# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 01:26:07 2020
#   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  76  49  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.241    8.5264  -4.2293   0.6699
 38H  N1   N  N      0  -0.412    7.8733  -2.4081  -0.6650
 38H  O1   O  O      0  -0.406    6.5882   0.0628  -1.1939
 38H  S1   S  S2     0   0.214    8.0893  -3.0321   1.8459
 38H  C2   C  CR16   0  -0.278    8.9975  -5.5180   0.8757
 38H  O2   O  O      0  -0.587   -0.8716  -1.6002  -2.0224
 38H  S2   S  S2     0   0.145    0.3992   2.6737  -1.0370
 38H  C3   C  CR16   0  -0.269    9.2801  -6.2889  -0.2402
 38H  N3   N  NR6    0  -0.505    3.0295   2.4509  -0.3843
 38H  O3   O  OC    -1  -0.594    1.3206  -1.9961  -1.9405
 38H  C4   C  CR16   0  -0.256    9.0946  -5.7806  -1.5286
 38H  N4   N  N      0  -0.472    1.8451   0.5677  -1.1347
 38H  O4   O  O2     0  -0.473   -4.8860   0.5878   0.2158
 38H  C5   C  CR16   0  -0.311    8.6251  -4.4945  -1.7272
 38H  N5   N  NR5    0  -0.481  -10.4228   0.7384   0.3168
 38H  C6   C  CR56   0   0.367    8.3360  -3.7026  -0.6175
 38H  N6   N  N      0  -0.229  -11.0904   1.7450  -0.2852
 38H  C7   C  CR5    0   0.290    7.7064  -1.9446   0.5180
 38H  C8   C  C      0   0.497    6.7836   0.2681  -0.0190
 38H  C9   C  CR6    0  -0.076    6.5333   1.5854   0.6389
 38H  C10  C  CR16   0  -0.292    7.5242   2.1106   1.4606
 38H  C11  C  CR16   0  -0.244    7.3618   3.3600   2.0394
 38H  C12  C  CR16   0  -0.288    6.2007   4.0690   1.8011
 38H  C13  C  CR66   0   0.072    5.1931   3.5542   0.9863
 38H  C14  C  CR66   0   0.042    5.3534   2.3053   0.3888
 38H  C15  C  C      0  -0.328    4.2760   1.7218  -0.4933
 38H  C16  C  C      0  -0.332    3.1639   3.8917  -0.4362
 38H  C17  C  C      0  -0.489    3.9382   4.3546   0.7799
 38H  C18  C  CR5    0   0.316    1.9120   1.8250  -0.8438
 38H  C19  C  CR5    0   0.152    0.5734   0.1860  -1.4984
 38H  C20  C  C      0   0.357    0.3185  -1.2660  -1.8524
 38H  C21  C  CR5    0  -0.234   -0.3552   1.1810  -1.5197
 38H  C22  C  CH2    0  -0.489   -1.8162   1.1879  -1.8312
 38H  C23  C  CH2    0  -0.446   -2.6706   0.8628  -0.6057
 38H  C24  C  CH2    0  -0.181   -4.1438   0.9331  -0.9448
 38H  C25  C  CR6    0   0.393   -6.2277   0.6363   0.1695
 38H  C26  C  CR16   0  -0.380   -6.9644   1.0418  -0.9418
 38H  C27  C  CR16   0  -0.273   -8.3505   1.0619  -0.8865
 38H  C28  C  CR6    0   0.313   -9.0131   0.6924   0.2731
 38H  C29  C  CR16   0  -0.273   -8.2828   0.2899   1.3873
 38H  C30  C  CR16   0  -0.347   -6.9033   0.2548   1.3309
 38H  C31  C  CR15   0  -0.086  -12.3664   1.5291  -0.1300
 38H  C32  C  CR56   0  -0.174  -12.5761   0.3322   0.6024
 38H  C33  C  CR16   0  -0.041  -13.6220  -0.4453   1.0857
 38H  C34  C  CR16   0   0.061  -12.0886  -1.9197   1.9137
 38H  C35  C  CR56   0   0.583  -11.2854  -0.1481   0.8650
 38H  N8   N  N      0  -0.419  -11.0124  -1.2741   1.5138
 38H  N7   N  N      0  -0.418  -13.3703  -1.5647   1.7391
 38H  H1   H  HCR6   0   0.275    9.1417  -5.9112   1.8730
 38H  H2   H  HNH1   0   0.437    7.2673  -0.4495   1.8285
 38H  H3   H  HCR6   0   0.264    9.6493  -7.2972  -0.1085
 38H  H5   H  HCR6   0   0.262    9.3214  -6.4024  -2.3844
 38H  H6   H  HCR6   0   0.266    8.4805  -4.0989  -2.7239
 38H  H7   H  HCR6   0   0.274    8.4405   1.5600   1.6335
 38H  H8   H  HCR6   0   0.265    8.1392   3.7740   2.6670
 38H  H9   H  HCR6   0   0.259    6.0635   5.0454   2.2505
 38H  H10  H  H      0   0.274    4.0880   0.6860  -0.2128
 38H  H11  H  H      0   0.257    4.6176   1.7069  -1.5353
 38H  H12  H  H      0   0.248    3.6711   4.1966  -1.3600
 38H  H13  H  H      0   0.272    2.1839   4.3672  -0.4377
 38H  H14  H  H      0   0.263    3.3012   4.2672   1.6646
 38H  H15  H  H      0   0.260    4.1856   5.4128   0.6765
 38H  H16  H  HCH2   0   0.238   -2.1017   2.1672  -2.2273
 38H  H17  H  HCH2   0   0.254   -2.0131   0.4573  -2.6133
 38H  H18  H  HCH2   0   0.244   -2.4122  -0.1384  -0.2575
 38H  H19  H  HCH2   0   0.231   -2.4468   1.5656   0.2013
 38H  H20  H  HCH2   0   0.224   -4.3810   0.2429  -1.7631
 38H  H21  H  HCH2   0   0.223   -4.4061   1.9439  -1.2784
 38H  H22  H  HCR6   0   0.287   -6.4835   1.3414  -1.8622
 38H  H23  H  HCR6   0   0.276   -8.9091   1.3737  -1.7586
 38H  H24  H  HCR6   0   0.275   -8.7819   0.0095   2.3040
 38H  H25  H  HCR6   0   0.270   -6.3377  -0.0579   2.1993
 38H  H26  H  HCR5   0   0.286  -13.0946   2.2183  -0.5282
 38H  H27  H  HCR6   0   0.287  -14.6601  -0.1654   0.9441
 38H  H28  H  HCR6   0   0.268  -11.9229  -2.8479   2.4481
 38H  N2   N  NH1    0  -0.721    7.2719  -0.6859   0.8472

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  deloc     1.248  0.020  1.248
 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   deloc     1.243  0.020  1.243
 38H  C20  C19  single    1.516  0.020  1.516
 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  1.303  0.020  1.303
 38H  C19  N4   aromatic  1.377  0.020  1.377
 38H  C19  C21  aromatic  1.361  0.020  1.361
 38H  N5   N6   aromatic  1.350  0.020  1.350
 38H  N5   C28  single    1.411  0.020  1.411
 38H  N4   C18  aromatic  1.292  0.020  1.292
 38H  C22  C21  single    1.494  0.020  1.494
 38H  C22  C23  single    1.529  0.020  1.529
 38H  C21  S2   aromatic  1.741  0.020  1.741
 38H  C27  C28  aromatic  1.386  0.020  1.386
 38H  C27  C26  aromatic  1.387  0.020  1.387
 38H  C28  C29  aromatic  1.392  0.020  1.392
 38H  C17  C16  single    1.514  0.020  1.514
 38H  C17  C13  single    1.503  0.020  1.503
 38H  C26  C25  aromatic  1.394  0.020  1.394
 38H  C29  C30  aromatic  1.381  0.020  1.381
 38H  C18  N3   single    1.361  0.020  1.361
 38H  C18  S2   aromatic  1.745  0.020  1.745
 38H  C16  N3   single    1.448  0.020  1.448
 38H  C25  C30  aromatic  1.397  0.020  1.397
 38H  C25  O4   single    1.343  0.020  1.343
 38H  N3   C15  single    1.448  0.020  1.448
 38H  O4   C24  single    1.420  0.020  1.420
 38H  C24  C23  single    1.513  0.020  1.513
 38H  C13  C12  aromatic  1.394  0.020  1.394
 38H  C13  C14  aromatic  1.394  0.020  1.394
 38H  C15  C14  single    1.510  0.020  1.510
 38H  C12  C11  aromatic  1.381  0.020  1.381
 38H  C14  C9   aromatic  1.405  0.020  1.405
 38H  C11  C10  aromatic  1.386  0.020  1.386
 38H  O1   C8   double    1.209  0.020  1.209
 38H  C9   C10  aromatic  1.390  0.020  1.390
 38H  C9   C8   single    1.494  0.020  1.494
 38H  C8   N2   single    1.378  0.020  1.378
 38H  S1   C7   aromatic  1.759  0.020  1.759
 38H  S1   C1   aromatic  1.734  0.020  1.734
 38H  N2   C7   single    1.372  0.020  1.372
 38H  C7   N1   aromatic  1.282  0.020  1.282
 38H  C2   C1   aromatic  1.387  0.020  1.387
 38H  C2   C3   aromatic  1.385  0.020  1.385
 38H  C1   C6   aromatic  1.404  0.020  1.404
 38H  C3   C4   aromatic  1.397  0.020  1.397
 38H  N1   C6   aromatic  1.375  0.020  1.375
 38H  C6   C5   aromatic  1.394  0.020  1.394
 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  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   122.04  3.000
 38H  C6   C1   S1   109.19  3.000
 38H  C2   C1   S1   128.77  3.000
 38H  C7   N1   C6   110.63  3.000
 38H  C7   S1   C1    88.27  3.000
 38H  H1   C2   C3   120.88  3.000
 38H  H1   C2   C1   121.31  3.000
 38H  C3   C2   C1   117.81  3.000
 38H  C21  S2   C18   89.39  3.000
 38H  H3   C3   C4   119.78  3.000
 38H  H3   C3   C2   119.35  3.000
 38H  C4   C3   C2   120.87  3.000
 38H  C18  N3   C16  121.45  3.000
 38H  C16  N3   C15  114.74  3.000
 38H  C18  N3   C15  116.74  3.000
 38H  H5   C4   C5   119.46  3.000
 38H  H5   C4   C3   119.50  3.000
 38H  C5   C4   C3   121.04  3.000
 38H  C19  N4   C18  112.15  3.000
 38H  C25  O4   C24  119.01  3.000
 38H  H6   C5   C6   119.87  3.000
 38H  H6   C5   C4   121.17  3.000
 38H  C6   C5   C4   118.97  3.000
 38H  C35  N5   C28  128.91  3.000
 38H  C28  N5   N6   120.31  3.000
 38H  C35  N5   N6   110.74  3.000
 38H  C5   C6   N1   125.24  3.000
 38H  C5   C6   C1   119.27  3.000
 38H  N1   C6   C1   115.49  3.000
 38H  C31  N6   N5   107.91  3.000
 38H  N2   C7   S1   117.08  3.000
 38H  N2   C7   N1   126.49  3.000
 38H  S1   C7   N1   116.43  3.000
 38H  C9   C8   N2   113.15  3.000
 38H  N2   C8   O1   123.42  3.000
 38H  C9   C8   O1   123.43  3.000
 38H  C14  C9   C10  120.68  3.000
 38H  C10  C9   C8   118.30  3.000
 38H  C14  C9   C8   120.95  3.000
 38H  H7   C10  C11  119.38  3.000
 38H  H7   C10  C9   120.35  3.000
 38H  C11  C10  C9   120.25  3.000
 38H  H8   C11  C12  120.53  3.000
 38H  H8   C11  C10  120.20  3.000
 38H  C12  C11  C10  119.27  3.000
 38H  H9   C12  C13  118.92  3.000
 38H  H9   C12  C11  119.83  3.000
 38H  C13  C12  C11  121.25  3.000
 38H  C17  C13  C14  120.96  3.000
 38H  C14  C13  C12  119.88  3.000
 38H  C17  C13  C12  119.15  3.000
 38H  C15  C14  C13  120.98  3.000
 38H  C15  C14  C9   120.36  3.000
 38H  C13  C14  C9   118.65  3.000
 38H  H11  C15  H10  106.59  3.000
 38H  H11  C15  C14  109.76  3.000
 38H  H10  C15  C14  109.88  3.000
 38H  H11  C15  N3   110.27  3.000
 38H  H10  C15  N3   108.11  3.000
 38H  C14  C15  N3   112.07  3.000
 38H  H13  C16  H12  107.07  3.000
 38H  H13  C16  C17  109.13  3.000
 38H  H12  C16  C17  110.79  3.000
 38H  H13  C16  N3   110.55  3.000
 38H  H12  C16  N3   110.46  3.000
 38H  C17  C16  N3   108.84  3.000
 38H  H15  C17  H14  106.63  3.000
 38H  H15  C17  C16  109.65  3.000
 38H  H14  C17  C16  109.11  3.000
 38H  H15  C17  C13  109.88  3.000
 38H  H14  C17  C13  109.43  3.000
 38H  C16  C17  C13  111.99  3.000
 38H  N4   C18  N3   124.47  3.000
 38H  N3   C18  S2   121.71  3.000
 38H  N4   C18  S2   113.79  3.000
 38H  C21  C19  C20  125.57  3.000
 38H  C21  C19  N4   115.57  3.000
 38H  C20  C19  N4   118.85  3.000
 38H  C19  C20  O3   116.33  3.000
 38H  C19  C20  O2   116.66  3.000
 38H  O3   C20  O2   127.01  3.000
 38H  C22  C21  C19  132.36  3.000
 38H  C22  C21  S2   118.54  3.000
 38H  C19  C21  S2   109.08  3.000
 38H  H17  C22  H16  107.07  3.000
 38H  H17  C22  C23  109.40  3.000
 38H  H16  C22  C23  109.55  3.000
 38H  H17  C22  C21  108.90  3.000
 38H  H16  C22  C21  109.56  3.000
 38H  C23  C22  C21  112.23  3.000
 38H  H19  C23  H18  107.81  3.000
 38H  H19  C23  C24  109.56  3.000
 38H  H18  C23  C24  110.16  3.000
 38H  H19  C23  C22  109.91  3.000
 38H  H18  C23  C22  108.57  3.000
 38H  C24  C23  C22  110.76  3.000
 38H  H21  C24  H20  107.55  3.000
 38H  H21  C24  C23  110.12  3.000
 38H  H20  C24  C23  110.40  3.000
 38H  H21  C24  O4   110.36  3.000
 38H  H20  C24  O4   110.11  3.000
 38H  C23  C24  O4   108.32  3.000
 38H  C30  C25  C26  119.13  3.000
 38H  C30  C25  O4   116.40  3.000
 38H  C26  C25  O4   124.47  3.000
 38H  H22  C26  C27  118.33  3.000
 38H  H22  C26  C25  121.63  3.000
 38H  C27  C26  C25  120.04  3.000
 38H  H23  C27  C28  120.31  3.000
 38H  H23  C27  C26  119.21  3.000
 38H  C28  C27  C26  120.48  3.000
 38H  C29  C28  C27  119.75  3.000
 38H  C29  C28  N5   120.59  3.000
 38H  C27  C28  N5   119.66  3.000
 38H  H24  C29  C30  119.29  3.000
 38H  H24  C29  C28  120.78  3.000
 38H  C30  C29  C28  119.92  3.000
 38H  H25  C30  C29  119.77  3.000
 38H  H25  C30  C25  119.55  3.000
 38H  C29  C30  C25  120.68  3.000
 38H  H26  C31  C32  129.03  3.000
 38H  H26  C31  N6   120.73  3.000
 38H  C32  C31  N6   110.24  3.000
 38H  C35  C32  C33  115.85  3.000
 38H  C35  C32  C31  104.46  3.000
 38H  C33  C32  C31  139.69  3.000
 38H  H27  C33  N7   117.77  3.000
 38H  H27  C33  C32  122.03  3.000
 38H  N7   C33  C32  120.19  3.000
 38H  H28  C34  N7   115.91  3.000
 38H  H28  C34  N8   116.40  3.000
 38H  N7   C34  N8   127.69  3.000
 38H  N8   C35  C32  124.84  3.000
 38H  C32  C35  N5   106.65  3.000
 38H  N8   C35  N5   128.50  3.000
 38H  C35  N8   C34  113.33  3.000
 38H  C34  N7   C33  118.09  3.000
 38H  H2   N2   C8   116.58  3.000
 38H  H2   N2   C7   116.72  3.000
 38H  C8   N2   C7   126.63  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      0.00   0.0  0
 38H  CONST_90  C8   N2   C7   S1    180.00   0.0  0
 38H  CONST_91  H2   N2   C7   N1    180.00   0.0  0
 38H  CONST_92  C7   N2   C8   O1      0.00   0.0  0
 38H  Var_01    C16  N3   C18  S2    -20.10  30.0  2
 38H  Var_02    C13  C17  C16  N3     48.77  30.0  1
 38H  Var_03    C13  C14  C15  N3    -12.47  30.0  1
 38H  Var_04    C16  C17  C13  C12   161.80  30.0  1
 38H  Var_05    C18  N3   C15  C14  -163.14  30.0  1
 38H  Var_06    C17  C16  N3   C15   -65.18  30.0  1
 38H  Var_07    C14  C9   C8   O1     45.10  30.0  2
 38H  Var_08    N4   C19  C20  O2    171.83  30.0  2
 38H  Var_09    C23  C22  C21  S2    -91.51  30.0  2
 38H  Var_10    C26  C25  O4   C24    -1.82  30.0  2
 38H  Var_11    C24  C23  C22  C21   177.73  30.0  3
 38H  Var_12    H20  C24  O4   C25   -61.98  30.0  3
 38H  Var_13    C22  C23  C24  O4    178.43  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-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

