# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:09:33 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1
#
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
 B4Y  B4Y  (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide  ligand  67  37  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B4Y
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
 B4Y  N1   N  N     0  -0.415   -4.0307   0.6139  -0.8992
 B4Y  C2   C  CR5   0   0.276   -3.4918   0.6103   0.2695
 B4Y  S3   S  S2    0   0.202   -4.5268   0.0544   1.5529
 B4Y  C4   C  CR5   0  -0.259   -5.7769  -0.2028   0.3854
 B4Y  C5   C  CR5   0   0.345   -5.3246   0.1604  -0.8404
 B4Y  C6   C  CH2   0  -0.506   -6.1658   0.0410  -2.0691
 B4Y  C7   C  CH2   0  -0.463   -7.6290  -0.1926  -1.7004
 B4Y  C8   C  CH1   0  -0.069   -7.7635  -1.2668  -0.6196
 B4Y  C9   C  CH2   0  -0.504   -7.1206  -0.7712   0.6922
 B4Y  N10  N  NT    0  -0.412   -9.1306  -1.7401  -0.4877
 B4Y  C11  C  CH1   0  -0.115    3.4820   2.6151  -0.9105
 B4Y  C12  C  CR6   0   0.202    2.3302   2.4180   0.0405
 B4Y  C13  C  CR16  0  -0.296    2.5067   2.5391   1.4166
 B4Y  C14  C  CR16  0  -0.227    1.4302   2.4015   2.2780
 B4Y  C15  C  CR16  0  -0.310    0.1633   2.1317   1.7794
 B4Y  C16  C  CR6   0  -0.027   -0.0250   2.0030   0.4061
 B4Y  C17  C  CR16  0  -0.353    1.0616   2.1602  -0.4519
 B4Y  C18  C  C     0   0.527   -1.3549   1.7212  -0.2091
 B4Y  N19  N  NH1   0  -0.732   -2.2051   0.9959   0.5841
 B4Y  O20  O  O     0  -0.429   -1.6390   2.0939  -1.3268
 B4Y  C21  C  CH2   0  -0.476    5.4162   3.9809  -1.3366
 B4Y  C22  C  CH2   0  -0.304    5.8781   2.7838  -0.5152
 B4Y  N23  N  NT    0  -0.533    4.6977   1.9245  -0.4934
 B4Y  C24  C  C     0   0.754    4.6908   0.5756  -0.3804
 B4Y  N25  N  NH1   0  -0.807    5.8733   0.0319   0.0694
 B4Y  O26  O  O     0  -0.509    3.7053  -0.0973  -0.6449
 B4Y  C27  C  CR6   0   0.408    6.1812  -1.3123   0.2326
 B4Y  C28  C  CR16  0  -0.318    5.4310  -2.3623  -0.2949
 B4Y  C29  C  CR6   0   0.026    5.8572  -3.6734  -0.0861
 B4Y  C30  C  CR16  0  -0.270    7.0121  -3.9738   0.6297
 B4Y  C31  C  CR16  0  -0.233    7.7520  -2.9211   1.1435
 B4Y  C32  C  CR16  0  -0.336    7.3446  -1.6139   0.9510
 B4Y  C33  C  CSP   0   0.054    5.0763  -4.7381  -0.6323
 B4Y  N34  N  NS    0  -0.252    4.4474  -5.5977  -1.0720
 B4Y  C35  C  CH2   0  -0.470    3.9352   4.0782  -0.9977
 B4Y  C36  C  CH3   0  -0.524   -9.2393  -2.9475   0.3014
 B4Y  C37  C  CH3   0  -0.534  -10.0965  -0.7461  -0.0730
 B4Y  H1   H  HCH2  0   0.255   -6.0672   0.9433  -2.6772
 B4Y  H2   H  HCH2  0   0.248   -5.7932  -0.7837  -2.6851
 B4Y  H3   H  HCH2  0   0.232   -8.0635   0.7511  -1.3568
 B4Y  H4   H  HCH2  0   0.245   -8.1900  -0.4990  -2.5852
 B4Y  H5   H  HCH1  0   0.238   -7.1772  -2.1316  -0.9551
 B4Y  H6   H  HCH2  0   0.259   -7.0328  -1.5927   1.4075
 B4Y  H7   H  HCH2  0   0.254   -7.7530  -0.0135   1.1655
 B4Y  H9   H  HCH1  0   0.264    3.1780   2.2687  -1.9043
 B4Y  H10  H  HCR6  0   0.258    3.4914   2.7397   1.8224
 B4Y  H11  H  HCR6  0   0.266    1.5742   2.5077   3.3448
 B4Y  H12  H  HCR6  0   0.263   -0.6640   2.0526   2.4736
 B4Y  H13  H  HCR6  0   0.255    0.9181   2.0588  -1.5209
 B4Y  H14  H  HNH1  0   0.431   -1.8488   0.6726   1.4703
 B4Y  H15  H  HCH2  0   0.259    5.9707   4.8854  -1.0909
 B4Y  H16  H  HCH2  0   0.246    5.5536   3.7774  -2.4002
 B4Y  H17  H  HCH2  0   0.259    6.7293   2.2812  -0.9768
 B4Y  H18  H  HCH2  0   0.249    6.1687   3.0852   0.4964
 B4Y  H19  H  HNH1  0   0.428    6.5696   0.6645   0.4313
 B4Y  H20  H  HCR6  0   0.299    4.5338  -2.1747  -0.8614
 B4Y  H21  H  HCR6  0   0.279    7.3212  -4.9988   0.7773
 B4Y  H22  H  HCR6  0   0.276    8.6561  -3.1191   1.7028
 B4Y  H23  H  HCR6  0   0.284    7.9382  -0.8068   1.3642
 B4Y  H24  H  HCH2  0   0.265    3.3535   4.6285  -1.7360
 B4Y  H25  H  HCH2  0   0.247    3.8001   4.5750  -0.0340
 B4Y  H26  H  HCH3  0   0.196   -9.0371  -2.8085   1.3739
 B4Y  H27  H  HCH3  0   0.233  -10.2483  -3.3541   0.2130
 B4Y  H28  H  HCH3  0   0.230   -8.5448  -3.7025  -0.0713
 B4Y  H29  H  HCH3  0   0.238  -10.0886   0.1114  -0.7451
 B4Y  H30  H  HCH3  0   0.235  -11.0972  -1.1788  -0.1193
 B4Y  H31  H  HCH3  0   0.196   -9.9539  -0.3727   0.9518

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
 B4Y  C31  C30  aromatic  1.386  0.020  1.386
 B4Y  C31  C32  aromatic  1.383  0.020  1.383
 B4Y  C30  C29  aromatic  1.392  0.020  1.392
 B4Y  C15  C14  aromatic  1.388  0.020  1.388
 B4Y  C15  C16  aromatic  1.392  0.020  1.392
 B4Y  C32  C27  aromatic  1.400  0.020  1.400
 B4Y  C29  C33  single    1.429  0.020  1.429
 B4Y  C29  C28  aromatic  1.394  0.020  1.394
 B4Y  C33  N34  triple    1.152  0.020  1.152
 B4Y  C14  C13  aromatic  1.386  0.020  1.386
 B4Y  O20  C18  double    1.212  0.020  1.212
 B4Y  C18  N19  single    1.370  0.020  1.370
 B4Y  C18  C16  single    1.492  0.020  1.492
 B4Y  N19  C2   single    1.380  0.020  1.380
 B4Y  C16  C17  aromatic  1.393  0.020  1.393
 B4Y  C27  C28  aromatic  1.394  0.020  1.394
 B4Y  C27  N25  single    1.389  0.020  1.389
 B4Y  O26  C24  double    1.222  0.020  1.222
 B4Y  C2   S3   aromatic  1.740  0.020  1.740
 B4Y  C2   N1   aromatic  1.287  0.020  1.287
 B4Y  S3   C4   aromatic  1.730  0.020  1.730
 B4Y  N1   C5   aromatic  1.372  0.020  1.372
 B4Y  C13  C12  aromatic  1.393  0.020  1.393
 B4Y  C4   C5   aromatic  1.356  0.020  1.356
 B4Y  C4   C9   single    1.491  0.020  1.491
 B4Y  C5   C6   single    1.494  0.020  1.494
 B4Y  C8   C9   single    1.543  0.020  1.543
 B4Y  C8   N10  single    1.453  0.020  1.453
 B4Y  C8   C7   single    1.530  0.020  1.530
 B4Y  C6   C7   single    1.527  0.020  1.527
 B4Y  C17  C12  aromatic  1.385  0.020  1.385
 B4Y  C37  N10  single    1.447  0.020  1.447
 B4Y  N25  C24  single    1.377  0.020  1.377
 B4Y  C24  N23  single    1.354  0.020  1.354
 B4Y  N10  C36  single    1.447  0.020  1.447
 B4Y  C12  C11  single    1.507  0.020  1.507
 B4Y  N23  C11  single    1.459  0.020  1.459
 B4Y  N23  C22  single    1.460  0.020  1.460
 B4Y  C11  C35  single    1.534  0.020  1.534
 B4Y  C22  C21  single    1.524  0.020  1.524
 B4Y  C35  C21  single    1.522  0.020  1.522
 B4Y  C6   H1   single    0.970  0.020  1.090
 B4Y  C6   H2   single    0.970  0.020  1.090
 B4Y  C7   H3   single    0.970  0.020  1.090
 B4Y  C7   H4   single    0.970  0.020  1.090
 B4Y  C8   H5   single    0.970  0.020  1.090
 B4Y  C9   H6   single    0.970  0.020  1.090
 B4Y  C9   H7   single    0.970  0.020  1.090
 B4Y  C11  H9   single    0.970  0.020  1.090
 B4Y  C13  H10  single    0.930  0.020  1.080
 B4Y  C14  H11  single    0.930  0.020  1.080
 B4Y  C15  H12  single    0.930  0.020  1.080
 B4Y  C17  H13  single    0.930  0.020  1.080
 B4Y  N19  H14  single    0.860  0.020  1.020
 B4Y  C21  H15  single    0.970  0.020  1.090
 B4Y  C21  H16  single    0.970  0.020  1.090
 B4Y  C22  H17  single    0.970  0.020  1.090
 B4Y  C22  H18  single    0.970  0.020  1.090
 B4Y  N25  H19  single    0.860  0.020  1.020
 B4Y  C28  H20  single    0.930  0.020  1.080
 B4Y  C30  H21  single    0.930  0.020  1.080
 B4Y  C31  H22  single    0.930  0.020  1.080
 B4Y  C32  H23  single    0.930  0.020  1.080
 B4Y  C35  H24  single    0.970  0.020  1.090
 B4Y  C35  H25  single    0.970  0.020  1.090
 B4Y  C36  H26  single    0.970  0.020  1.090
 B4Y  C36  H27  single    0.970  0.020  1.090
 B4Y  C36  H28  single    0.970  0.020  1.090
 B4Y  C37  H29  single    0.970  0.020  1.090
 B4Y  C37  H30  single    0.970  0.020  1.090
 B4Y  C37  H31  single    0.970  0.020  1.090

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
 B4Y  C5   N1   C2   110.79  3.000
 B4Y  N19  C2   S3   118.41  3.000
 B4Y  S3   C2   N1   114.94  3.000
 B4Y  N19  C2   N1   126.65  3.000
 B4Y  C4   S3   C2    88.82  3.000
 B4Y  C9   C4   C5   126.07  3.000
 B4Y  C9   C4   S3   124.69  3.000
 B4Y  C5   C4   S3   109.22  3.000
 B4Y  C6   C5   C4   122.30  3.000
 B4Y  C6   C5   N1   121.47  3.000
 B4Y  C4   C5   N1   116.21  3.000
 B4Y  H2   C6   H1   106.16  3.000
 B4Y  H2   C6   C7   110.29  3.000
 B4Y  H1   C6   C7   110.32  3.000
 B4Y  H2   C6   C5   109.35  3.000
 B4Y  H1   C6   C5   109.94  3.000
 B4Y  C7   C6   C5   110.68  3.000
 B4Y  H4   C7   H3   107.00  3.000
 B4Y  H4   C7   C8   109.29  3.000
 B4Y  H3   C7   C8   110.42  3.000
 B4Y  H4   C7   C6   109.86  3.000
 B4Y  H3   C7   C6   108.93  3.000
 B4Y  C8   C7   C6   111.25  3.000
 B4Y  H5   C8   N10  105.89  3.000
 B4Y  H5   C8   C9   106.89  3.000
 B4Y  N10  C8   C9   114.82  3.000
 B4Y  H5   C8   C7   106.88  3.000
 B4Y  N10  C8   C7   112.07  3.000
 B4Y  C9   C8   C7   109.79  3.000
 B4Y  H7   C9   H6   106.49  3.000
 B4Y  H7   C9   C8   110.44  3.000
 B4Y  H6   C9   C8   110.40  3.000
 B4Y  H7   C9   C4   110.23  3.000
 B4Y  H6   C9   C4   110.42  3.000
 B4Y  C8   C9   C4   108.85  3.000
 B4Y  C37  N10  C36  111.53  3.000
 B4Y  C36  N10  C8   113.09  3.000
 B4Y  C37  N10  C8   115.49  3.000
 B4Y  H9   C11  C35  109.39  3.000
 B4Y  H9   C11  N23  109.94  3.000
 B4Y  C35  C11  N23  102.80  3.000
 B4Y  H9   C11  C12  108.61  3.000
 B4Y  C35  C11  C12  112.73  3.000
 B4Y  N23  C11  C12  113.24  3.000
 B4Y  C17  C12  C13  118.92  3.000
 B4Y  C17  C12  C11  120.01  3.000
 B4Y  C13  C12  C11  121.03  3.000
 B4Y  H10  C13  C14  119.44  3.000
 B4Y  H10  C13  C12  120.08  3.000
 B4Y  C14  C13  C12  120.48  3.000
 B4Y  H11  C14  C15  119.66  3.000
 B4Y  H11  C14  C13  120.00  3.000
 B4Y  C15  C14  C13  120.34  3.000
 B4Y  H12  C15  C16  121.49  3.000
 B4Y  H12  C15  C14  118.77  3.000
 B4Y  C16  C15  C14  119.72  3.000
 B4Y  C18  C16  C17  117.54  3.000
 B4Y  C17  C16  C15  119.44  3.000
 B4Y  C18  C16  C15  123.01  3.000
 B4Y  H13  C17  C16  119.59  3.000
 B4Y  H13  C17  C12  119.31  3.000
 B4Y  C16  C17  C12  121.08  3.000
 B4Y  O20  C18  N19  123.45  3.000
 B4Y  N19  C18  C16  114.47  3.000
 B4Y  O20  C18  C16  122.07  3.000
 B4Y  H14  N19  C18  117.33  3.000
 B4Y  H14  N19  C2   116.13  3.000
 B4Y  C18  N19  C2   126.48  3.000
 B4Y  H16  C21  H15  108.10  3.000
 B4Y  H16  C21  C35  110.56  3.000
 B4Y  H15  C21  C35  113.08  3.000
 B4Y  H16  C21  C22  109.91  3.000
 B4Y  H15  C21  C22  112.12  3.000
 B4Y  C35  C21  C22  103.01  3.000
 B4Y  H18  C22  H17  108.09  3.000
 B4Y  H18  C22  N23  111.27  3.000
 B4Y  H17  C22  N23  111.46  3.000
 B4Y  H18  C22  C21  111.24  3.000
 B4Y  H17  C22  C21  111.74  3.000
 B4Y  N23  C22  C21  103.03  3.000
 B4Y  C24  N23  C22  126.29  3.000
 B4Y  C22  N23  C11  113.00  3.000
 B4Y  C24  N23  C11  119.42  3.000
 B4Y  O26  C24  N25  123.08  3.000
 B4Y  N25  C24  N23  114.60  3.000
 B4Y  O26  C24  N23  122.32  3.000
 B4Y  H19  N25  C27  114.34  3.000
 B4Y  H19  N25  C24  117.56  3.000
 B4Y  C27  N25  C24  127.65  3.000
 B4Y  C32  C27  C28  118.62  3.000
 B4Y  C28  C27  N25  124.42  3.000
 B4Y  C32  C27  N25  116.94  3.000
 B4Y  H20  C28  C29  119.80  3.000
 B4Y  H20  C28  C27  121.05  3.000
 B4Y  C29  C28  C27  119.15  3.000
 B4Y  C33  C29  C30  119.29  3.000
 B4Y  C33  C29  C28  118.45  3.000
 B4Y  C30  C29  C28  122.26  3.000
 B4Y  H21  C30  C31  121.14  3.000
 B4Y  H21  C30  C29  120.83  3.000
 B4Y  C31  C30  C29  118.03  3.000
 B4Y  H22  C31  C32  119.44  3.000
 B4Y  H22  C31  C30  119.95  3.000
 B4Y  C32  C31  C30  120.62  3.000
 B4Y  H23  C32  C31  119.31  3.000
 B4Y  H23  C32  C27  119.36  3.000
 B4Y  C31  C32  C27  121.32  3.000
 B4Y  N34  C33  C29  180.00  3.000
 B4Y  H25  C35  H24  107.58  3.000
 B4Y  H25  C35  C21  110.23  3.000
 B4Y  H24  C35  C21  113.64  3.000
 B4Y  H25  C35  C11  110.31  3.000
 B4Y  H24  C35  C11  111.26  3.000
 B4Y  C21  C35  C11  103.83  3.000
 B4Y  H28  C36  H27  107.63  3.000
 B4Y  H28  C36  H26  107.66  3.000
 B4Y  H27  C36  H26  107.22  3.000
 B4Y  H28  C36  N10  110.08  3.000
 B4Y  H27  C36  N10  109.64  3.000
 B4Y  H26  C36  N10  114.36  3.000
 B4Y  H31  C37  H30  107.03  3.000
 B4Y  H31  C37  H29  107.86  3.000
 B4Y  H30  C37  H29  107.02  3.000
 B4Y  H31  C37  N10  114.44  3.000
 B4Y  H30  C37  N10  109.12  3.000
 B4Y  H29  C37  N10  111.04  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
 B4Y  CONST_01  C4   S3   C2   N1      0.00   0.0  0
 B4Y  CONST_02  S3   C4   C5   N1      0.00   0.0  0
 B4Y  CONST_03  C5   C4   S3   C2      0.00   0.0  0
 B4Y  CONST_04  C4   C5   N1   C2      0.00   0.0  0
 B4Y  CONST_05  C5   N1   C2   S3      0.00   0.0  0
 B4Y  CONST_06  C15  C14  C13  C12     0.00   0.0  0
 B4Y  CONST_07  C15  C16  C17  C12     0.00   0.0  0
 B4Y  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 B4Y  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 B4Y  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 B4Y  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 B4Y  CONST_12  C30  C31  C32  C27     0.00   0.0  0
 B4Y  CONST_13  C30  C29  C28  C27     0.00   0.0  0
 B4Y  CONST_14  C31  C30  C29  C28     0.00   0.0  0
 B4Y  CONST_15  C31  C32  C27  C28     0.00   0.0  0
 B4Y  CONST_16  C32  C31  C30  C29     0.00   0.0  0
 B4Y  CONST_17  C32  C27  C28  C29     0.00   0.0  0
 B4Y  CONST_18  C14  C13  C12  C11   180.00   0.0  0
 B4Y  CONST_19  C16  C17  C12  C11   180.00   0.0  0
 B4Y  CONST_20  N19  C2   S3   C4    180.00   0.0  0
 B4Y  CONST_21  N19  C2   N1   C5    180.00   0.0  0
 B4Y  CONST_22  C18  C16  C17  C12   180.00   0.0  0
 B4Y  CONST_23  C18  C16  C15  C14   180.00   0.0  0
 B4Y  CONST_24  C31  C32  C27  N25   180.00   0.0  0
 B4Y  CONST_25  C29  C28  C27  N25   180.00   0.0  0
 B4Y  CONST_26  C33  C29  C28  C27   180.00   0.0  0
 B4Y  CONST_27  C33  C29  C30  C31   180.00   0.0  0
 B4Y  CONST_28  H10  C13  C12  C11     0.00   0.0  0
 B4Y  CONST_29  H13  C17  C12  C11     0.00   0.0  0
 B4Y  CONST_30  H11  C14  C13  C12   180.00   0.0  0
 B4Y  CONST_31  H12  C15  C14  C13   180.00   0.0  0
 B4Y  CONST_32  H22  C31  C32  C27   180.00   0.0  0
 B4Y  CONST_33  H21  C30  C29  C28   180.00   0.0  0
 B4Y  CONST_34  H23  C32  C27  C28   180.00   0.0  0
 B4Y  CONST_35  H20  C28  C29  C30   180.00   0.0  0
 B4Y  CONST_36  C16  C18  N19  C2    180.00   0.0  0
 B4Y  CONST_37  O26  C24  N23  C11     0.00   0.0  0
 B4Y  CONST_41  C27  N25  C24  N23   180.00   0.0  0
 B4Y  CONST_42  C32  C27  N25  C24   180.00   0.0  0
 B4Y  CONST_43  C28  C27  N25  C24     0.00   0.0  0
 B4Y  CONST_44  N25  C24  N23  C11   180.00   0.0  0
 B4Y  CONST_47  H19  N25  C27  C28   180.00   0.0  0
 B4Y  CONST_48  O20  C18  N19  C2      0.00   0.0  0
 B4Y  CONST_49  C27  N25  C24  O26     0.00   0.0  0
 B4Y  Var_01    C7   C6   C5   N1   -167.84  30.0  1
 B4Y  Var_02    C8   C9   C4   S3   -161.76  30.0  1
 B4Y  Var_03    C8   C7   C6   C5    -46.21  30.0  1
 B4Y  Var_04    C21  C22  N23  C11   -14.89  30.0  1
 B4Y  Var_05    C22  C21  C35  C11   -38.12  30.0  1
 B4Y  Var_06    C35  C21  C22  N23    32.25  30.0  1
 B4Y  Var_07    O20  C18  C16  C15   151.38  30.0  2
 B4Y  Var_08    H29  C37  N10  C8     55.77  30.0  3
 B4Y  Var_09    H26  C36  N10  C8     69.94  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
 B4Y  chir_01  C8   C9   N10  C7   negativ
 B4Y  chir_02  C11  C12  N23  C35  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
 B4Y  plan-1  C11  0.020
 B4Y  plan-1  C12  0.020
 B4Y  plan-1  C13  0.020
 B4Y  plan-1  C14  0.020
 B4Y  plan-1  C15  0.020
 B4Y  plan-1  C16  0.020
 B4Y  plan-1  C17  0.020
 B4Y  plan-1  C18  0.020
 B4Y  plan-1  H10  0.020
 B4Y  plan-1  H11  0.020
 B4Y  plan-1  H12  0.020
 B4Y  plan-1  H13  0.020
 B4Y  plan-2  N25  0.020
 B4Y  plan-2  C27  0.020
 B4Y  plan-2  C28  0.020
 B4Y  plan-2  C29  0.020
 B4Y  plan-2  C30  0.020
 B4Y  plan-2  C31  0.020
 B4Y  plan-2  C32  0.020
 B4Y  plan-2  C33  0.020
 B4Y  plan-2  N34  0.020
 B4Y  plan-2  H20  0.020
 B4Y  plan-2  H21  0.020
 B4Y  plan-2  H22  0.020
 B4Y  plan-2  H23  0.020
 B4Y  plan-3  C2   0.020
 B4Y  plan-3  C16  0.020
 B4Y  plan-3  C18  0.020
 B4Y  plan-3  N19  0.020
 B4Y  plan-3  O20  0.020
 B4Y  plan-3  H14  0.020
 B4Y  plan-4  C11  0.020
 B4Y  plan-4  C22  0.020
 B4Y  plan-4  N23  0.020
 B4Y  plan-4  C24  0.020
 B4Y  plan-4  N25  0.020
 B4Y  plan-4  O26  0.020
 B4Y  plan-4  C27  0.020
 B4Y  plan-4  H19  0.020
 B4Y  plan-5  N1   0.020
 B4Y  plan-5  C2   0.020
 B4Y  plan-5  S3   0.020
 B4Y  plan-5  C4   0.020
 B4Y  plan-5  C5   0.020
 B4Y  plan-5  C6   0.020
 B4Y  plan-5  C9   0.020
 B4Y  plan-5  N19  0.020

