# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 13:10:11 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
#
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
 8US  8US  N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide  ligand  43  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8US
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
 8US  C7   C  CR6   0   0.051  -2.1688  -1.0495   0.1155
 8US  C6   C  CR66  0   0.256  -1.8140   1.6167   0.9307
 8US  C1   C  CR15  0  -0.304   2.2395  -2.0579   0.7996
 8US  C5   C  CR66  0  -0.163  -2.3995   1.3119  -0.3122
 8US  C4   C  CR16  0  -0.494  -1.4282   0.5651   1.7753
 8US  C3   C  CR16  0  -0.277  -2.5771  -0.0178  -0.7000
 8US  C2   C  CR15  0  -0.121   1.2130  -2.8771   0.3194
 8US  C8   C  CR6   0   0.603  -1.6003  -0.7240   1.3564
 8US  C9   C  CR5   0   0.168   2.2575  -0.8125   0.1771
 8US  C10  C  CR5   0  -0.474   0.4765  -2.2969  -0.6808
 8US  C11  C  CR16  0  -0.447  -1.6315   2.9859   1.3021
 8US  C12  C  CR16  0   0.045  -2.0243   3.9477   0.4466
 8US  C13  C  CR6   0   0.541  -2.8278   2.3776  -1.2195
 8US  C14  C  CH2   0  -0.514   4.4657   1.6652   1.5737
 8US  C15  C  CH2   0  -0.267   4.1041   0.1909   1.4369
 8US  C16  C  CH2   0  -0.291   2.9772   1.4967  -0.2664
 8US  C17  C  CR15  0  -0.006   4.2407   2.2218   0.1699
 8US  N18  N  NR16  0  -0.681  -2.5934   3.6447  -0.7557
 8US  N19  N  NR5   0  -0.496   3.0823   0.2106   0.4002
 8US  N20  N  NC1   0  -0.772  -2.2433  -2.3902  -0.3228
 8US  O21  O  O     0  -0.474  -3.3532   2.1880  -2.3081
 8US  O22  O  OS    0  -0.651  -1.2022  -2.1306  -2.5930
 8US  O23  O  OS    0  -0.650  -1.0313  -4.3177  -1.3336
 8US  O24  O  OH1   0  -0.668   5.2721   1.8473  -0.7164
 8US  F25  F  F     0  -0.298  -1.2182  -1.7272   2.1509
 8US  S26  S  S2    0   0.235   1.0156  -0.6825  -1.0253
 8US  S27  S  S     0   1.350  -0.9958  -2.8664  -1.3571
 8US  H2   H  HCR6  0   0.287  -0.9837   0.7704   2.7407
 8US  H3   H  HCR6  0   0.281  -3.0313  -0.2464  -1.6540
 8US  H4   H  HCR5  0   0.290   1.0173  -3.8713   0.6972
 8US  H5   H  HCR6  0   0.275  -1.1862   3.2488   2.2501
 8US  H6   H  HCR6  0   0.312  -1.9161   5.0011   0.6567
 8US  H7   H  HCH2  0   0.253   3.7849   2.1543   2.2731
 8US  H8   H  HCH2  0   0.268   5.4818   1.8216   1.9374
 8US  H9   H  HCH2  0   0.248   4.9574  -0.4188   1.1271
 8US  H10  H  HCH2  0   0.255   3.7116  -0.2269   2.3658
 8US  H11  H  HCH2  0   0.253   2.0828   2.0391   0.0609
 8US  H12  H  HCH2  0   0.265   2.9270   1.3875  -1.3540
 8US  H13  H  HCR5  0   0.244   4.0889   3.3063   0.1762
 8US  H14  H  HNR6  0   0.424  -2.8697   4.4069  -1.3593
 8US  H15  H  HNC1  0   0.414  -2.3650  -3.0715   0.4201
 8US  H16  H  HOH1  0   0.454   6.0978   2.2216  -0.3931
 8US  H1   H  HCR5  0   0.278   2.9428  -2.3528   1.5639

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
 8US  C12  N18  single    1.364  0.020  1.364
 8US  C12  C11  double    1.346  0.020  1.346
 8US  N18  C13  single    1.369  0.020  1.369
 8US  C11  C6   single    1.430  0.020  1.430
 8US  O21  C13  double    1.224  0.020  1.224
 8US  C13  C5   single    1.464  0.020  1.464
 8US  C6   C5   aromatic  1.407  0.020  1.407
 8US  C6   C4   aromatic  1.403  0.020  1.403
 8US  C5   C3   aromatic  1.396  0.020  1.396
 8US  C4   C8   aromatic  1.366  0.020  1.366
 8US  C3   C7   aromatic  1.377  0.020  1.377
 8US  C8   C7   aromatic  1.403  0.020  1.403
 8US  C8   F25  single    1.336  0.020  1.336
 8US  C7   N20  single    1.412  0.020  1.412
 8US  O22  S27  double    1.453  0.020  1.453
 8US  N20  S27  single    1.689  0.020  1.689
 8US  C2   C10  aromatic  1.371  0.020  1.371
 8US  C2   C1   aromatic  1.398  0.020  1.398
 8US  S27  C10  single    1.717  0.020  1.717
 8US  S27  O23  double    1.452  0.020  1.452
 8US  C10  S26  aromatic  1.736  0.020  1.736
 8US  C1   C9   aromatic  1.392  0.020  1.392
 8US  C9   S26  aromatic  1.733  0.020  1.733
 8US  C9   N19  single    1.333  0.020  1.333
 8US  C15  N19  single    1.456  0.020  1.456
 8US  C15  C14  single    1.524  0.020  1.524
 8US  N19  C16  single    1.452  0.020  1.452
 8US  C14  C17  single    1.527  0.020  1.527
 8US  C16  C17  single    1.521  0.020  1.521
 8US  C17  O24  single    1.411  0.020  1.411
 8US  C1   H1   single    0.930  0.020  1.080
 8US  C4   H2   single    0.930  0.020  1.080
 8US  C3   H3   single    0.930  0.020  1.080
 8US  C2   H4   single    0.930  0.020  1.080
 8US  C11  H5   single    0.930  0.020  1.080
 8US  C12  H6   single    0.930  0.020  1.080
 8US  C14  H7   single    0.970  0.020  1.090
 8US  C14  H8   single    0.970  0.020  1.090
 8US  C15  H9   single    0.970  0.020  1.090
 8US  C15  H10  single    0.970  0.020  1.090
 8US  C16  H11  single    0.970  0.020  1.090
 8US  C16  H12  single    0.970  0.020  1.090
 8US  C17  H13  single    0.970  0.020  1.090
 8US  N18  H14  single    0.860  0.020  1.020
 8US  N20  H15  single    0.890  0.020  1.040
 8US  O24  H16  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
 8US  N20  C7   C8   121.06  3.000
 8US  N20  C7   C3   120.78  3.000
 8US  C8   C7   C3   118.03  3.000
 8US  C11  C6   C4   121.75  3.000
 8US  C4   C6   C5   118.93  3.000
 8US  C11  C6   C5   119.33  3.000
 8US  H1   C1   C9   123.53  3.000
 8US  H1   C1   C2   124.14  3.000
 8US  C9   C1   C2   112.33  3.000
 8US  C13  C5   C3   118.94  3.000
 8US  C3   C5   C6   120.30  3.000
 8US  C13  C5   C6   120.76  3.000
 8US  H2   C4   C8   120.27  3.000
 8US  H2   C4   C6   120.51  3.000
 8US  C8   C4   C6   119.21  3.000
 8US  H3   C3   C5   119.99  3.000
 8US  H3   C3   C7   119.26  3.000
 8US  C5   C3   C7   120.75  3.000
 8US  H4   C2   C10  123.15  3.000
 8US  H4   C2   C1   123.47  3.000
 8US  C10  C2   C1   113.38  3.000
 8US  F25  C8   C4   119.36  3.000
 8US  F25  C8   C7   117.89  3.000
 8US  C4   C8   C7   122.75  3.000
 8US  S26  C9   N19  120.12  3.000
 8US  N19  C9   C1   128.29  3.000
 8US  S26  C9   C1   111.59  3.000
 8US  S27  C10  S26  119.76  3.000
 8US  S26  C10  C2   111.80  3.000
 8US  S27  C10  C2   127.41  3.000
 8US  H5   C11  C12  120.30  3.000
 8US  H5   C11  C6   120.90  3.000
 8US  C12  C11  C6   118.80  3.000
 8US  H6   C12  N18  115.46  3.000
 8US  H6   C12  C11  122.98  3.000
 8US  N18  C12  C11  121.55  3.000
 8US  O21  C13  N18  121.21  3.000
 8US  O21  C13  C5   124.36  3.000
 8US  N18  C13  C5   114.43  3.000
 8US  H8   C14  H7   107.65  3.000
 8US  H8   C14  C17  113.06  3.000
 8US  H7   C14  C17  109.50  3.000
 8US  H8   C14  C15  112.94  3.000
 8US  H7   C14  C15  110.05  3.000
 8US  C17  C14  C15  103.60  3.000
 8US  H10  C15  H9   107.95  3.000
 8US  H10  C15  N19  111.03  3.000
 8US  H9   C15  N19  110.70  3.000
 8US  H10  C15  C14  112.28  3.000
 8US  H9   C15  C14  112.31  3.000
 8US  N19  C15  C14  102.56  3.000
 8US  H12  C16  H11  107.99  3.000
 8US  H12  C16  N19  111.79  3.000
 8US  H11  C16  N19  111.11  3.000
 8US  H12  C16  C17  111.77  3.000
 8US  H11  C16  C17  110.88  3.000
 8US  N19  C16  C17  103.32  3.000
 8US  H13  C17  O24  111.58  3.000
 8US  H13  C17  C16  111.01  3.000
 8US  O24  C17  C16  107.50  3.000
 8US  H13  C17  C14  112.10  3.000
 8US  O24  C17  C14  111.91  3.000
 8US  C16  C17  C14  102.27  3.000
 8US  H14  N18  C13  116.66  3.000
 8US  H14  N18  C12  118.22  3.000
 8US  C13  N18  C12  125.12  3.000
 8US  C16  N19  C15  112.93  3.000
 8US  C16  N19  C9   123.92  3.000
 8US  C15  N19  C9   122.90  3.000
 8US  H15  N20  S27  110.33  3.000
 8US  H15  N20  C7   114.59  3.000
 8US  S27  N20  C7   114.76  3.000
 8US  H16  O24  C17  108.24  3.000
 8US  C10  S26  C9    90.87  3.000
 8US  O23  S27  O22  121.09  3.000
 8US  O23  S27  N20  104.71  3.000
 8US  O22  S27  N20  105.86  3.000
 8US  O23  S27  C10  110.24  3.000
 8US  N20  S27  C10  107.37  3.000
 8US  O22  S27  C10  106.79  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
 8US  CONST_01  C6   C5   C3   C7      0.00   0.0  0
 8US  CONST_02  C6   C4   C8   C7      0.00   0.0  0
 8US  CONST_03  S26  C10  C2   C1      0.00   0.0  0
 8US  CONST_04  C10  S26  C9   C1      0.00   0.0  0
 8US  CONST_05  C8   C4   C6   C5      0.00   0.0  0
 8US  CONST_06  C8   C7   C3   C5      0.00   0.0  0
 8US  CONST_07  C3   C5   C6   C4      0.00   0.0  0
 8US  CONST_08  C3   C7   C8   C4      0.00   0.0  0
 8US  CONST_09  C9   S26  C10  C2      0.00   0.0  0
 8US  CONST_10  S26  C9   C1   C2      0.00   0.0  0
 8US  CONST_11  C10  C2   C1   C9      0.00   0.0  0
 8US  CONST_12  N19  C9   C1   C2    180.00   0.0  0
 8US  CONST_13  N19  C9   S26  C10   180.00   0.0  0
 8US  CONST_14  C12  N18  C13  C5      0.00   0.0  0
 8US  CONST_15  F25  C8   C4   C6    180.00   0.0  0
 8US  CONST_16  S27  C10  C2   C1    180.00   0.0  0
 8US  CONST_17  N20  C7   C3   C5    180.00   0.0  0
 8US  CONST_18  N20  C7   C8   C4    180.00   0.0  0
 8US  CONST_19  F25  C8   C7   C3    180.00   0.0  0
 8US  CONST_20  S27  C10  S26  C9    180.00   0.0  0
 8US  CONST_21  O21  C13  N18  C12   180.00   0.0  0
 8US  CONST_22  H2   C4   C8   C7    180.00   0.0  0
 8US  CONST_23  H3   C3   C5   C6    180.00   0.0  0
 8US  CONST_24  H4   C2   C1   C9    180.00   0.0  0
 8US  CONST_25  H1   C1   C2   C10   180.00   0.0  0
 8US  CONST_26  H14  N18  C13  C5    180.00   0.0  0
 8US  Var_01    C15  N19  C9   C1     -3.25  30.0  2
 8US  Var_02    C14  C15  N19  C9   -163.59  30.0  1
 8US  Var_03    C17  C16  N19  C9   -171.95  30.0  1
 8US  Var_04    N19  C15  C14  C17   -30.88  30.0  1
 8US  Var_05    C10  S27  N20  C7     45.53  30.0  3
 8US  Var_06    O22  S27  C10  C2   -165.33  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
 8US  chir_01  C17  C14  C16  O24  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
 8US  plan-1  C1   0.020
 8US  plan-1  C2   0.020
 8US  plan-1  C9   0.020
 8US  plan-1  C10  0.020
 8US  plan-1  N19  0.020
 8US  plan-1  S26  0.020
 8US  plan-1  S27  0.020
 8US  plan-1  H4   0.020
 8US  plan-1  H1   0.020
 8US  plan-2  C7   0.020
 8US  plan-2  C6   0.020
 8US  plan-2  C5   0.020
 8US  plan-2  C4   0.020
 8US  plan-2  C3   0.020
 8US  plan-2  C8   0.020
 8US  plan-2  C11  0.020
 8US  plan-2  C12  0.020
 8US  plan-2  C13  0.020
 8US  plan-2  N18  0.020
 8US  plan-2  N20  0.020
 8US  plan-2  O21  0.020
 8US  plan-2  F25  0.020
 8US  plan-2  H2   0.020
 8US  plan-2  H3   0.020
 8US  plan-2  H5   0.020
 8US  plan-2  H6   0.020
 8US  plan-2  H14  0.020
 8US  plan-3  C7   0.020
 8US  plan-3  N20  0.020
 8US  plan-3  S27  0.020
 8US  plan-3  H15  0.020

