# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:23:25 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(C1CCCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
#
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
 FWG  FWG  cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone  ligand  55  28  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FWG
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
 FWG  C15  C  CH2   0  -0.301   0.9530   2.6420   0.0253
 FWG  C20  C  CR66  0   0.284  -3.1963  -1.0141   0.0493
 FWG  C21  C  CR16  0  -0.404  -2.6579  -1.9484  -0.8667
 FWG  C22  C  CR16  0  -0.066  -2.7127  -3.2841  -0.5807
 FWG  C24  C  CR16  0  -0.076  -3.7800  -2.9630   1.3902
 FWG  C26  C  CR16  0  -0.279  -4.3698  -0.7257   2.1961
 FWG  C28  C  CR16  0  -0.229  -3.7972   1.1924   0.8794
 FWG  C02  C  C     0   0.590   2.8788   1.2980   0.7009
 FWG  C03  C  CH1   0  -0.413   3.7565   0.0779   0.4523
 FWG  C04  C  CH2   0  -0.455   4.6621   0.3476  -0.7695
 FWG  C05  C  CH2   0  -0.430   5.0257  -0.8849  -1.5968
 FWG  C06  C  CH2   0  -0.444   5.3603  -2.1524  -0.8091
 FWG  C07  C  CH2   0  -0.434   6.1460  -1.9344   0.4850
 FWG  C08  C  CH2   0  -0.434   5.2594  -1.6117   1.6862
 FWG  C09  C  CH2   0  -0.403   4.5829  -0.2445   1.6997
 FWG  N10  N  NT    0  -0.472   1.8152   1.4870  -0.1232
 FWG  C11  C  CH2   0  -0.312   1.4679   0.6789  -1.2722
 FWG  C12  C  CH2   0  -0.301   0.0186   0.2273  -1.2000
 FWG  N13  N  N     0  -0.575  -0.8363   1.4033  -1.0581
 FWG  C14  C  CH2   0  -0.309  -0.5019   2.2147   0.1134
 FWG  S16  S  S     0   1.378  -2.4387   1.2704  -1.4383
 FWG  O17  O  OS    0  -0.642  -2.9719   2.6216  -1.4455
 FWG  O18  O  OS    0  -0.642  -2.5373   0.4735  -2.6484
 FWG  C19  C  CR6   0  -0.269  -3.2149   0.4055  -0.0842
 FWG  N23  N  N     0  -0.401  -3.2626  -3.8020   0.5373
 FWG  C25  C  CR66  0  -0.019  -3.7861  -1.5584   1.2192
 FWG  C27  C  CR16  0  -0.252  -4.3796   0.6285   2.0277
 FWG  H1   H  HCH2  0   0.278   1.2177   3.1868   0.9265
 FWG  H2   H  HCH2  0   0.252   1.0839   3.3136  -0.8290
 FWG  H4   H  HCR6  0   0.275  -2.2994  -3.9988  -1.2821
 FWG  H5   H  HCR6  0   0.277  -4.2310  -3.3763   2.2877
 FWG  H6   H  HCR6  0   0.279  -4.8094  -1.1771   3.0765
 FWG  H7   H  HCR6  0   0.300  -3.8220   2.2670   0.7662
 FWG  H8   H  HCH1  0   0.258   3.1059  -0.7798   0.2478
 FWG  H9   H  HCH2  0   0.252   4.2008   1.0728  -1.4452
 FWG  H10  H  HCH2  0   0.241   5.5694   0.8390  -0.4082
 FWG  H11  H  HCH2  0   0.223   4.2069  -1.1090  -2.2870
 FWG  H12  H  HCH2  0   0.227   5.8774  -0.6175  -2.2281
 FWG  H13  H  HCH2  0   0.215   4.4407  -2.6932  -0.5643
 FWG  H14  H  HCH2  0   0.232   5.9200  -2.8185  -1.4702
 FWG  H15  H  HCH2  0   0.228   6.6960  -2.8503   0.7157
 FWG  H16  H  HCH2  0   0.215   6.9056  -1.1569   0.3497
 FWG  H17  H  HCH2  0   0.210   4.4937  -2.3915   1.7649
 FWG  H18  H  HCH2  0   0.226   5.8566  -1.6880   2.5994
 FWG  H19  H  HCH2  0   0.216   5.3397   0.5334   1.8330
 FWG  H20  H  HCH2  0   0.230   3.9434  -0.2023   2.5845
 FWG  H21  H  HCH2  0   0.259   1.6197   1.2592  -2.1878
 FWG  H22  H  HCH2  0   0.281   2.0948  -0.2040  -1.3409
 FWG  H23  H  HCH2  0   0.285  -0.2184  -0.2958  -2.1232
 FWG  H24  H  HCH2  0   0.248  -0.1088  -0.4649  -0.3599
 FWG  H25  H  HCH2  0   0.248  -0.6712   1.6551   1.0410
 FWG  H26  H  HCH2  0   0.283  -1.1227   3.1080   0.1349
 FWG  H27  H  HCR6  0   0.282  -4.8293   1.2771   2.7662
 FWG  H3   H  HCR6  0   0.283  -2.2134  -1.6409  -1.7983
 FWG  O01  O  O     0  -0.494   3.1336   2.0913   1.5961

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
 FWG  C06  C05  single    1.529  0.020  1.529
 FWG  C06  C07  single    1.530  0.020  1.530
 FWG  C05  C04  single    1.528  0.020  1.528
 FWG  C07  C08  single    1.527  0.020  1.527
 FWG  C04  C03  single    1.545  0.020  1.545
 FWG  C08  C09  single    1.525  0.020  1.525
 FWG  C03  C09  single    1.531  0.020  1.531
 FWG  C03  C02  single    1.523  0.020  1.523
 FWG  N23  C24  aromatic  1.303  0.020  1.303
 FWG  N23  C22  aromatic  1.349  0.020  1.349
 FWG  C24  C25  aromatic  1.415  0.020  1.415
 FWG  O01  C02  double    1.223  0.020  1.223
 FWG  C02  N10  single    1.359  0.020  1.359
 FWG  C22  C21  aromatic  1.367  0.020  1.367
 FWG  C25  C26  aromatic  1.410  0.020  1.410
 FWG  C25  C20  aromatic  1.419  0.020  1.419
 FWG  C26  C27  aromatic  1.365  0.020  1.365
 FWG  N10  C15  single    1.449  0.020  1.449
 FWG  N10  C11  single    1.447  0.020  1.447
 FWG  C21  C20  aromatic  1.415  0.020  1.415
 FWG  C20  C19  aromatic  1.426  0.020  1.426
 FWG  C27  C28  aromatic  1.406  0.020  1.406
 FWG  C15  C14  single    1.519  0.020  1.519
 FWG  C11  C12  single    1.520  0.020  1.520
 FWG  C19  C28  aromatic  1.374  0.020  1.374
 FWG  C19  S16  single    1.784  0.020  1.784
 FWG  C12  N13  single    1.461  0.020  1.461
 FWG  N13  C14  single    1.464  0.020  1.464
 FWG  N13  S16  single    1.652  0.020  1.652
 FWG  S16  O18  double    1.452  0.020  1.452
 FWG  S16  O17  double    1.453  0.020  1.453
 FWG  C15  H1   single    0.970  0.020  1.090
 FWG  C15  H2   single    0.970  0.020  1.090
 FWG  C21  H3   single    0.930  0.020  1.080
 FWG  C22  H4   single    0.930  0.020  1.080
 FWG  C24  H5   single    0.930  0.020  1.080
 FWG  C26  H6   single    0.930  0.020  1.080
 FWG  C28  H7   single    0.930  0.020  1.080
 FWG  C03  H8   single    0.970  0.020  1.090
 FWG  C04  H9   single    0.970  0.020  1.090
 FWG  C04  H10  single    0.970  0.020  1.090
 FWG  C05  H11  single    0.970  0.020  1.090
 FWG  C05  H12  single    0.970  0.020  1.090
 FWG  C06  H13  single    0.970  0.020  1.090
 FWG  C06  H14  single    0.970  0.020  1.090
 FWG  C07  H15  single    0.970  0.020  1.090
 FWG  C07  H16  single    0.970  0.020  1.090
 FWG  C08  H17  single    0.970  0.020  1.090
 FWG  C08  H18  single    0.970  0.020  1.090
 FWG  C09  H19  single    0.970  0.020  1.090
 FWG  C09  H20  single    0.970  0.020  1.090
 FWG  C11  H21  single    0.970  0.020  1.090
 FWG  C11  H22  single    0.970  0.020  1.090
 FWG  C12  H23  single    0.970  0.020  1.090
 FWG  C12  H24  single    0.970  0.020  1.090
 FWG  C14  H25  single    0.970  0.020  1.090
 FWG  C14  H26  single    0.970  0.020  1.090
 FWG  C27  H27  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
 FWG  H2   C15  H1   108.11  3.000
 FWG  H2   C15  C14  109.41  3.000
 FWG  H1   C15  C14  109.06  3.000
 FWG  H2   C15  N10  109.75  3.000
 FWG  H1   C15  N10  109.87  3.000
 FWG  C14  C15  N10  110.59  3.000
 FWG  C25  C20  C19  116.98  3.000
 FWG  C19  C20  C21  127.00  3.000
 FWG  C25  C20  C21  116.02  3.000
 FWG  H3   C21  C22  118.45  3.000
 FWG  H3   C21  C20  121.90  3.000
 FWG  C22  C21  C20  119.64  3.000
 FWG  H4   C22  N23  116.03  3.000
 FWG  H4   C22  C21  119.59  3.000
 FWG  N23  C22  C21  124.38  3.000
 FWG  H5   C24  C25  118.41  3.000
 FWG  H5   C24  N23  117.42  3.000
 FWG  C25  C24  N23  124.17  3.000
 FWG  H6   C26  C27  120.74  3.000
 FWG  H6   C26  C25  119.02  3.000
 FWG  C27  C26  C25  120.23  3.000
 FWG  H7   C28  C27  118.35  3.000
 FWG  H7   C28  C19  120.38  3.000
 FWG  C27  C28  C19  121.26  3.000
 FWG  N10  C02  C03  117.61  3.000
 FWG  N10  C02  O01  121.12  3.000
 FWG  C03  C02  O01  121.26  3.000
 FWG  H8   C03  C09  107.92  3.000
 FWG  H8   C03  C04  109.71  3.000
 FWG  C09  C03  C04  111.40  3.000
 FWG  H8   C03  C02  108.37  3.000
 FWG  C09  C03  C02  110.29  3.000
 FWG  C04  C03  C02  109.09  3.000
 FWG  H10  C04  H9   104.85  3.000
 FWG  H10  C04  C05  110.12  3.000
 FWG  H9   C04  C05  107.51  3.000
 FWG  H10  C04  C03  107.68  3.000
 FWG  H9   C04  C03  110.93  3.000
 FWG  C05  C04  C03  115.27  3.000
 FWG  H12  C05  H11  105.60  3.000
 FWG  H12  C05  C06  109.25  3.000
 FWG  H11  C05  C06  108.60  3.000
 FWG  H12  C05  C04  107.50  3.000
 FWG  H11  C05  C04  109.18  3.000
 FWG  C06  C05  C04  116.20  3.000
 FWG  H14  C06  H13  105.33  3.000
 FWG  H14  C06  C07  109.61  3.000
 FWG  H13  C06  C07  108.23  3.000
 FWG  H14  C06  C05  107.79  3.000
 FWG  H13  C06  C05  109.93  3.000
 FWG  C07  C06  C05  115.47  3.000
 FWG  H16  C07  H15  105.77  3.000
 FWG  H16  C07  C08  110.47  3.000
 FWG  H15  C07  C08  107.65  3.000
 FWG  H16  C07  C06  110.66  3.000
 FWG  H15  C07  C06  108.52  3.000
 FWG  C08  C07  C06  113.41  3.000
 FWG  H18  C08  H17  105.78  3.000
 FWG  H18  C08  C09  107.29  3.000
 FWG  H17  C08  C09  109.10  3.000
 FWG  H18  C08  C07  108.96  3.000
 FWG  H17  C08  C07  108.16  3.000
 FWG  C09  C08  C07  116.98  3.000
 FWG  H20  C09  H19  106.19  3.000
 FWG  H20  C09  C08  107.54  3.000
 FWG  H19  C09  C08  109.37  3.000
 FWG  H20  C09  C03  109.63  3.000
 FWG  H19  C09  C03  108.85  3.000
 FWG  C08  C09  C03  114.90  3.000
 FWG  C11  N10  C02  126.28  3.000
 FWG  C11  N10  C15  112.57  3.000
 FWG  C02  N10  C15  120.97  3.000
 FWG  H22  C11  H21  107.36  3.000
 FWG  H22  C11  C12  108.19  3.000
 FWG  H21  C11  C12  109.24  3.000
 FWG  H22  C11  N10  111.47  3.000
 FWG  H21  C11  N10  109.56  3.000
 FWG  C12  C11  N10  110.92  3.000
 FWG  H24  C12  H23  108.77  3.000
 FWG  H24  C12  N13  111.46  3.000
 FWG  H23  C12  N13  110.01  3.000
 FWG  H24  C12  C11  109.58  3.000
 FWG  H23  C12  C11  108.09  3.000
 FWG  N13  C12  C11  108.87  3.000
 FWG  S16  N13  C14  116.77  3.000
 FWG  S16  N13  C12  118.71  3.000
 FWG  C14  N13  C12  112.97  3.000
 FWG  H26  C14  H25  108.31  3.000
 FWG  H26  C14  N13  109.92  3.000
 FWG  H25  C14  N13  111.03  3.000
 FWG  H26  C14  C15  108.46  3.000
 FWG  H25  C14  C15  109.91  3.000
 FWG  N13  C14  C15  109.17  3.000
 FWG  C19  S16  O18  109.68  3.000
 FWG  O18  S16  O17  118.77  3.000
 FWG  C19  S16  O17  107.15  3.000
 FWG  O17  S16  N13  106.40  3.000
 FWG  O18  S16  N13  107.57  3.000
 FWG  C19  S16  N13  106.63  3.000
 FWG  S16  C19  C28  116.05  3.000
 FWG  S16  C19  C20  123.22  3.000
 FWG  C28  C19  C20  120.67  3.000
 FWG  C24  N23  C22  117.18  3.000
 FWG  C26  C25  C24  120.29  3.000
 FWG  C26  C25  C20  121.12  3.000
 FWG  C24  C25  C20  118.59  3.000
 FWG  H27  C27  C28  119.33  3.000
 FWG  H27  C27  C26  120.94  3.000
 FWG  C28  C27  C26  119.73  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
 FWG  CONST_01  N23  C24  C25  C20    0.00   0.0  0
 FWG  CONST_02  C27  C26  C25  C20    0.00   0.0  0
 FWG  CONST_03  N23  C22  C21  C20    0.00   0.0  0
 FWG  CONST_04  C27  C28  C19  C20    0.00   0.0  0
 FWG  CONST_05  C24  N23  C22  C21    0.00   0.0  0
 FWG  CONST_06  C24  C25  C20  C21    0.00   0.0  0
 FWG  CONST_07  C26  C25  C20  C21  180.00   0.0  0
 FWG  CONST_08  C28  C19  C20  C21  180.00   0.0  0
 FWG  CONST_09  C25  C24  N23  C22    0.00   0.0  0
 FWG  CONST_10  C25  C20  C21  C22    0.00   0.0  0
 FWG  CONST_11  C19  C20  C21  C22  180.00   0.0  0
 FWG  CONST_12  C27  C26  C25  C24  180.00   0.0  0
 FWG  CONST_13  C19  C20  C25  C24  180.00   0.0  0
 FWG  CONST_14  N23  C24  C25  C26  180.00   0.0  0
 FWG  CONST_15  C19  C20  C25  C26    0.00   0.0  0
 FWG  CONST_16  C19  C28  C27  C26    0.00   0.0  0
 FWG  CONST_17  C25  C26  C27  C28    0.00   0.0  0
 FWG  CONST_18  C25  C20  C19  C28    0.00   0.0  0
 FWG  CONST_19  S16  C19  C20  C21    0.00   0.0  0
 FWG  CONST_20  C25  C20  C19  S16  180.00   0.0  0
 FWG  CONST_21  C27  C28  C19  S16  180.00   0.0  0
 FWG  CONST_22  C03  C02  N10  C15  180.00   0.0  0
 FWG  CONST_23  C11  N10  C02  C03    0.00   0.0  0
 FWG  CONST_24  H5   C24  C25  C20  180.00   0.0  0
 FWG  CONST_25  H6   C26  C25  C20  180.00   0.0  0
 FWG  CONST_26  H4   C22  C21  C20  180.00   0.0  0
 FWG  CONST_27  H7   C28  C19  C20  180.00   0.0  0
 FWG  CONST_28  H3   C21  C20  C19    0.00   0.0  0
 FWG  CONST_29  H27  C27  C28  C19  180.00   0.0  0
 FWG  CONST_30  O01  C02  N10  C15    0.00   0.0  0
 FWG  CONST_31  C11  N10  C02  O01  180.00   0.0  0
 FWG  Var_01    C12  C11  N10  C15  -56.79  30.0  1
 FWG  Var_02    C12  N13  C14  C15   57.45  30.0  1
 FWG  Var_03    N13  C14  C15  N10  -55.29  30.0  1
 FWG  Var_04    N13  C12  C11  N10   55.41  30.0  1
 FWG  Var_05    C14  C15  N10  C11   56.59  30.0  1
 FWG  Var_06    C14  N13  C12  C11  -57.29  30.0  1
 FWG  Var_07    N13  S16  C19  C20  -82.04  30.0  2
 FWG  Var_08    C19  S16  N13  C12   76.27  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
 FWG  chir_01  C03  C04  C09  C02  negativ

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
 FWG  plan-1  C15  0.020
 FWG  plan-1  C02  0.020
 FWG  plan-1  C03  0.020
 FWG  plan-1  N10  0.020
 FWG  plan-1  C11  0.020
 FWG  plan-1  O01  0.020
 FWG  plan-2  C20  0.020
 FWG  plan-2  C21  0.020
 FWG  plan-2  C22  0.020
 FWG  plan-2  C24  0.020
 FWG  plan-2  C26  0.020
 FWG  plan-2  C28  0.020
 FWG  plan-2  S16  0.020
 FWG  plan-2  C19  0.020
 FWG  plan-2  N23  0.020
 FWG  plan-2  C25  0.020
 FWG  plan-2  C27  0.020
 FWG  plan-2  H4   0.020
 FWG  plan-2  H5   0.020
 FWG  plan-2  H6   0.020
 FWG  plan-2  H7   0.020
 FWG  plan-2  H27  0.020
 FWG  plan-2  H3   0.020

