# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 07:17:10 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(n4c3)c5ccccc5SCCO)n(n1)c6ccc(O)c(Cl)c6
#
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
 YIS  YIS  1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea  ligand  82  48  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YIS
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
 YIS  C1    C   CH3   0  -0.636  -4.4071   4.6127  -2.1957
 YIS  C2    C   CT    0  -0.190  -5.4683   3.5111  -2.1081
 YIS  C3    C   CH3   0  -0.631  -6.7636   4.1035  -1.5362
 YIS  C4    C   CH3   0  -0.638  -5.7436   2.9615  -3.5071
 YIS  C5    C   CR5   0   0.355  -4.9888   2.4274  -1.1789
 YIS  C6    C   CR15  0  -0.546  -4.4675   2.6039   0.1224
 YIS  C7    C   CR5   0   0.645  -4.2186   1.3310   0.5740
 YIS  N8    N   NH1   0  -0.800  -3.7524   0.8389   1.7743
 YIS  C9    C   C     0   0.755  -2.9139   1.5422   2.6141
 YIS  O10   O   O     0  -0.505  -2.5732   2.6883   2.3836
 YIS  N11   N   NH1   0  -0.669  -2.5214   0.8339   3.6971
 YIS  C12   C   CH2   0  -0.382  -1.5340   1.3100   4.6361
 YIS  C13   C   CR6   0   0.125  -0.3485   0.3788   4.7405
 YIS  C14   C   CR16  0  -0.300  -0.1382  -0.3147   5.9278
 YIS  C15   C   CR16  0  -0.246   0.9245  -1.1942   6.0791
 YIS  C16   C   CR16  0  -0.256   1.8087  -1.3810   5.0280
 YIS  C17   C   CR16  0  -0.214   1.6300  -0.6884   3.8396
 YIS  C18   C   CR6   0  -0.185   0.5521   0.1773   3.6871
 YIS  S19   S   S2    0   0.135   0.3227   1.1016   2.1889
 YIS  C20   C   CR6   0  -0.296   1.0153   0.0304   0.9781
 YIS  C21   C   CR16  0  -0.105   0.5029  -1.2925   0.7877
 YIS  C22   C   CR16  0  -0.369   0.9703  -2.0769  -0.2136
 YIS  C23   C   CR56  0   0.487   1.9586  -1.5524  -1.0795
 YIS  N24   N   N     0  -0.345   2.5864  -2.0795  -2.1065
 YIS  N25   N   N     0  -0.294   3.4271  -1.1486  -2.5818
 YIS  C26   C   CR5   0   0.345   3.3294  -0.0598  -1.8658
 YIS  C27   C   CR6   0   0.047   4.0598   1.1896  -2.0724
 YIS  C28   C   CR16  0  -0.282   3.3504   2.3775  -2.2377
 YIS  C29   C   CR16  0  -0.256   4.0088   3.5779  -2.4459
 YIS  C30   C   CR16  0  -0.235   5.3944   3.5874  -2.5075
 YIS  C31   C   CR16  0  -0.248   6.1150   2.4121  -2.3581
 YIS  C32   C   CR6   0  -0.130   5.4628   1.2031  -2.1247
 YIS  S33   S   S2    0   0.049   6.3322  -0.3128  -1.8960
 YIS  C34   C   CH2   0  -0.601   7.9837   0.2460  -1.3893
 YIS  C35   C   CH2   0  -0.136   8.6993  -0.9473  -0.7771
 YIS  O36   O   OH1   0  -0.667  10.0038  -0.5322  -0.4492
 YIS  N37   N   N     0  -0.556   2.4003  -0.2647  -0.8836
 YIS  C38   C   CR16  0   0.049   1.9670   0.5222   0.1480
 YIS  N39   N   NR5   0  -0.457  -4.5642   0.4862  -0.4353
 YIS  N40   N   N     0  -0.315  -5.0542   1.1542  -1.4967
 YIS  C41   C   CR6   0   0.288  -4.5670  -0.9223  -0.4343
 YIS  C42   C   CR16  0  -0.257  -5.6929  -1.6085  -0.8726
 YIS  C43   C   CR16  0  -0.382  -5.7076  -2.9906  -0.8726
 YIS  C44   C   CR6   0   0.417  -4.6146  -3.7192  -0.4102
 YIS  O45   O   OH1   0  -0.605  -4.5834  -5.0551  -0.3625
 YIS  C46   C   CR6   0  -0.132  -3.4931  -3.0151   0.0262
 YIS  CL    CL  CL    0  -0.088  -2.1334  -3.9066   0.6110
 YIS  C48   C   CR16  0  -0.260  -3.4521  -1.6322  -0.0048
 YIS  H11C  H   HCH3  0   0.228  -4.1924   5.0476  -1.2183
 YIS  H12C  H   HCH3  0   0.229  -3.4698   4.2320  -2.6049
 YIS  H13C  H   HCH3  0   0.228  -4.7531   5.4198  -2.8447
 YIS  H31C  H   HCH3  0   0.227  -7.1241   4.9142  -2.1728
 YIS  H32C  H   HCH3  0   0.228  -7.5494   3.3483  -1.4760
 YIS  H33C  H   HCH3  0   0.229  -6.6129   4.5093  -0.5343
 YIS  H41C  H   HCH3  0   0.225  -4.8439   2.5446  -3.9619
 YIS  H42C  H   HCH3  0   0.228  -6.5038   2.1804  -3.4940
 YIS  H43C  H   HCH3  0   0.225  -6.1019   3.7665  -4.1519
 YIS  H6    H   HCR5  0   0.267  -4.3157   3.5256   0.6544
 YIS  H8    H   HNH1  0   0.415  -4.0517  -0.0876   2.0401
 YIS  H11   H   HNH1  0   0.397  -2.8547  -0.1074   3.8310
 YIS  H121  H   HCH2  0   0.276  -1.2255   2.3098   4.3309
 YIS  H122  H   HCH2  0   0.274  -1.9819   1.4148   5.6267
 YIS  H14   H   HCR6  0   0.261  -0.8309  -0.1652   6.7476
 YIS  H15   H   HCR6  0   0.262   1.0588  -1.7270   7.0110
 YIS  H16   H   HCR6  0   0.265   2.6481  -2.0562   5.1298
 YIS  H17   H   HCR6  0   0.270   2.3409  -0.8239   3.0348
 YIS  H21   H   HCR6  0   0.276  -0.2567  -1.6668   1.4609
 YIS  H38   H   HCR6  0   0.334   2.4071   1.5037   0.2456
 YIS  H22   H   HCR6  0   0.290   0.6061  -3.0803  -0.3786
 YIS  H28   H   HCR6  0   0.276   2.2676   2.3597  -2.2163
 YIS  H29   H   HCR6  0   0.267   3.4442   4.4914  -2.5713
 YIS  H30   H   HCR6  0   0.269   5.9257   4.5136  -2.6832
 YIS  H31   H   HCR6  0   0.278   7.1928   2.4509  -2.4265
 YIS  H341  H   HCH2  0   0.279   8.5402   0.6159  -2.2514
 YIS  H342  H   HCH2  0   0.282   7.8862   1.0488  -0.6569
 YIS  H351  H   HCH2  0   0.211   8.1438  -1.2862   0.1054
 YIS  H352  H   HCH2  0   0.210   8.7078  -1.7787  -1.4931
 YIS  H36   H   HOH1  0   0.459  10.4768  -1.2891  -0.0912
 YIS  H42   H   HCR6  0   0.283  -6.5604  -1.0635  -1.2176
 YIS  H48   H   HCR6  0   0.289  -2.5498  -1.1162   0.2955
 YIS  H43   H   HCR6  0   0.292  -6.5896  -3.5138  -1.2217
 YIS  H45   H   HOH1  0   0.486  -5.4120  -5.4245  -0.6903

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
 YIS  C1   C2    single    1.532  0.020  1.532
 YIS  C2   C3    single    1.535  0.020  1.535
 YIS  C2   C4    single    1.528  0.020  1.528
 YIS  C2   C5    single    1.506  0.020  1.506
 YIS  C5   C6    aromatic  1.413  0.020  1.413
 YIS  C5   N40   aromatic  1.314  0.020  1.314
 YIS  C6   C7    aromatic  1.373  0.020  1.373
 YIS  C7   N8    single    1.378  0.020  1.378
 YIS  C7   N39   aromatic  1.361  0.020  1.361
 YIS  N8   C9    single    1.379  0.020  1.379
 YIS  C9   O10   double    1.218  0.020  1.218
 YIS  C9   N11   single    1.352  0.020  1.352
 YIS  N11  C12   single    1.443  0.020  1.443
 YIS  C12  C13   single    1.511  0.020  1.511
 YIS  C13  C14   aromatic  1.391  0.020  1.391
 YIS  C13  C18   aromatic  1.401  0.020  1.401
 YIS  C14  C15   aromatic  1.388  0.020  1.388
 YIS  C15  C16   aromatic  1.386  0.020  1.386
 YIS  C16  C17   aromatic  1.387  0.020  1.387
 YIS  C17  C18   aromatic  1.391  0.020  1.391
 YIS  C18  S19   single    1.775  0.020  1.775
 YIS  S19  C20   single    1.759  0.020  1.759
 YIS  C20  C21   aromatic  1.431  0.020  1.431
 YIS  C20  C38   aromatic  1.355  0.020  1.355
 YIS  C21  C22   aromatic  1.355  0.020  1.355
 YIS  C22  C23   aromatic  1.415  0.020  1.415
 YIS  C23  N24   aromatic  1.314  0.020  1.314
 YIS  C23  N37   aromatic  1.375  0.020  1.375
 YIS  N24  N25   aromatic  1.341  0.020  1.341
 YIS  N25  C26   aromatic  1.307  0.020  1.307
 YIS  C26  C27   single    1.462  0.020  1.462
 YIS  C26  N37   aromatic  1.367  0.020  1.367
 YIS  C27  C28   aromatic  1.393  0.020  1.393
 YIS  C27  C32   aromatic  1.404  0.020  1.404
 YIS  C28  C29   aromatic  1.385  0.020  1.385
 YIS  C29  C30   aromatic  1.387  0.020  1.387
 YIS  C30  C31   aromatic  1.387  0.020  1.387
 YIS  C31  C32   aromatic  1.393  0.020  1.393
 YIS  C32  S33   single    1.762  0.020  1.762
 YIS  S33  C34   single    1.816  0.020  1.816
 YIS  C34  C35   single    1.520  0.020  1.520
 YIS  C35  O36   single    1.408  0.020  1.408
 YIS  N37  C38   aromatic  1.368  0.020  1.368
 YIS  N39  N40   aromatic  1.346  0.020  1.346
 YIS  N39  C41   single    1.408  0.020  1.408
 YIS  C41  C42   aromatic  1.389  0.020  1.389
 YIS  C41  C48   aromatic  1.390  0.020  1.390
 YIS  C42  C43   aromatic  1.382  0.020  1.382
 YIS  C43  C44   aromatic  1.393  0.020  1.393
 YIS  C44  O45   single    1.337  0.020  1.337
 YIS  C44  C46   aromatic  1.394  0.020  1.394
 YIS  C46  CL    single    1.728  0.020  1.728
 YIS  C46  C48   aromatic  1.384  0.020  1.384
 YIS  C1   H11C  single    0.970  0.020  1.090
 YIS  C1   H12C  single    0.970  0.020  1.090
 YIS  C1   H13C  single    0.970  0.020  1.090
 YIS  C3   H31C  single    0.970  0.020  1.090
 YIS  C3   H32C  single    0.970  0.020  1.090
 YIS  C3   H33C  single    0.970  0.020  1.090
 YIS  C4   H41C  single    0.970  0.020  1.090
 YIS  C4   H42C  single    0.970  0.020  1.090
 YIS  C4   H43C  single    0.970  0.020  1.090
 YIS  C6   H6    single    0.930  0.020  1.080
 YIS  N8   H8    single    0.860  0.020  1.020
 YIS  N11  H11   single    0.860  0.020  1.020
 YIS  C12  H121  single    0.970  0.020  1.090
 YIS  C12  H122  single    0.970  0.020  1.090
 YIS  C14  H14   single    0.930  0.020  1.080
 YIS  C15  H15   single    0.930  0.020  1.080
 YIS  C16  H16   single    0.930  0.020  1.080
 YIS  C17  H17   single    0.930  0.020  1.080
 YIS  C21  H21   single    0.930  0.020  1.080
 YIS  C38  H38   single    0.930  0.020  1.080
 YIS  C22  H22   single    0.930  0.020  1.080
 YIS  C28  H28   single    0.930  0.020  1.080
 YIS  C29  H29   single    0.930  0.020  1.080
 YIS  C30  H30   single    0.930  0.020  1.080
 YIS  C31  H31   single    0.930  0.020  1.080
 YIS  C34  H341  single    0.970  0.020  1.090
 YIS  C34  H342  single    0.970  0.020  1.090
 YIS  C35  H351  single    0.970  0.020  1.090
 YIS  C35  H352  single    0.970  0.020  1.090
 YIS  O36  H36   single    0.850  0.020  0.980
 YIS  C42  H42   single    0.930  0.020  1.080
 YIS  C48  H48   single    0.930  0.020  1.080
 YIS  C43  H43   single    0.930  0.020  1.080
 YIS  O45  H45   single    0.850  0.020  0.980

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
 YIS  H13C  C1   H12C  107.89  3.000
 YIS  H13C  C1   H11C  107.47  3.000
 YIS  H12C  C1   H11C  107.81  3.000
 YIS  H13C  C1   C2    110.24  3.000
 YIS  H12C  C1   C2    111.44  3.000
 YIS  H11C  C1   C2    111.82  3.000
 YIS  C5    C2   C4    111.31  3.000
 YIS  C5    C2   C3    108.45  3.000
 YIS  C4    C2   C3    109.14  3.000
 YIS  C5    C2   C1    109.40  3.000
 YIS  C4    C2   C1    109.34  3.000
 YIS  C3    C2   C1    109.17  3.000
 YIS  H33C  C3   H32C  107.82  3.000
 YIS  H33C  C3   H31C  107.73  3.000
 YIS  H32C  C3   H31C  107.95  3.000
 YIS  H33C  C3   C2    111.66  3.000
 YIS  H32C  C3   C2    111.17  3.000
 YIS  H31C  C3   C2    110.36  3.000
 YIS  H43C  C4   H42C  107.85  3.000
 YIS  H43C  C4   H41C  107.83  3.000
 YIS  H42C  C4   H41C  107.84  3.000
 YIS  H43C  C4   C2    109.55  3.000
 YIS  H42C  C4   C2    111.86  3.000
 YIS  H41C  C4   C2    111.75  3.000
 YIS  N40   C5   C6    111.23  3.000
 YIS  N40   C5   C2    122.16  3.000
 YIS  C6    C5   C2    126.57  3.000
 YIS  H6    C6   C7    127.33  3.000
 YIS  H6    C6   C5    127.95  3.000
 YIS  C7    C6   C5    104.71  3.000
 YIS  N39   C7   N8    120.67  3.000
 YIS  N39   C7   C6    106.59  3.000
 YIS  N8    C7   C6    132.72  3.000
 YIS  H8    N8   C9    119.20  3.000
 YIS  H8    N8   C7    117.18  3.000
 YIS  C9    N8   C7    123.62  3.000
 YIS  N11   C9   O10   124.29  3.000
 YIS  N11   C9   N8    113.39  3.000
 YIS  O10   C9   N8    122.32  3.000
 YIS  H11   N11  C12   116.62  3.000
 YIS  H11   N11  C9    119.99  3.000
 YIS  C12   N11  C9    123.15  3.000
 YIS  H122  C12  H121  106.38  3.000
 YIS  H122  C12  C13   108.55  3.000
 YIS  H121  C12  C13   111.26  3.000
 YIS  H122  C12  N11   109.95  3.000
 YIS  H121  C12  N11   108.30  3.000
 YIS  C13   C12  N11   112.23  3.000
 YIS  C18   C13  C14   118.23  3.000
 YIS  C18   C13  C12   122.77  3.000
 YIS  C14   C13  C12   119.00  3.000
 YIS  H14   C14  C15   119.64  3.000
 YIS  H14   C14  C13   118.71  3.000
 YIS  C15   C14  C13   121.66  3.000
 YIS  H15   C15  C16   120.50  3.000
 YIS  H15   C15  C14   120.07  3.000
 YIS  C16   C15  C14   119.42  3.000
 YIS  H16   C16  C17   119.48  3.000
 YIS  H16   C16  C15   120.50  3.000
 YIS  C17   C16  C15   120.01  3.000
 YIS  H17   C17  C18   120.36  3.000
 YIS  H17   C17  C16   119.34  3.000
 YIS  C18   C17  C16   120.31  3.000
 YIS  S19   C18  C17   121.12  3.000
 YIS  S19   C18  C13   118.47  3.000
 YIS  C17   C18  C13   120.36  3.000
 YIS  C20   S19  C18   102.30  3.000
 YIS  C38   C20  C21   120.35  3.000
 YIS  C38   C20  S19   118.51  3.000
 YIS  C21   C20  S19   120.90  3.000
 YIS  H21   C21  C22   120.11  3.000
 YIS  H21   C21  C20   119.23  3.000
 YIS  C22   C21  C20   120.65  3.000
 YIS  H22   C22  C23   119.10  3.000
 YIS  H22   C22  C21   122.30  3.000
 YIS  C23   C22  C21   118.60  3.000
 YIS  N37   C23  N24   109.48  3.000
 YIS  N37   C23  C22   118.96  3.000
 YIS  N24   C23  C22   131.56  3.000
 YIS  N25   N24  C23   107.34  3.000
 YIS  C26   N25  N24   109.70  3.000
 YIS  N37   C26  C27   124.68  3.000
 YIS  N37   C26  N25   108.63  3.000
 YIS  C27   C26  N25   126.67  3.000
 YIS  C32   C27  C28   119.75  3.000
 YIS  C32   C27  C26   120.85  3.000
 YIS  C28   C27  C26   119.40  3.000
 YIS  H28   C28  C29   119.50  3.000
 YIS  H28   C28  C27   119.51  3.000
 YIS  C29   C28  C27   120.98  3.000
 YIS  H29   C29  C30   120.71  3.000
 YIS  H29   C29  C28   120.10  3.000
 YIS  C30   C29  C28   119.18  3.000
 YIS  H30   C30  C31   119.20  3.000
 YIS  H30   C30  C29   120.24  3.000
 YIS  C31   C30  C29   120.56  3.000
 YIS  H31   C31  C32   120.57  3.000
 YIS  H31   C31  C30   118.75  3.000
 YIS  C32   C31  C30   120.68  3.000
 YIS  S33   C32  C31   122.49  3.000
 YIS  S33   C32  C27   118.68  3.000
 YIS  C31   C32  C27   118.83  3.000
 YIS  C34   S33  C32   102.72  3.000
 YIS  H342  C34  H341  109.07  3.000
 YIS  H342  C34  C35   110.45  3.000
 YIS  H341  C34  C35   110.14  3.000
 YIS  H342  C34  S33   109.42  3.000
 YIS  H341  C34  S33   110.36  3.000
 YIS  C35   C34  S33   107.40  3.000
 YIS  H352  C35  H351  107.15  3.000
 YIS  H352  C35  O36   111.61  3.000
 YIS  H351  C35  O36   111.91  3.000
 YIS  H352  C35  C34   109.61  3.000
 YIS  H351  C35  C34   109.16  3.000
 YIS  O36   C35  C34   107.38  3.000
 YIS  H36   O36  C35   108.08  3.000
 YIS  C38   N37  C26   132.12  3.000
 YIS  C38   N37  C23   122.98  3.000
 YIS  C26   N37  C23   104.84  3.000
 YIS  H38   C38  N37   117.51  3.000
 YIS  H38   C38  C20   124.09  3.000
 YIS  N37   C38  C20   118.40  3.000
 YIS  C41   N39  N40   119.74  3.000
 YIS  C41   N39  C7    128.37  3.000
 YIS  N40   N39  C7    111.66  3.000
 YIS  N39   N40  C5    105.78  3.000
 YIS  C48   C41  C42   119.69  3.000
 YIS  C48   C41  N39   120.63  3.000
 YIS  C42   C41  N39   119.68  3.000
 YIS  H42   C42  C43   119.71  3.000
 YIS  H42   C42  C41   120.13  3.000
 YIS  C43   C42  C41   120.16  3.000
 YIS  H43   C43  C44   119.56  3.000
 YIS  H43   C43  C42   119.45  3.000
 YIS  C44   C43  C42   120.98  3.000
 YIS  C46   C44  O45   118.33  3.000
 YIS  C46   C44  C43   118.10  3.000
 YIS  O45   C44  C43   123.56  3.000
 YIS  H45   O45  C44   110.52  3.000
 YIS  C48   C46  CL    119.99  3.000
 YIS  C48   C46  C44   121.43  3.000
 YIS  CL    C46  C44   118.58  3.000
 YIS  H48   C48  C46   119.67  3.000
 YIS  H48   C48  C41   120.74  3.000
 YIS  C46   C48  C41   119.58  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
 YIS  CONST_01  N39   C7   C6   C5      0.00   0.0  0
 YIS  CONST_02  C7    N39  N40  C5      0.00   0.0  0
 YIS  CONST_03  C41   N39  N40  C5    180.00   0.0  0
 YIS  CONST_04  N39   N40  C5   C6      0.00   0.0  0
 YIS  CONST_05  N40   N39  C7   C6      0.00   0.0  0
 YIS  CONST_06  C41   N39  C7   C6    180.00   0.0  0
 YIS  CONST_07  N40   C5   C6   C7      0.00   0.0  0
 YIS  CONST_10  C16   C15  C14  C13     0.00   0.0  0
 YIS  CONST_11  C16   C17  C18  C13     0.00   0.0  0
 YIS  CONST_12  C17   C18  C13  C14     0.00   0.0  0
 YIS  CONST_13  C17   C16  C15  C14     0.00   0.0  0
 YIS  CONST_14  C18   C13  C14  C15     0.00   0.0  0
 YIS  CONST_15  C18   C17  C16  C15     0.00   0.0  0
 YIS  CONST_16  C23   C22  C21  C20     0.00   0.0  0
 YIS  CONST_17  C23   N37  C38  C20     0.00   0.0  0
 YIS  CONST_18  C26   N37  C38  C20   180.00   0.0  0
 YIS  CONST_19  N37   C38  C20  C21     0.00   0.0  0
 YIS  CONST_20  N24   C23  C22  C21   180.00   0.0  0
 YIS  CONST_21  N37   C23  C22  C21     0.00   0.0  0
 YIS  CONST_22  C38   C20  C21  C22     0.00   0.0  0
 YIS  CONST_23  N25   N24  C23  C22   180.00   0.0  0
 YIS  CONST_24  C26   N37  C23  C22   180.00   0.0  0
 YIS  CONST_25  C38   N37  C23  C22     0.00   0.0  0
 YIS  CONST_26  C26   N25  N24  C23     0.00   0.0  0
 YIS  CONST_27  N25   C26  N37  C23     0.00   0.0  0
 YIS  CONST_28  C27   C26  N37  C23   180.00   0.0  0
 YIS  CONST_29  C26   N37  C23  N24     0.00   0.0  0
 YIS  CONST_30  C38   N37  C23  N24   180.00   0.0  0
 YIS  CONST_31  C27   C26  N25  N24   180.00   0.0  0
 YIS  CONST_32  N37   C26  N25  N24     0.00   0.0  0
 YIS  CONST_33  N37   C23  N24  N25     0.00   0.0  0
 YIS  CONST_36  C38   N37  C26  N25   180.00   0.0  0
 YIS  CONST_37  C29   C28  C27  C26   180.00   0.0  0
 YIS  CONST_38  C31   C32  C27  C26   180.00   0.0  0
 YIS  CONST_39  C38   N37  C26  C27     0.00   0.0  0
 YIS  CONST_40  C30   C29  C28  C27     0.00   0.0  0
 YIS  CONST_41  C30   C31  C32  C27     0.00   0.0  0
 YIS  CONST_43  C31   C32  C27  C28     0.00   0.0  0
 YIS  CONST_44  C31   C30  C29  C28     0.00   0.0  0
 YIS  CONST_45  C32   C27  C28  C29     0.00   0.0  0
 YIS  CONST_46  C32   C31  C30  C29     0.00   0.0  0
 YIS  CONST_48  C43   C42  C41  N39   180.00   0.0  0
 YIS  CONST_49  C46   C48  C41  N39   180.00   0.0  0
 YIS  CONST_52  C44   C43  C42  C41     0.00   0.0  0
 YIS  CONST_53  C44   C46  C48  C41     0.00   0.0  0
 YIS  CONST_54  C46   C48  C41  C42     0.00   0.0  0
 YIS  CONST_55  C46   C44  C43  C42     0.00   0.0  0
 YIS  CONST_56  C48   C41  C42  C43     0.00   0.0  0
 YIS  CONST_57  C48   C46  C44  C43     0.00   0.0  0
 YIS  CONST_58  C7    C6   C5   C2    180.00   0.0  0
 YIS  CONST_59  N39   N40  C5   C2    180.00   0.0  0
 YIS  CONST_60  N8    C7   C6   C5    180.00   0.0  0
 YIS  CONST_61  N40   N39  C7   N8    180.00   0.0  0
 YIS  CONST_62  C41   N39  C7   N8      0.00   0.0  0
 YIS  CONST_63  C15   C14  C13  C12   180.00   0.0  0
 YIS  CONST_64  C17   C18  C13  C12   180.00   0.0  0
 YIS  CONST_65  S19   C18  C13  C14   180.00   0.0  0
 YIS  CONST_66  S19   C18  C17  C16   180.00   0.0  0
 YIS  CONST_67  C22   C21  C20  S19   180.00   0.0  0
 YIS  CONST_68  N37   C38  C20  S19   180.00   0.0  0
 YIS  CONST_69  S33   C32  C27  C26     0.00   0.0  0
 YIS  CONST_70  S33   C32  C27  C28   180.00   0.0  0
 YIS  CONST_71  S33   C32  C31  C30   180.00   0.0  0
 YIS  CONST_72  CL    C46  C48  C41   180.00   0.0  0
 YIS  CONST_73  O45   C44  C43  C42   180.00   0.0  0
 YIS  CONST_74  CL    C46  C44  C43   180.00   0.0  0
 YIS  CONST_75  C48   C46  C44  O45   180.00   0.0  0
 YIS  CONST_76  H15   C15  C14  C13   180.00   0.0  0
 YIS  CONST_77  H17   C17  C18  C13   180.00   0.0  0
 YIS  CONST_78  H16   C16  C15  C14   180.00   0.0  0
 YIS  CONST_79  H14   C14  C15  C16   180.00   0.0  0
 YIS  CONST_80  H22   C22  C21  C20   180.00   0.0  0
 YIS  CONST_81  H38   C38  C20  C21   180.00   0.0  0
 YIS  CONST_82  H21   C21  C22  C23   180.00   0.0  0
 YIS  CONST_83  H28   C28  C27  C26     0.00   0.0  0
 YIS  CONST_84  H29   C29  C28  C27   180.00   0.0  0
 YIS  CONST_85  H31   C31  C32  C27   180.00   0.0  0
 YIS  CONST_86  H30   C30  C29  C28   180.00   0.0  0
 YIS  CONST_87  H6    C6   C7   N39   180.00   0.0  0
 YIS  CONST_88  H42   C42  C41  N39     0.00   0.0  0
 YIS  CONST_89  H48   C48  C41  N39     0.00   0.0  0
 YIS  CONST_90  H43   C43  C42  C41   180.00   0.0  0
 YIS  CONST_94  O10   C9   N8   C7      0.00   0.0  0
 YIS  CONST_95  N11   C9   N8   C7    180.00   0.0  0
 YIS  CONST_96  C12   N11  C9   O10     0.00   0.0  0
 YIS  CONST_97  C12   N11  C9   N8    180.00   0.0  0
 YIS  CONST_98  H11   N11  C9   O10   180.00   0.0  0
 YIS  Var_01    C21   C20  S19  C18    58.99  30.0  2
 YIS  Var_02    C6    C5   C2   C1     49.62  30.0  2
 YIS  Var_03    C14   C13  C12  N11  -112.58  30.0  2
 YIS  Var_04    C13   C12  N11  C9   -120.98  30.0  3
 YIS  Var_05    C35   C34  S33  C32   163.79  30.0  3
 YIS  Var_06    H11C  C1   C2   C5    -58.92  30.0  3
 YIS  Var_07    H31C  C3   C2   C5    178.38  30.0  3
 YIS  Var_08    H41C  C4   C2   C5    -61.34  30.0  3
 YIS  Var_09    O36   C35  C34  S33   176.95  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
 YIS  plan-1  C2   0.020
 YIS  plan-1  C5   0.020
 YIS  plan-1  C6   0.020
 YIS  plan-1  C7   0.020
 YIS  plan-1  N8   0.020
 YIS  plan-1  N39  0.020
 YIS  plan-1  N40  0.020
 YIS  plan-1  C41  0.020
 YIS  plan-1  H6   0.020
 YIS  plan-2  C12  0.020
 YIS  plan-2  C13  0.020
 YIS  plan-2  C14  0.020
 YIS  plan-2  C15  0.020
 YIS  plan-2  C16  0.020
 YIS  plan-2  C17  0.020
 YIS  plan-2  C18  0.020
 YIS  plan-2  S19  0.020
 YIS  plan-2  H14  0.020
 YIS  plan-2  H15  0.020
 YIS  plan-2  H16  0.020
 YIS  plan-2  H17  0.020
 YIS  plan-3  C26  0.020
 YIS  plan-3  C27  0.020
 YIS  plan-3  C28  0.020
 YIS  plan-3  C29  0.020
 YIS  plan-3  C30  0.020
 YIS  plan-3  C31  0.020
 YIS  plan-3  C32  0.020
 YIS  plan-3  S33  0.020
 YIS  plan-3  H28  0.020
 YIS  plan-3  H29  0.020
 YIS  plan-3  H30  0.020
 YIS  plan-3  H31  0.020
 YIS  plan-4  N39  0.020
 YIS  plan-4  C41  0.020
 YIS  plan-4  C42  0.020
 YIS  plan-4  C43  0.020
 YIS  plan-4  C44  0.020
 YIS  plan-4  O45  0.020
 YIS  plan-4  C46  0.020
 YIS  plan-4  CL   0.020
 YIS  plan-4  C48  0.020
 YIS  plan-4  H42  0.020
 YIS  plan-4  H48  0.020
 YIS  plan-4  H43  0.020
 YIS  plan-5  S19  0.020
 YIS  plan-5  C20  0.020
 YIS  plan-5  C21  0.020
 YIS  plan-5  C22  0.020
 YIS  plan-5  C23  0.020
 YIS  plan-5  N24  0.020
 YIS  plan-5  N25  0.020
 YIS  plan-5  C26  0.020
 YIS  plan-5  C27  0.020
 YIS  plan-5  N37  0.020
 YIS  plan-5  C38  0.020
 YIS  plan-5  H21  0.020
 YIS  plan-5  H38  0.020
 YIS  plan-5  H22  0.020
 YIS  plan-6  C7   0.020
 YIS  plan-6  N8   0.020
 YIS  plan-6  C9   0.020
 YIS  plan-6  O10  0.020
 YIS  plan-6  N11  0.020
 YIS  plan-6  C12  0.020
 YIS  plan-6  H8   0.020
 YIS  plan-6  H11  0.020

