26  C20  C19  C18  C02   180.00   0.0  0
 XT7  CONST_27  C22  C36  C18  C02   180.00   0.0  0
 XT7  CONST_28  C08  C06  C05  C04   180.00   0.0  0
 XT7  CONST_29  C10  C16  C05  C04   180.00   0.0  0
 XT7  CONST_30  N11  C10  C16  C05   180.00   0.0  0
 XT7  CONST_31  C16  C05  C06  C07   180.00   0.0  0
 XT7  CONST_32  C09  C08  C06  C07   180.00   0.0  0
 XT7  CONST_33  N11  C10  C09  C08   180.00   0.0  0
 XT7  CONST_34  C27  C26  S35  C23   180.00   0.0  0
 XT7  CONST_35  C27  C26  C25  C24   180.00   0.0  0
 XT7  CONST_36  C12  N11  C10  C09   180.00   0.0  0
 XT7  CONST_38  H9   C08  C06  C05   180.00   0.0  0
 XT7  CONST_39  H19  C16  C05  C06   180.00   0.0  0
 XT7  CONST_40  H10  C09  C08  C06   180.00   0.0  0
 XT7  CONST_41  H21  C20  C19  C18   180.00   0.0  0
 XT7  CONST_42  H38  C36  C18  C19   180.00   0.0  0
 XT7  CONST_43  H22  C21  C20  C19   180.00   0.0  0
 XT7  CONST_44  H20  C19  C20  C21   180.00   0.0  0
 XT7  CONST_45  H23  C24  C23  C22     0.00   0.0  0
 XT7  CONST_46  H24  C25  C24  C23   180.00   0.0  0
 XT7  CONST_48  C05  C04  N03  C02   180.00   0.0  0
 XT7  CONST_49  H5   N03  C04  C05     0.00   0.0  0
 XT7  CONST_50  O17  C04  N03  C02     0.00   0.0  0
 XT7  Var_01    C15  N14  C13  C12    19.02  30.0  1
 XT7  Var_02    C32  C31  C30  C29    -1.83  30.0  1
 XT7  Var_03    C06  C05  C04  N03  -129.32  30.0  2
 XT7  Var_04    N28  C27  C26  C25   134.34  30.0  2
 XT7  Var_05    C29  N28  C27  C26   -81.17  30.0  1
 XT7  Var_06    H6   C07  C06  C05    45.36  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
 XT7  chir_01  C02  C01  N03  C18  negativ
 XT7  chir_02  C12  C13  C15  N11  positiv
 XT7  chir_03  C29  C30  C34  N28  negativ
 XT7  chir_04  C32  O33  C31  C34  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
 XT7  plan-1  C10  0.020
 XT7  plan-1  N11  0.020
 XT7  plan-1  C12  0.020
 XT7  plan-1  H11  0.020
 XT7  plan-2  C22  0.020
 XT7  plan-2  C23  0.020
 XT7  plan-2  C24  0.020
 XT7  plan-2  C25  0.020
 XT7  plan-2  C26  0.020
 XT7  plan-2  C27  0.020
 XT7  plan-2  S35  0.020
 XT7  plan-2  H23  0.020
 XT7  plan-2  H24  0.020
 XT7  plan-3  C04  0.020
 XT7  plan-3  C05  0.020
 XT7  plan-3  C06  0.020
 XT7  plan-3  C07  0.020
 XT7  plan-3  C08  0.020
 XT7  plan-3  C09  0.020
 XT7  plan-3  C10  0.020
 XT7  plan-3  N11  0.020
 XT7  plan-3  C16  0.020
 XT7  plan-3  H9   0.020
 XT7  plan-3  H10  0.020
 XT7  plan-3  H19  0.020
 XT7  plan-4  C02  0.020
 XT7  plan-4  C18  0.020
 XT7  plan-4  C19  0.020
 XT7  plan-4  C20  0.020
 XT7  plan-4  C21  0.020
 XT7  plan-4  C22  0.020
 XT7  plan-4  C23  0.020
 XT7  plan-4  C36  0.020
 XT7  plan-4  H20  0.020
 XT7  plan-4  H21  0.020
 XT7  plan-4  H22  0.020
 XT7  plan-4  H38  0.020
 XT7  plan-5  C02  0.020
 XT7  plan-5  N03  0.020
 XT7  plan-5  C04  0.020
 XT7  plan-5  C05  0.020
 XT7  plan-5  O17  0.020
 XT7  plan-5  H5   0.020

