# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:30:24 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CC1CCCCC1)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
 FWM  FWM  2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one  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_FWM
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
 FWM  C15  C  CH2   0  -0.318   0.8252   2.6372   0.0706
 FWM  C20  C  CR66  0   0.035  -3.2718  -1.0170  -0.0784
 FWM  C21  C  CR16  0  -0.320  -2.8680  -1.7313  -1.2303
 FWM  C22  C  CR16  0  -0.043  -2.8741  -3.0982  -1.2142
 FWM  C24  C  CR16  0  -0.133  -3.6368  -3.2123   0.9142
 FWM  C26  C  CR16  0  -0.381  -4.1176  -1.2020   2.2279
 FWM  C28  C  CR16  0  -0.276  -3.7619   0.9582   1.2561
 FWM  C02  C  C     0   0.646   2.6053   0.9736   0.2955
 FWM  C03  C  CH2   0  -0.610   3.3561  -0.1824  -0.3374
 FWM  C04  C  CH1   0  -0.213   4.5772  -0.6530   0.4452
 FWM  C05  C  CH2   0  -0.426   5.0593  -1.9944  -0.1118
 FWM  C06  C  CH2   0  -0.457   6.3037  -2.5027   0.6085
 FWM  C07  C  CH2   0  -0.450   7.4275  -1.4733   0.5703
 FWM  C08  C  CH2   0  -0.449   6.9605  -0.1339   1.1285
 FWM  C09  C  CH2   0  -0.423   5.7140   0.3696   0.4065
 FWM  N10  N  NT    0  -0.412   1.6465   1.5705  -0.4625
 FWM  C11  C  CH2   0  -0.320   1.1340   1.0631  -1.7168
 FWM  C12  C  CH2   0  -0.345  -0.2879   0.5521  -1.5408
 FWM  N13  N  N     0  -0.587  -1.1110   1.6358  -1.0075
 FWM  C14  C  CH2   0  -0.265  -0.6102   2.1767   0.2612
 FWM  S16  S  S     0   1.362  -2.7528   1.5387  -1.1653
 FWM  O17  O  OS    0  -0.548  -3.2749   2.8507  -0.8156
 FWM  O18  O  OS    0  -0.567  -3.0370   1.0106  -2.4877
 FWM  C19  C  CR6   0  -0.131  -3.3217   0.3994   0.0811
 FWM  N23  N  N     0  -0.389  -3.2512  -3.8470  -0.1565
 FWM  C25  C  CR66  0   0.224  -3.6774  -1.8030   1.0309
 FWM  C27  C  CR16  0  -0.234  -4.1646   0.1572   2.3380
 FWM  H1   H  HCH2  0   0.272   1.2232   2.9768   1.0222
 FWM  H2   H  HCH2  0   0.194   0.8446   3.4803  -0.6258
 FWM  H4   H  HCR6  0   0.273  -2.5637  -3.6441  -2.0969
 FWM  H5   H  HCR6  0   0.250  -3.9451  -3.8110   1.7667
 FWM  H6   H  HCR6  0   0.262  -4.4203  -1.8331   3.0540
 FWM  H7   H  HCR6  0   0.242  -3.8101   2.0319   1.3692
 FWM  H8   H  HCH2  0   0.215   2.6515  -1.0150  -0.4520
 FWM  H9   H  HCH2  0   0.270   3.6665   0.0826  -1.3527
 FWM  H10  H  HCH1  0   0.228   4.2873  -0.8079   1.4908
 FWM  H11  H  HCH2  0   0.221   4.2564  -2.7341  -0.0412
 FWM  H12  H  HCH2  0   0.239   5.2829  -1.8828  -1.1798
 FWM  H13  H  HCH2  0   0.225   6.0524  -2.7249   1.6513
 FWM  H14  H  HCH2  0   0.228   6.6332  -3.4441   0.1627
 FWM  H15  H  HCH2  0   0.244   8.2940  -1.8357   1.1292
 FWM  H16  H  HCH2  0   0.233   7.7600  -1.3381  -0.4651
 FWM  H17  H  HCH2  0   0.183   6.7402  -0.2437   2.1961
 FWM  H18  H  HCH2  0   0.221   7.7593   0.6084   1.0542
 FWM  H19  H  HCH2  0   0.202   5.9658   0.5773  -0.6409
 FWM  H20  H  HCH2  0   0.243   5.3885   1.3156   0.8426
 FWM  H21  H  HCH2  0   0.242   1.1403   1.8676  -2.4573
 FWM  H22  H  HCH2  0   0.290   1.7499   0.2578  -2.1045
 FWM  H23  H  HCH2  0   0.295  -0.6682   0.2388  -2.5103
 FWM  H24  H  HCH2  0   0.272  -0.2835  -0.3152  -0.8692
 FWM  H25  H  HCH2  0   0.225  -0.6580   1.4209   1.0549
 FWM  H26  H  HCH2  0   0.268  -1.2124   3.0302   0.5658
 FWM  H27  H  HCR6  0   0.279  -4.5077   0.6297   3.2470
 FWM  H3   H  HCR6  0   0.192  -2.5654  -1.2327  -2.1357
 FWM  O01  O  O     0  -0.477   2.8485   1.3559   1.4295

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
 FWM  C07  C06  single    1.525  0.020  1.525
 FWM  C07  C08  single    1.524  0.020  1.524
 FWM  C06  C05  single    1.525  0.020  1.525
 FWM  C08  C09  single    1.526  0.020  1.526
 FWM  C09  C04  single    1.530  0.020  1.530
 FWM  C05  C04  single    1.530  0.020  1.530
 FWM  C04  C03  single    1.525  0.020  1.525
 FWM  N23  C24  aromatic  1.303  0.020  1.303
 FWM  N23  C22  aromatic  1.350  0.020  1.350
 FWM  C24  C25  aromatic  1.415  0.020  1.415
 FWM  C22  C21  aromatic  1.367  0.020  1.367
 FWM  C25  C26  aromatic  1.410  0.020  1.410
 FWM  C25  C20  aromatic  1.419  0.020  1.419
 FWM  C26  C27  aromatic  1.364  0.020  1.364
 FWM  C03  C02  single    1.517  0.020  1.517
 FWM  O01  C02  double    1.221  0.020  1.221
 FWM  C02  N10  single    1.360  0.020  1.360
 FWM  C21  C20  aromatic  1.414  0.020  1.414
 FWM  C20  C19  aromatic  1.426  0.020  1.426
 FWM  C27  C28  aromatic  1.405  0.020  1.405
 FWM  N10  C15  single    1.448  0.020  1.448
 FWM  N10  C11  single    1.447  0.020  1.447
 FWM  C15  C14  single    1.519  0.020  1.519
 FWM  C19  C28  aromatic  1.374  0.020  1.374
 FWM  C19  S16  single    1.782  0.020  1.782
 FWM  C11  C12  single    1.521  0.020  1.521
 FWM  N13  C12  single    1.462  0.020  1.462
 FWM  N13  C14  single    1.467  0.020  1.467
 FWM  N13  S16  single    1.652  0.020  1.652
 FWM  S16  O17  double    1.455  0.020  1.455
 FWM  S16  O18  double    1.452  0.020  1.452
 FWM  C15  H1   single    0.970  0.020  1.090
 FWM  C15  H2   single    0.970  0.020  1.090
 FWM  C21  H3   single    0.930  0.020  1.080
 FWM  C22  H4   single    0.930  0.020  1.080
 FWM  C24  H5   single    0.930  0.020  1.080
 FWM  C26  H6   single    0.930  0.020  1.080
 FWM  C28  H7   single    0.930  0.020  1.080
 FWM  C03  H8   single    0.970  0.020  1.090
 FWM  C03  H9   single    0.970  0.020  1.090
 FWM  C04  H10  single    0.970  0.020  1.090
 FWM  C05  H11  single    0.970  0.020  1.090
 FWM  C05  H12  single    0.970  0.020  1.090
 FWM  C06  H13  single    0.970  0.020  1.090
 FWM  C06  H14  single    0.970  0.020  1.090
 FWM  C07  H15  single    0.970  0.020  1.090
 FWM  C07  H16  single    0.970  0.020  1.090
 FWM  C08  H17  single    0.970  0.020  1.090
 FWM  C08  H18  single    0.970  0.020  1.090
 FWM  C09  H19  single    0.970  0.020  1.090
 FWM  C09  H20  single    0.970  0.020  1.090
 FWM  C11  H21  single    0.970  0.020  1.090
 FWM  C11  H22  single    0.970  0.020  1.090
 FWM  C12  H23  single    0.970  0.020  1.090
 FWM  C12  H24  single    0.970  0.020  1.090
 FWM  C14  H25  single    0.970  0.020  1.090
 FWM  C14  H26  single    0.970  0.020  1.090
 FWM  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
 FWM  H2   C15  H1   108.09  3.000
 FWM  H2   C15  C14  109.28  3.000
 FWM  H1   C15  C14  109.33  3.000
 FWM  H2   C15  N10  108.87  3.000
 FWM  H1   C15  N10  110.19  3.000
 FWM  C14  C15  N10  111.02  3.000
 FWM  C25  C20  C19  116.92  3.000
 FWM  C19  C20  C21  127.06  3.000
 FWM  C25  C20  C21  116.02  3.000
 FWM  H3   C21  C22  118.30  3.000
 FWM  H3   C21  C20  122.08  3.000
 FWM  C22  C21  C20  119.61  3.000
 FWM  H4   C22  N23  116.04  3.000
 FWM  H4   C22  C21  119.54  3.000
 FWM  N23  C22  C21  124.42  3.000
 FWM  H5   C24  C25  118.43  3.000
 FWM  H5   C24  N23  117.41  3.000
 FWM  C25  C24  N23  124.16  3.000
 FWM  H6   C26  C27  120.62  3.000
 FWM  H6   C26  C25  119.12  3.000
 FWM  C27  C26  C25  120.26  3.000
 FWM  H7   C28  C27  118.24  3.000
 FWM  H7   C28  C19  120.53  3.000
 FWM  C27  C28  C19  121.24  3.000
 FWM  N10  C02  C03  116.80  3.000
 FWM  N10  C02  O01  121.37  3.000
 FWM  C03  C02  O01  121.83  3.000
 FWM  H9   C03  H8   105.61  3.000
 FWM  H9   C03  C04  108.89  3.000
 FWM  H8   C03  C04  109.50  3.000
 FWM  H9   C03  C02  110.06  3.000
 FWM  H8   C03  C02  107.71  3.000
 FWM  C04  C03  C02  114.67  3.000
 FWM  H10  C04  C09  108.37  3.000
 FWM  H10  C04  C05  107.86  3.000
 FWM  C09  C04  C05  110.04  3.000
 FWM  H10  C04  C03  108.75  3.000
 FWM  C05  C04  C03  109.63  3.000
 FWM  C09  C04  C03  112.08  3.000
 FWM  H12  C05  H11  106.34  3.000
 FWM  H12  C05  C06  109.11  3.000
 FWM  H11  C05  C06  110.06  3.000
 FWM  H12  C05  C04  109.24  3.000
 FWM  H11  C05  C04  109.76  3.000
 FWM  C06  C05  C04  112.17  3.000
 FWM  H14  C06  H13  106.43  3.000
 FWM  H14  C06  C07  110.45  3.000
 FWM  H13  C06  C07  109.26  3.000
 FWM  H14  C06  C05  109.92  3.000
 FWM  H13  C06  C05  109.27  3.000
 FWM  C07  C06  C05  111.38  3.000
 FWM  H16  C07  H15  106.46  3.000
 FWM  H16  C07  C08  109.30  3.000
 FWM  H15  C07  C08  110.30  3.000
 FWM  H16  C07  C06  109.31  3.000
 FWM  H15  C07  C06  110.35  3.000
 FWM  C08  C07  C06  111.00  3.000
 FWM  H18  C08  H17  106.34  3.000
 FWM  H18  C08  C09  109.92  3.000
 FWM  H17  C08  C09  109.26  3.000
 FWM  H18  C08  C07  110.36  3.000
 FWM  H17  C08  C07  109.29  3.000
 FWM  C09  C08  C07  111.52  3.000
 FWM  H20  C09  H19  106.60  3.000
 FWM  H20  C09  C08  109.91  3.000
 FWM  H19  C09  C08  109.07  3.000
 FWM  H20  C09  C04  110.35  3.000
 FWM  H19  C09  C04  108.74  3.000
 FWM  C08  C09  C04  112.00  3.000
 FWM  C11  N10  C02  125.37  3.000
 FWM  C11  N10  C15  112.13  3.000
 FWM  C02  N10  C15  121.19  3.000
 FWM  H22  C11  H21  107.50  3.000
 FWM  H22  C11  C12  108.81  3.000
 FWM  H21  C11  C12  109.32  3.000
 FWM  H22  C11  N10  111.65  3.000
 FWM  H21  C11  N10  109.09  3.000
 FWM  C12  C11  N10  110.40  3.000
 FWM  H24  C12  H23  108.62  3.000
 FWM  H24  C12  N13  111.41  3.000
 FWM  H23  C12  N13  109.99  3.000
 FWM  H24  C12  C11  109.44  3.000
 FWM  H23  C12  C11  108.69  3.000
 FWM  N13  C12  C11  108.64  3.000
 FWM  S16  N13  C14  116.32  3.000
 FWM  S16  N13  C12  118.76  3.000
 FWM  C14  N13  C12  113.36  3.000
 FWM  H26  C14  H25  108.29  3.000
 FWM  H26  C14  N13  110.01  3.000
 FWM  H25  C14  N13  110.90  3.000
 FWM  H26  C14  C15  108.68  3.000
 FWM  H25  C14  C15  109.93  3.000
 FWM  N13  C14  C15  109.01  3.000
 FWM  C19  S16  O18  110.00  3.000
 FWM  O18  S16  O17  118.47  3.000
 FWM  C19  S16  O17  107.09  3.000
 FWM  O18  S16  N13  107.63  3.000
 FWM  O17  S16  N13  106.30  3.000
 FWM  C19  S16  N13  106.74  3.000
 FWM  S16  C19  C28  116.14  3.000
 FWM  S16  C19  C20  123.06  3.000
 FWM  C28  C19  C20  120.72  3.000
 FWM  C24  N23  C22  117.15  3.000
 FWM  C26  C25  C24  120.24  3.000
 FWM  C26  C25  C20  121.13  3.000
 FWM  C24  C25  C20  118.63  3.000
 FWM  H27  C27  C28  119.31  3.000
 FWM  H27  C27  C26  120.96  3.000
 FWM  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
 FWM  CONST_01  N23  C24  C25  C20    0.00   0.0  0
 FWM  CONST_02  C27  C26  C25  C20    0.00   0.0  0
 FWM  CONST_03  N23  C22  C21  C20    0.00   0.0  0
 FWM  CONST_04  C27  C28  C19  C20    0.00   0.0  0
 FWM  CONST_05  C24  N23  C22  C21    0.00   0.0  0
 FWM  CONST_06  C24  C25  C20  C21    0.00   0.0  0
 FWM  CONST_07  C26  C25  C20  C21  180.00   0.0  0
 FWM  CONST_08  C28  C19  C20  C21  180.00   0.0  0
 FWM  CONST_09  C25  C24  N23  C22    0.00   0.0  0
 FWM  CONST_10  C25  C20  C21  C22    0.00   0.0  0
 FWM  CONST_11  C19  C20  C21  C22  180.00   0.0  0
 FWM  CONST_12  C27  C26  C25  C24  180.00   0.0  0
 FWM  CONST_13  C19  C20  C25  C24  180.00   0.0  0
 FWM  CONST_14  N23  C24  C25  C26  180.00   0.0  0
 FWM  CONST_15  C19  C20  C25  C26    0.00   0.0  0
 FWM  CONST_16  C19  C28  C27  C26    0.00   0.0  0
 FWM  CONST_17  C25  C26  C27  C28    0.00   0.0  0
 FWM  CONST_18  C25  C20  C19  C28    0.00   0.0  0
 FWM  CONST_19  S16  C19  C20  C21    0.00   0.0  0
 FWM  CONST_20  C25  C20  C19  S16  180.00   0.0  0
 FWM  CONST_21  C27  C28  C19  S16  180.00   0.0  0
 FWM  CONST_22  H5   C24  C25  C20  180.00   0.0  0
 FWM  CONST_23  H6   C26  C25  C20  180.00   0.0  0
 FWM  CONST_24  H4   C22  C21  C20  180.00   0.0  0
 FWM  CONST_25  H7   C28  C19  C20  180.00   0.0  0
 FWM  CONST_26  H3   C21  C20  C19    0.00   0.0  0
 FWM  CONST_27  H27  C27  C28  C19  180.00   0.0  0
 FWM  CONST_28  C03  C02  N10  C15  180.00   0.0  0
 FWM  CONST_29  O01  C02  N10  C15    0.00   0.0  0
 FWM  CONST_30  C11  N10  C02  O01  180.00   0.0  0
 FWM  CONST_31  C11  N10  C02  C03    0.00   0.0  0
 FWM  Var_01    C12  C11  N10  C15  -58.27  30.0  1
 FWM  Var_02    C12  N13  C14  C15   56.25  30.0  1
 FWM  Var_03    C07  C08  C09  C04   55.55  30.0  1
 FWM  Var_04    C07  C06  C05  C04  -55.52  30.0  1
 FWM  Var_05    C08  C07  C06  C05   54.84  30.0  1
 FWM  Var_06    C09  C08  C07  C06  -54.93  30.0  1
 FWM  Var_07    N13  C14  C15  N10  -54.45  30.0  1
 FWM  Var_08    N13  C12  C11  N10   56.65  30.0  1
 FWM  Var_09    C14  C15  N10  C11   57.29  30.0  1
 FWM  Var_10    C14  N13  C12  C11  -57.33  30.0  1
 FWM  Var_11    N13  S16  C19  C20  -81.20  30.0  2
 FWM  Var_12    C19  S16  N13  C12   77.78  30.0  3
 FWM  Var_13    N10  C02  C03  C04  169.59  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
 FWM  chir_01  C04  C09  C05  C03  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
 FWM  plan-1  C15  0.020
 FWM  plan-1  C02  0.020
 FWM  plan-1  C03  0.020
 FWM  plan-1  N10  0.020
 FWM  plan-1  C11  0.020
 FWM  plan-1  O01  0.020
 FWM  plan-2  C20  0.020
 FWM  plan-2  C21  0.020
 FWM  plan-2  C22  0.020
 FWM  plan-2  C24  0.020
 FWM  plan-2  C26  0.020
 FWM  plan-2  C28  0.020
 FWM  plan-2  S16  0.020
 FWM  plan-2  C19  0.020
 FWM  plan-2  N23  0.020
 FWM  plan-2  C25  0.020
 FWM  plan-2  C27  0.020
 FWM  plan-2  H4   0.020
 FWM  plan-2  H5   0.020
 FWM  plan-2  H6   0.020
 FWM  plan-2  H7   0.020
 FWM  plan-2  H27  0.020
 FWM  plan-2  H3   0.020

