# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 05:04:22 2021
#   Inital geometry file: a 191 line input string
#   Ligand name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nc(sc1CCCOc2ccc(cc2)n3ncc4cncnc34)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
#
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
 38H  38H  '2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid'  ligand  77  49  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_38H
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
 38H  C1   C  CR56  0  -0.234  -10.3733  17.2117  50.8252
 38H  N1   N  N     0  -0.445  -10.9039  19.4399  51.3090
 38H  O1   O  O     0  -0.432   -8.7670  20.0573  47.9065
 38H  S1   S  S2    0   0.230   -9.6306  18.0685  49.5073
 38H  C2   C  CR16  0  -0.282  -10.3877  15.8443  51.0689
 38H  O2   O  O     0  -0.438   -0.6709  23.6516  46.5278
 38H  S2   S  S2    0   0.190   -4.3665  20.5428  46.9569
 38H  C3   C  CR16  0  -0.269  -11.0482  15.3941  52.1997
 38H  N3   N  NT    0  -0.511   -5.5932  22.9323  47.2634
 38H  O3   O  OH1   0  -0.593    0.0274  21.5337  46.5613
 38H  C4   C  CR16  0  -0.259  -11.6791  16.2919  53.0668
 38H  N4   N  N     0  -0.474   -3.2657  22.8553  46.9561
 38H  O4   O  O2    0  -0.471   -1.3037  16.5287  47.1482
 38H  C5   C  CR16  0  -0.313  -11.6633  17.6524  52.8210
 38H  N5   N  NR5   0  -0.482    0.7556  11.5128  46.0225
 38H  C6   C  CR56  0   0.350  -11.0027  18.1223  51.6859
 38H  N6   N  N     0  -0.229   -0.0079  10.4233  46.2478
 38H  C7   C  CR5   0   0.301  -10.2333  19.5476  50.2161
 38H  C8   C  C     0   0.508   -9.2952  20.9798  48.4976
 38H  C9   C  CR6   0  -0.046   -9.2426  22.3966  48.0456
 38H  C10  C  CR16  0  -0.295  -10.4261  23.1265  48.0363
 38H  C11  C  CR16  0  -0.241  -10.4338  24.4376  47.5871
 38H  C12  C  CR16  0  -0.296   -9.2494  25.0187  47.1765
 38H  C13  C  CR6   0   0.074   -8.0540  24.3028  47.1812
 38H  C14  C  CR6   0   0.042   -8.0439  22.9724  47.5961
 38H  C15  C  CH2   0  -0.318   -6.7726  22.1594  47.5873
 38H  C16  C  CH2   0  -0.315   -5.5978  24.3626  47.4998
 38H  C17  C  CH2   0  -0.506   -6.7758  24.9732  46.7714
 38H  C18  C  CR5   0   0.343   -4.4231  22.2881  47.0777
 38H  C19  C  CR5   0   0.220   -2.2763  21.9309  46.7501
 38H  C20  C  C     0   0.469   -0.9099  22.4713  46.5986
 38H  C21  C  CR5   0  -0.208   -2.6539  20.6201  46.7053
 38H  C22  C  CH2   0  -0.504   -1.8981  19.3415  46.5353
 38H  C23  C  CH2   0  -0.452   -1.3829  18.7950  47.8695
 38H  C24  C  CH2   0  -0.203   -0.5157  17.5660  47.7130
 38H  C25  C  CR6   0   0.397   -0.7339  15.3383  46.8977
 38H  C26  C  CR16  0  -0.346   -1.5648  14.3580  46.3486
 38H  C27  C  CR16  0  -0.270   -1.0698  13.1044  46.0535
 38H  C28  C  CR6   0   0.314    0.2634  12.8019  46.3168
 38H  C29  C  CR16  0  -0.274    1.0915  13.7647  46.8703
 38H  C30  C  CR16  0  -0.382    0.6010  15.0330  47.1526
 38H  C31  C  CR15  0  -0.086    0.6649   9.3756  45.8617
 38H  C32  C  CR56  0  -0.174    1.9315   9.7651  45.3542
 38H  C33  C  CR16  0  -0.041    3.0740   9.1962  44.8034
 38H  C34  C  CR16  0   0.061    3.9584  11.2890  44.5801
 38H  C35  C  CR56  0   0.583    1.9416  11.1620  45.4739
 38H  N8   N  N     0  -0.419    2.9394  11.9494  45.0902
 38H  N7   N  N     0  -0.418    4.0794   9.9624  44.4222
 38H  H1   H  HCR6  0   0.273   -9.8995  15.1497  50.3981
 38H  H2   H  HNH1  0   0.436  -10.3628  21.5631  50.1628
 38H  H3   H  HCR6  0   0.263  -11.0749  14.3342  52.4146
 38H  H4   H  HOH1  0   0.488    0.8986  21.9446  46.4559
 38H  H5   H  HCR6  0   0.262  -12.1869  15.9147  53.9445
 38H  H6   H  HCR6  0   0.263  -12.1513  18.3484  53.4908
 38H  H7   H  HCR6  0   0.276  -11.3536  22.6696  48.3574
 38H  H8   H  HCR6  0   0.268  -11.3568  25.0009  47.5685
 38H  H9   H  HCR6  0   0.263   -9.2397  26.0515  46.8494
 38H  H10  H  HCH2  0   0.282   -6.8857  21.3667  46.8420
 38H  H11  H  HCH2  0   0.265   -6.6490  21.6647  48.5595
 38H  H12  H  HCH2  0   0.279   -4.6631  24.7769  47.1321
 38H  H13  H  HCH2  0   0.248   -5.6581  24.5753  48.5730
 38H  H14  H  HCH2  0   0.263   -6.8300  26.0409  46.9895
 38H  H15  H  HCH2  0   0.265   -6.6252  24.8778  45.6922
 38H  H16  H  HCH2  0   0.264   -2.5484  18.6043  46.0606
 38H  H17  H  HCH2  0   0.264   -1.0656  19.4968  45.8496
 38H  H18  H  HCH2  0   0.253   -0.7774  19.5543  48.3675
 38H  H19  H  HCH2  0   0.243   -2.2199  18.5776  48.5381
 38H  H20  H  HCH2  0   0.245   -0.1258  17.2572  48.6887
 38H  H21  H  HCH2  0   0.227    0.3404  17.7901  47.0663
 38H  H22  H  HCR6  0   0.271   -2.6023  14.5906  46.1454
 38H  H23  H  HCR6  0   0.275   -1.7221  12.3587  45.6193
 38H  H24  H  HCR6  0   0.277    2.1243  13.5406  47.0970
 38H  H25  H  HCR6  0   0.288    1.2752  15.7597  47.5844
 38H  H26  H  HCR5  0   0.286    0.2463   8.3858  45.9564
 38H  H27  H  HCR6  0   0.287    3.1766   8.1250  44.6694
 38H  H28  H  HCR6  0   0.268    4.8007  11.8841  44.2470
 38H  N2   N  NH1   0  -0.697  -10.0059  20.7723  49.6435

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
 38H  N7   C34  aromatic  1.341  0.020  1.341
 38H  N7   C33  aromatic  1.320  0.020  1.320
 38H  O2   C20  double    1.206  0.020  1.206
 38H  C34  N8   aromatic  1.317  0.020  1.317
 38H  C33  C32  aromatic  1.390  0.020  1.390
 38H  N8   C35  aromatic  1.328  0.020  1.328
 38H  C20  O3   single    1.326  0.020  1.326
 38H  C20  C19  single    1.477  0.020  1.477
 38H  C32  C35  aromatic  1.402  0.020  1.402
 38H  C32  C31  aromatic  1.419  0.020  1.419
 38H  C35  N5   aromatic  1.353  0.020  1.353
 38H  C31  N6   aromatic  1.304  0.020  1.304
 38H  C19  N4   aromatic  1.370  0.020  1.370
 38H  C19  C21  aromatic  1.365  0.020  1.365
 38H  N5   N6   aromatic  1.349  0.020  1.349
 38H  N5   C28  single    1.411  0.020  1.411
 38H  N4   C18  aromatic  1.295  0.020  1.295
 38H  C22  C21  single    1.495  0.020  1.495
 38H  C22  C23  single    1.531  0.020  1.531
 38H  C21  S2   aromatic  1.733  0.020  1.733
 38H  C27  C28  aromatic  1.392  0.020  1.392
 38H  C27  C26  aromatic  1.380  0.020  1.380
 38H  C28  C29  aromatic  1.385  0.020  1.385
 38H  C17  C16  single    1.514  0.020  1.514
 38H  C17  C13  single    1.500  0.020  1.500
 38H  C26  C25  aromatic  1.397  0.020  1.397
 38H  C29  C30  aromatic  1.389  0.020  1.389
 38H  C18  N3   single    1.349  0.020  1.349
 38H  C18  S2   aromatic  1.750  0.020  1.750
 38H  C16  N3   single    1.450  0.020  1.450
 38H  C25  C30  aromatic  1.393  0.020  1.393
 38H  C25  O4   single    1.343  0.020  1.343
 38H  N3   C15  single    1.447  0.020  1.447
 38H  O4   C24  single    1.420  0.020  1.420
 38H  C24  C23  single    1.512  0.020  1.512
 38H  C13  C12  aromatic  1.393  0.020  1.393
 38H  C13  C14  aromatic  1.394  0.020  1.394
 38H  C15  C14  single    1.509  0.020  1.509
 38H  C12  C11  aromatic  1.382  0.020  1.382
 38H  C14  C9   aromatic  1.404  0.020  1.404
 38H  C11  C10  aromatic  1.386  0.020  1.386
 38H  O1   C8   double    1.216  0.020  1.216
 38H  C9   C10  aromatic  1.390  0.020  1.390
 38H  C9   C8   single    1.488  0.020  1.488
 38H  C8   N2   single    1.364  0.020  1.364
 38H  S1   C7   aromatic  1.747  0.020  1.747
 38H  S1   C1   aromatic  1.739  0.020  1.739
 38H  N2   C7   single    1.371  0.020  1.371
 38H  C7   N1   aromatic  1.287  0.020  1.287
 38H  C2   C1   aromatic  1.389  0.020  1.389
 38H  C2   C3   aromatic  1.385  0.020  1.385
 38H  C1   C6   aromatic  1.402  0.020  1.402
 38H  C3   C4   aromatic  1.399  0.020  1.399
 38H  N1   C6   aromatic  1.374  0.020  1.374
 38H  C6   C5   aromatic  1.395  0.020  1.395
 38H  C4   C5   aromatic  1.383  0.020  1.383
 38H  C2   H1   single    0.930  0.020  1.080
 38H  N2   H2   single    0.860  0.020  1.020
 38H  C3   H3   single    0.930  0.020  1.080
 38H  O3   H4   single    0.850  0.020  0.980
 38H  C4   H5   single    0.930  0.020  1.080
 38H  C5   H6   single    0.930  0.020  1.080
 38H  C10  H7   single    0.930  0.020  1.080
 38H  C11  H8   single    0.930  0.020  1.080
 38H  C12  H9   single    0.930  0.020  1.080
 38H  C15  H10  single    0.970  0.020  1.090
 38H  C15  H11  single    0.970  0.020  1.090
 38H  C16  H12  single    0.970  0.020  1.090
 38H  C16  H13  single    0.970  0.020  1.090
 38H  C17  H14  single    0.970  0.020  1.090
 38H  C17  H15  single    0.970  0.020  1.090
 38H  C22  H16  single    0.970  0.020  1.090
 38H  C22  H17  single    0.970  0.020  1.090
 38H  C23  H18  single    0.970  0.020  1.090
 38H  C23  H19  single    0.970  0.020  1.090
 38H  C24  H20  single    0.970  0.020  1.090
 38H  C24  H21  single    0.970  0.020  1.090
 38H  C26  H22  single    0.930  0.020  1.080
 38H  C27  H23  single    0.930  0.020  1.080
 38H  C29  H24  single    0.930  0.020  1.080
 38H  C30  H25  single    0.930  0.020  1.080
 38H  C31  H26  single    0.930  0.020  1.080
 38H  C33  H27  single    0.930  0.020  1.080
 38H  C34  H28  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
 38H  C6   C1   C2   121.79  3.000
 38H  C6   C1   S1   109.70  3.000
 38H  C2   C1   S1   128.51  3.000
 38H  C7   N1   C6   110.53  3.000
 38H  C7   S1   C1    87.84  3.000
 38H  H1   C2   C3   120.85  3.000
 38H  H1   C2   C1   121.23  3.000
 38H  C3   C2   C1   117.92  3.000
 38H  C21  S2   C18   89.86  3.000
 38H  H3   C3   C4   119.65  3.000
 38H  H3   C3   C2   119.51  3.000
 38H  C4   C3   C2   120.85  3.000
 38H  C18  N3   C16  119.77  3.000
 38H  C16  N3   C15  119.21  3.000
 38H  C18  N3   C15  118.87  3.000
 38H  H4   O3   C20  109.79  3.000
 38H  H5   C4   C5   119.52  3.000
 38H  H5   C4   C3   119.40  3.000
 38H  C5   C4   C3   121.08  3.000
 38H  C19  N4   C18  111.36  3.000
 38H  C25  O4   C24  119.09  3.000
 38H  H6   C5   C6   120.04  3.000
 38H  H6   C5   C4   121.17  3.000
 38H  C6   C5   C4   118.79  3.000
 38H  C35  N5   C28  128.85  3.000
 38H  C28  N5   N6   120.36  3.000
 38H  C35  N5   N6   110.76  3.000
 38H  C5   C6   N1   125.48  3.000
 38H  C5   C6   C1   119.56  3.000
 38H  N1   C6   C1   114.96  3.000
 38H  C31  N6   N5   107.90  3.000
 38H  N2   C7   S1   121.97  3.000
 38H  N2   C7   N1   121.06  3.000
 38H  S1   C7   N1   116.96  3.000
 38H  C9   C8   N2   114.73  3.000
 38H  N2   C8   O1   121.26  3.000
 38H  C9   C8   O1   124.00  3.000
 38H  C14  C9   C10  120.62  3.000
 38H  C10  C9   C8   118.15  3.000
 38H  C14  C9   C8   121.20  3.000
 38H  H7   C10  C11  119.38  3.000
 38H  H7   C10  C9   120.37  3.000
 38H  C11  C10  C9   120.23  3.000
 38H  H8   C11  C12  120.49  3.000
 38H  H8   C11  C10  120.20  3.000
 38H  C12  C11  C10  119.30  3.000
 38H  H9   C12  C13  118.89  3.000
 38H  H9   C12  C11  119.89  3.000
 38H  C13  C12  C11  121.22  3.000
 38H  C17  C13  C14  120.11  3.000
 38H  C14  C13  C12  119.85  3.000
 38H  C17  C13  C12  120.02  3.000
 38H  C15  C14  C13  121.25  3.000
 38H  C15  C14  C9   120.02  3.000
 38H  C13  C14  C9   118.73  3.000
 38H  H11  C15  H10  106.76  3.000
 38H  H11  C15  C14  109.42  3.000
 38H  H10  C15  C14  107.90  3.000
 38H  H11  C15  N3   110.31  3.000
 38H  H10  C15  N3   108.59  3.000
 38H  C14  C15  N3   113.59  3.000
 38H  H13  C16  H12  107.74  3.000
 38H  H13  C16  C17  110.50  3.000
 38H  H12  C16  C17  110.66  3.000
 38H  H13  C16  N3   110.58  3.000
 38H  H12  C16  N3   108.56  3.000
 38H  C17  C16  N3   108.78  3.000
 38H  H15  C17  H14  106.82  3.000
 38H  H15  C17  C16  109.42  3.000
 38H  H14  C17  C16  109.71  3.000
 38H  H15  C17  C13  110.35  3.000
 38H  H14  C17  C13  109.90  3.000
 38H  C16  C17  C13  110.57  3.000
 38H  N4   C18  N3   125.40  3.000
 38H  N3   C18  S2   120.93  3.000
 38H  N4   C18  S2   113.67  3.000
 38H  C21  C19  C20  127.15  3.000
 38H  C21  C19  N4   116.95  3.000
 38H  C20  C19  N4   115.90  3.000
 38H  C19  C20  O3   113.45  3.000
 38H  C19  C20  O2   123.18  3.000
 38H  O3   C20  O2   123.37  3.000
 38H  C22  C21  C19  133.26  3.000
 38H  C22  C21  S2   118.56  3.000
 38H  C19  C21  S2   108.15  3.000
 38H  H17  C22  H16  106.12  3.000
 38H  H17  C22  C23  110.00  3.000
 38H  H16  C22  C23  109.77  3.000
 38H  H17  C22  C21  109.63  3.000
 38H  H16  C22  C21  109.02  3.000
 38H  C23  C22  C21  112.10  3.000
 38H  H19  C23  H18  106.50  3.000
 38H  H19  C23  C24  109.92  3.000
 38H  H18  C23  C24  107.13  3.000
 38H  H19  C23  C22  110.26  3.000
 38H  H18  C23  C22  109.63  3.000
 38H  C24  C23  C22  113.13  3.000
 38H  H21  C24  H20  107.77  3.000
 38H  H21  C24  C23  110.04  3.000
 38H  H20  C24  C23  109.94  3.000
 38H  H21  C24  O4   110.38  3.000
 38H  H20  C24  O4   110.25  3.000
 38H  C23  C24  O4   108.46  3.000
 38H  C30  C25  C26  119.21  3.000
 38H  C30  C25  O4   124.51  3.000
 38H  C26  C25  O4   116.28  3.000
 38H  H22  C26  C27  119.93  3.000
 38H  H22  C26  C25  119.53  3.000
 38H  C27  C26  C25  120.54  3.000
 38H  H23  C27  C28  120.24  3.000
 38H  H23  C27  C26  119.73  3.000
 38H  C28  C27  C26  120.04  3.000
 38H  C29  C28  C27  119.80  3.000
 38H  C29  C28  N5   120.65  3.000
 38H  C27  C28  N5   119.55  3.000
 38H  H24  C29  C30  118.96  3.000
 38H  H24  C29  C28  120.72  3.000
 38H  C30  C29  C28  120.32  3.000
 38H  H25  C30  C29  118.34  3.000
 38H  H25  C30  C25  121.56  3.000
 38H  C29  C30  C25  120.09  3.000
 38H  H26  C31  C32  129.02  3.000
 38H  H26  C31  N6   120.74  3.000
 38H  C32  C31  N6   110.25  3.000
 38H  C35  C32  C33  115.82  3.000
 38H  C35  C32  C31  104.44  3.000
 38H  C33  C32  C31  139.73  3.000
 38H  H27  C33  N7   117.74  3.000
 38H  H27  C33  C32  122.07  3.000
 38H  N7   C33  C32  120.19  3.000
 38H  H28  C34  N7   115.89  3.000
 38H  H28  C34  N8   116.42  3.000
 38H  N7   C34  N8   127.68  3.000
 38H  N8   C35  C32  124.87  3.000
 38H  C32  C35  N5   106.65  3.000
 38H  N8   C35  N5   128.47  3.000
 38H  C35  N8   C34  113.32  3.000
 38H  C34  N7   C33  118.11  3.000
 38H  H2   N2   C8   119.75  3.000
 38H  H2   N2   C7   115.19  3.000
 38H  C8   N2   C7   124.97  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
 38H  CONST_01  N1   C7   S1   C1      0.00   0.0  0
 38H  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 38H  CONST_03  C7   N1   C6   C1      0.00   0.0  0
 38H  CONST_04  C4   C5   C6   C1      0.00   0.0  0
 38H  CONST_05  S1   C1   C6   N1      0.00   0.0  0
 38H  CONST_06  C2   C1   C6   N1    180.00   0.0  0
 38H  CONST_07  C4   C5   C6   N1    180.00   0.0  0
 38H  CONST_08  C6   N1   C7   S1      0.00   0.0  0
 38H  CONST_09  C3   C2   C1   S1    180.00   0.0  0
 38H  CONST_10  C5   C6   C1   S1    180.00   0.0  0
 38H  CONST_11  C7   S1   C1   C2    180.00   0.0  0
 38H  CONST_12  C5   C6   C1   C2      0.00   0.0  0
 38H  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 38H  CONST_14  N4   C19  C21  S2      0.00   0.0  0
 38H  CONST_15  C19  N4   C18  S2      0.00   0.0  0
 38H  CONST_16  C6   C1   C2   C3      0.00   0.0  0
 38H  CONST_17  C6   C5   C4   C3      0.00   0.0  0
 38H  CONST_18  C21  S2   C18  N4      0.00   0.0  0
 38H  CONST_19  C7   N1   C6   C5    180.00   0.0  0
 38H  CONST_20  C34  N8   C35  N5    180.00   0.0  0
 38H  CONST_21  C33  C32  C35  N5    180.00   0.0  0
 38H  CONST_22  C31  C32  C35  N5      0.00   0.0  0
 38H  CONST_23  C32  C31  N6   N5      0.00   0.0  0
 38H  CONST_24  C26  C27  C28  N5    180.00   0.0  0
 38H  CONST_25  C30  C29  C28  N5    180.00   0.0  0
 38H  CONST_26  C7   S1   C1   C6      0.00   0.0  0
 38H  CONST_27  C33  C32  C31  N6    180.00   0.0  0
 38H  CONST_28  C35  C32  C31  N6      0.00   0.0  0
 38H  CONST_29  N8   C35  N5   N6    180.00   0.0  0
 38H  CONST_30  C32  C35  N5   N6      0.00   0.0  0
 38H  CONST_33  C12  C13  C14  C9      0.00   0.0  0
 38H  CONST_34  C12  C11  C10  C9      0.00   0.0  0
 38H  CONST_35  C13  C12  C11  C10     0.00   0.0  0
 38H  CONST_36  C13  C14  C9   C10     0.00   0.0  0
 38H  CONST_37  C14  C13  C12  C11     0.00   0.0  0
 38H  CONST_38  C14  C9   C10  C11     0.00   0.0  0
 38H  CONST_39  C21  C19  N4   C18     0.00   0.0  0
 38H  CONST_40  C19  C21  S2   C18     0.00   0.0  0
 38H  CONST_41  C28  C27  C26  C25     0.00   0.0  0
 38H  CONST_42  C28  C29  C30  C25     0.00   0.0  0
 38H  CONST_43  C29  C28  C27  C26     0.00   0.0  0
 38H  CONST_44  C29  C30  C25  C26     0.00   0.0  0
 38H  CONST_46  C30  C29  C28  C27     0.00   0.0  0
 38H  CONST_47  C30  C25  C26  C27     0.00   0.0  0
 38H  CONST_48  N8   C35  N5   C28     0.00   0.0  0
 38H  CONST_49  C32  C35  N5   C28   180.00   0.0  0
 38H  CONST_50  C31  N6   N5   C28   180.00   0.0  0
 38H  CONST_52  N7   C33  C32  C31   180.00   0.0  0
 38H  CONST_53  N8   C35  C32  C31   180.00   0.0  0
 38H  CONST_54  C35  N5   N6   C31     0.00   0.0  0
 38H  CONST_55  C34  N7   C33  C32     0.00   0.0  0
 38H  CONST_56  C34  N8   C35  C32     0.00   0.0  0
 38H  CONST_57  N8   C34  N7   C33     0.00   0.0  0
 38H  CONST_58  N8   C35  C32  C33     0.00   0.0  0
 38H  CONST_59  N7   C34  N8   C35     0.00   0.0  0
 38H  CONST_60  N7   C33  C32  C35     0.00   0.0  0
 38H  CONST_61  C19  N4   C18  N3    180.00   0.0  0
 38H  CONST_62  C21  S2   C18  N3    180.00   0.0  0
 38H  CONST_63  N2   C7   S1   C1    180.00   0.0  0
 38H  CONST_64  C6   N1   C7   N2    180.00   0.0  0
 38H  CONST_65  C20  C19  C21  S2    180.00   0.0  0
 38H  CONST_66  C22  C21  C19  N4    180.00   0.0  0
 38H  CONST_67  C27  C26  C25  O4    180.00   0.0  0
 38H  CONST_68  C29  C30  C25  O4    180.00   0.0  0
 38H  CONST_69  C13  C14  C9   C8    180.00   0.0  0
 38H  CONST_70  C15  C14  C9   C8      0.00   0.0  0
 38H  CONST_71  C11  C10  C9   C8    180.00   0.0  0
 38H  CONST_72  C20  C19  N4   C18   180.00   0.0  0
 38H  CONST_73  C22  C21  S2   C18   180.00   0.0  0
 38H  CONST_74  H3   C3   C2   C1    180.00   0.0  0
 38H  CONST_75  H6   C5   C6   C1    180.00   0.0  0
 38H  CONST_76  H1   C2   C1   S1      0.00   0.0  0
 38H  CONST_77  H5   C4   C3   C2    180.00   0.0  0
 38H  CONST_78  H26  C31  N6   N5    180.00   0.0  0
 38H  CONST_79  H23  C27  C28  N5      0.00   0.0  0
 38H  CONST_80  H24  C29  C28  N5      0.00   0.0  0
 38H  CONST_81  H8   C11  C10  C9    180.00   0.0  0
 38H  CONST_82  H9   C12  C11  C10   180.00   0.0  0
 38H  CONST_83  H7   C10  C11  C12   180.00   0.0  0
 38H  CONST_84  H25  C30  C25  C26   180.00   0.0  0
 38H  CONST_85  H22  C26  C27  C28   180.00   0.0  0
 38H  CONST_86  H27  C33  C32  C31     0.00   0.0  0
 38H  CONST_87  H28  C34  N7   C33   180.00   0.0  0
 38H  CONST_88  C9   C8   N2   C7    180.00   0.0  0
 38H  CONST_89  C8   N2   C7   N1    180.00   0.0  0
 38H  CONST_90  C8   N2   C7   S1      0.00   0.0  0
 38H  CONST_91  H2   N2   C7   N1      0.00   0.0  0
 38H  CONST_92  C7   N2   C8   O1      0.00   0.0  0
 38H  CONST_93  H4   O3   C20  C19   180.00   0.0  0
 38H  Var_01    C16  N3   C18  S2    173.56  30.0  2
 38H  Var_02    C13  C17  C16  N3     55.13  30.0  1
 38H  Var_03    C13  C14  C15  N3      6.61  30.0  1
 38H  Var_04    C16  C17  C13  C12   149.82  30.0  1
 38H  Var_05    C18  N3   C15  C14  -172.63  30.0  1
 38H  Var_06    C17  C16  N3   C15   -55.48  30.0  1
 38H  Var_07    C14  C9   C8   O1    -44.60  30.0  1
 38H  Var_08    N4   C19  C20  O2     -6.95  30.0  2
 38H  Var_09    C23  C22  C21  S2    -90.73  30.0  2
 38H  Var_10    C26  C25  O4   C24   179.67  30.0  2
 38H  Var_11    C24  C23  C22  C21  -175.11  30.0  3
 38H  Var_12    H20  C24  O4   C25   -60.56  30.0  3
 38H  Var_13    C22  C23  C24  O4    -62.92  30.0  3

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
 38H  plan-1  S2   0.020
 38H  plan-1  N3   0.020
 38H  plan-1  N4   0.020
 38H  plan-1  C18  0.020
 38H  plan-1  C19  0.020
 38H  plan-1  C20  0.020
 38H  plan-1  C21  0.020
 38H  plan-1  C22  0.020
 38H  plan-2  O2   0.020
 38H  plan-2  O3   0.020
 38H  plan-2  C19  0.020
 38H  plan-2  C20  0.020
 38H  plan-2  H4   0.020
 38H  plan-3  O4   0.020
 38H  plan-3  N5   0.020
 38H  plan-3  C25  0.020
 38H  plan-3  C26  0.020
 38H  plan-3  C27  0.020
 38H  plan-3  C28  0.020
 38H  plan-3  C29  0.020
 38H  plan-3  C30  0.020
 38H  plan-3  H22  0.020
 38H  plan-3  H23  0.020
 38H  plan-3  H24  0.020
 38H  plan-3  H25  0.020
 38H  plan-4  C8   0.020
 38H  plan-4  C9   0.020
 38H  plan-4  C10  0.020
 38H  plan-4  C11  0.020
 38H  plan-4  C12  0.020
 38H  plan-4  C13  0.020
 38H  plan-4  C14  0.020
 38H  plan-4  C15  0.020
 38H  plan-4  C17  0.020
 38H  plan-4  H7   0.020
 38H  plan-4  H8   0.020
 38H  plan-4  H9   0.020
 38H  plan-5  C1   0.020
 38H  plan-5  N1   0.020
 38H  plan-5  S1   0.020
 38H  plan-5  C2   0.020
 38H  plan-5  C3   0.020
 38H  plan-5  C4   0.020
 38H  plan-5  C5   0.020
 38H  plan-5  C6   0.020
 38H  plan-5  C7   0.020
 38H  plan-5  H1   0.020
 38H  plan-5  H3   0.020
 38H  plan-5  H5   0.020
 38H  plan-5  H6   0.020
 38H  plan-5  N2   0.020
 38H  plan-6  N5   0.020
 38H  plan-6  N6   0.020
 38H  plan-6  C28  0.020
 38H  plan-6  C31  0.020
 38H  plan-6  C32  0.020
 38H  plan-6  C33  0.020
 38H  plan-6  C34  0.020
 38H  plan-6  C35  0.020
 38H  plan-6  N8   0.020
 38H  plan-6  N7   0.020
 38H  plan-6  H26  0.020
 38H  plan-6  H27  0.020
 38H  plan-6  H28  0.020
 38H  plan-7  O1   0.020
 38H  plan-7  C7   0.020
 38H  plan-7  C8   0.020
 38H  plan-7  C9   0.020
 38H  plan-7  H2   0.020
 38H  plan-7  N2   0.020

