# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 04:50:46 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c(OC)c1
#
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
 FWP  FWP  2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one  ligand  57  32  .  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_FWP
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
 FWP  C15  C  CH2   0  -0.323  -0.2855   3.2720   0.4795
 FWP  C20  C  CR66  0   0.266  -2.8503  -1.4130   0.0336
 FWP  C21  C  CR16  0  -0.398  -2.5098  -1.6593  -1.3170
 FWP  C22  C  CR16  0  -0.070  -1.9941  -2.8754  -1.6720
 FWP  C24  C  CR16  0  -0.082  -2.1118  -3.7003   0.4333
 FWP  C26  C  CR16  0  -0.277  -2.9612  -2.3641   2.3038
 FWP  C28  C  CR16  0  -0.228  -3.6716  -0.1092   1.9151
 FWP  C01  C  CH3   0  -0.435   7.4967  -2.1970   0.7604
 FWP  C03  C  CR6   0   0.391   5.3297  -1.3529   0.3020
 FWP  C04  C  CR16  0  -0.482   3.9474  -1.5406   0.4184
 FWP  C05  C  CR6   0   0.389   3.0768  -0.5971  -0.1007
 FWP  C06  C  CR6   0   0.057   3.5617   0.5513  -0.7480
 FWP  C07  C  CH2   0  -0.685   2.5923   1.5374  -1.3203
 FWP  C08  C  C     0   0.577   1.8071   2.2469  -0.2272
 FWP  O09  O  O     0  -0.484   2.2795   2.3676   0.8914
 FWP  N10  N  NT    0  -0.462   0.6012   2.7751  -0.5534
 FWP  C11  C  CH2   0  -0.338  -0.1129   2.5624  -1.7953
 FWP  C12  C  CH2   0  -0.297  -1.1991   1.5155  -1.6018
 FWP  N13  N  N     0  -0.577  -2.0861   1.9644  -0.5281
 FWP  C14  C  CH2   0  -0.303  -1.4029   2.2702   0.7320
 FWP  S16  S  S     0   1.383  -3.5862   1.2819  -0.3876
 FWP  O17  O  OS    0  -0.641  -4.3861   2.1918   0.4135
 FWP  O18  O  OS    0  -0.642  -4.0420   0.9388  -1.7238
 FWP  C19  C  CR6   0  -0.276  -3.3715  -0.2032   0.5785
 FWP  N23  N  N     0  -0.396  -1.7882  -3.8960  -0.8138
 FWP  C25  C  CR66  0  -0.014  -2.6468  -2.4901   0.9346
 FWP  C27  C  CR16  0  -0.249  -3.4707  -1.1940   2.7863
 FWP  C29  C  CR16  0  -0.300   4.9283   0.7084  -0.8462
 FWP  C30  C  CR16  0  -0.404   5.8287  -0.2239  -0.3320
 FWP  C32  C  CH3   0  -0.429   1.1572  -1.8044   0.6188
 FWP  H1   H  HCH2  0   0.282   0.2624   3.4393   1.4021
 FWP  H2   H  HCH2  0   0.263  -0.7083   4.2264   0.1568
 FWP  H3   H  HCR6  0   0.287  -2.6577  -0.9208  -2.0879
 FWP  H4   H  HCR6  0   0.278  -1.7285  -3.0627  -2.7052
 FWP  H5   H  HCR6  0   0.280  -1.9541  -4.5220   1.1262
 FWP  H6   H  HCR6  0   0.280  -2.7927  -3.2071   2.9620
 FWP  H7   H  HCR6  0   0.301  -4.0688   0.8099   2.3220
 FWP  H8   H  HCH3  0   0.258   7.9163  -3.0785   1.2390
 FWP  H9   H  HCH3  0   0.227   7.8476  -2.1584  -0.2742
 FWP  H10  H  HCH3  0   0.227   7.8534  -1.3073   1.2859
 FWP  H11  H  HCR6  0   0.282   3.5891  -2.4333   0.9144
 FWP  H12  H  HCH2  0   0.300   3.1297   2.2975  -1.8952
 FWP  H13  H  HCH2  0   0.274   1.9323   1.0329  -2.0257
 FWP  H14  H  HCH2  0   0.273  -0.5672   3.5091  -2.0977
 FWP  H15  H  HCH2  0   0.288   0.5485   2.2604  -2.6014
 FWP  H16  H  HCH2  0   0.286  -1.7623   1.4119  -2.5259
 FWP  H17  H  HCH2  0   0.241  -0.7317   0.5518  -1.3669
 FWP  H18  H  HCH2  0   0.244  -0.9858   1.3606   1.1827
 FWP  H19  H  HCH2  0   0.284  -2.1075   2.7071   1.4379
 FWP  H20  H  HCR6  0   0.283  -3.7189  -1.0852   3.8325
 FWP  H21  H  HCR6  0   0.253   5.3195   1.5899  -1.3398
 FWP  H22  H  HCR6  0   0.273   6.8894  -0.0458  -0.4382
 FWP  H23  H  HCH3  0   0.231   1.4148  -2.7477   0.1304
 FWP  H24  H  HCH3  0   0.234   1.4490  -1.8598   1.6706
 FWP  H25  H  HCH3  0   0.243   0.0803  -1.6654   0.5621
 FWP  O31  O  O2    0  -0.467   1.7358  -0.6937  -0.0330
 FWP  O02  O  O2    0  -0.473   6.0916  -2.3269   0.8373

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
 FWP  C01  O02  single    1.413  0.020  1.413
 FWP  O02  C03  single    1.348  0.020  1.348
 FWP  C30  C03  aromatic  1.388  0.020  1.388
 FWP  C30  C29  aromatic  1.394  0.020  1.394
 FWP  C03  C04  aromatic  1.400  0.020  1.400
 FWP  C29  C06  aromatic  1.379  0.020  1.379
 FWP  C04  C05  aromatic  1.385  0.020  1.385
 FWP  C06  C05  aromatic  1.405  0.020  1.405
 FWP  C06  C07  single    1.497  0.020  1.497
 FWP  C05  O31  single    1.346  0.020  1.346
 FWP  C07  C08  single    1.522  0.020  1.522
 FWP  O31  C32  single    1.412  0.020  1.412
 FWP  N23  C24  aromatic  1.303  0.020  1.303
 FWP  N23  C22  aromatic  1.349  0.020  1.349
 FWP  C24  C25  aromatic  1.415  0.020  1.415
 FWP  O09  C08  double    1.220  0.020  1.220
 FWP  C08  N10  single    1.356  0.020  1.356
 FWP  C22  C21  aromatic  1.368  0.020  1.368
 FWP  C25  C26  aromatic  1.410  0.020  1.410
 FWP  C25  C20  aromatic  1.419  0.020  1.419
 FWP  C26  C27  aromatic  1.364  0.020  1.364
 FWP  C21  C20  aromatic  1.415  0.020  1.415
 FWP  C20  C19  aromatic  1.426  0.020  1.426
 FWP  N10  C15  single    1.449  0.020  1.449
 FWP  N10  C11  single    1.448  0.020  1.448
 FWP  C27  C28  aromatic  1.406  0.020  1.406
 FWP  C15  C14  single    1.522  0.020  1.522
 FWP  C14  N13  single    1.466  0.020  1.466
 FWP  C11  C12  single    1.521  0.020  1.521
 FWP  C12  N13  single    1.463  0.020  1.463
 FWP  C19  C28  aromatic  1.373  0.020  1.373
 FWP  C19  S16  single    1.785  0.020  1.785
 FWP  N13  S16  single    1.654  0.020  1.654
 FWP  S16  O18  double    1.453  0.020  1.453
 FWP  S16  O17  double    1.452  0.020  1.452
 FWP  C15  H1   single    0.970  0.020  1.090
 FWP  C15  H2   single    0.970  0.020  1.090
 FWP  C21  H3   single    0.930  0.020  1.080
 FWP  C22  H4   single    0.930  0.020  1.080
 FWP  C24  H5   single    0.930  0.020  1.080
 FWP  C26  H6   single    0.930  0.020  1.080
 FWP  C28  H7   single    0.930  0.020  1.080
 FWP  C01  H8   single    0.970  0.020  1.090
 FWP  C01  H9   single    0.970  0.020  1.090
 FWP  C01  H10  single    0.970  0.020  1.090
 FWP  C04  H11  single    0.930  0.020  1.080
 FWP  C07  H12  single    0.970  0.020  1.090
 FWP  C07  H13  single    0.970  0.020  1.090
 FWP  C11  H14  single    0.970  0.020  1.090
 FWP  C11  H15  single    0.970  0.020  1.090
 FWP  C12  H16  single    0.970  0.020  1.090
 FWP  C12  H17  single    0.970  0.020  1.090
 FWP  C14  H18  single    0.970  0.020  1.090
 FWP  C14  H19  single    0.970  0.020  1.090
 FWP  C27  H20  single    0.930  0.020  1.080
 FWP  C29  H21  single    0.930  0.020  1.080
 FWP  C30  H22  single    0.930  0.020  1.080
 FWP  C32  H23  single    0.970  0.020  1.090
 FWP  C32  H24  single    0.970  0.020  1.090
 FWP  C32  H25  single    0.970  0.020  1.090

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
 FWP  H2   C15  H1   108.16  3.000
 FWP  H2   C15  C14  109.87  3.000
 FWP  H1   C15  C14  109.33  3.000
 FWP  H2   C15  N10  109.01  3.000
 FWP  H1   C15  N10  110.46  3.000
 FWP  C14  C15  N10  109.99  3.000
 FWP  C25  C20  C19  117.00  3.000
 FWP  C19  C20  C21  126.93  3.000
 FWP  C25  C20  C21  116.08  3.000
 FWP  H3   C21  C22  118.38  3.000
 FWP  H3   C21  C20  122.04  3.000
 FWP  C22  C21  C20  119.56  3.000
 FWP  H4   C22  N23  116.01  3.000
 FWP  H4   C22  C21  119.59  3.000
 FWP  N23  C22  C21  124.40  3.000
 FWP  H5   C24  C25  118.41  3.000
 FWP  H5   C24  N23  117.44  3.000
 FWP  C25  C24  N23  124.15  3.000
 FWP  H6   C26  C27  120.72  3.000
 FWP  H6   C26  C25  119.07  3.000
 FWP  C27  C26  C25  120.21  3.000
 FWP  H7   C28  C27  118.39  3.000
 FWP  H7   C28  C19  120.33  3.000
 FWP  C27  C28  C19  121.28  3.000
 FWP  H10  C01  H9   108.75  3.000
 FWP  H10  C01  H8   108.80  3.000
 FWP  H9   C01  H8   108.74  3.000
 FWP  H10  C01  O02  111.91  3.000
 FWP  H9   C01  O02  111.95  3.000
 FWP  H8   C01  O02  106.58  3.000
 FWP  C30  C03  C04  120.14  3.000
 FWP  C04  C03  O02  115.37  3.000
 FWP  C30  C03  O02  124.49  3.000
 FWP  H11  C04  C05  121.71  3.000
 FWP  H11  C04  C03  118.40  3.000
 FWP  C05  C04  C03  119.89  3.000
 FWP  O31  C05  C06  115.20  3.000
 FWP  O31  C05  C04  123.95  3.000
 FWP  C06  C05  C04  120.84  3.000
 FWP  C29  C06  C07  122.65  3.000
 FWP  C07  C06  C05  119.43  3.000
 FWP  C29  C06  C05  117.91  3.000
 FWP  H13  C07  H12  106.20  3.000
 FWP  H13  C07  C08  111.61  3.000
 FWP  H12  C07  C08  107.88  3.000
 FWP  H13  C07  C06  109.56  3.000
 FWP  H12  C07  C06  109.91  3.000
 FWP  C08  C07  C06  111.52  3.000
 FWP  N10  C08  O09  121.75  3.000
 FWP  N10  C08  C07  117.88  3.000
 FWP  O09  C08  C07  120.33  3.000
 FWP  C11  N10  C08  125.97  3.000
 FWP  C11  N10  C15  111.09  3.000
 FWP  C08  N10  C15  120.40  3.000
 FWP  H15  C11  H14  106.78  3.000
 FWP  H15  C11  C12  109.76  3.000
 FWP  H14  C11  C12  109.55  3.000
 FWP  H15  C11  N10  112.17  3.000
 FWP  H14  C11  N10  108.36  3.000
 FWP  C12  C11  N10  110.13  3.000
 FWP  H17  C12  H16  108.61  3.000
 FWP  H17  C12  N13  111.76  3.000
 FWP  H16  C12  N13  109.81  3.000
 FWP  H17  C12  C11  109.14  3.000
 FWP  H16  C12  C11  109.12  3.000
 FWP  N13  C12  C11  108.37  3.000
 FWP  S16  N13  C14  115.84  3.000
 FWP  S16  N13  C12  119.05  3.000
 FWP  C14  N13  C12  114.35  3.000
 FWP  H19  C14  H18  108.19  3.000
 FWP  H19  C14  N13  109.85  3.000
 FWP  H18  C14  N13  110.94  3.000
 FWP  H19  C14  C15  108.57  3.000
 FWP  H18  C14  C15  109.55  3.000
 FWP  N13  C14  C15  109.70  3.000
 FWP  C19  S16  O18  109.82  3.000
 FWP  O18  S16  O17  118.84  3.000
 FWP  C19  S16  O17  106.80  3.000
 FWP  O17  S16  N13  106.73  3.000
 FWP  O18  S16  N13  107.69  3.000
 FWP  C19  S16  N13  106.28  3.000
 FWP  S16  C19  C28  116.34  3.000
 FWP  S16  C19  C20  122.91  3.000
 FWP  C28  C19  C20  120.67  3.000
 FWP  C24  N23  C22  117.21  3.000
 FWP  C26  C25  C24  120.31  3.000
 FWP  C26  C25  C20  121.11  3.000
 FWP  C24  C25  C20  118.59  3.000
 FWP  H20  C27  C28  119.30  3.000
 FWP  H20  C27  C26  120.96  3.000
 FWP  C28  C27  C26  119.74  3.000
 FWP  H21  C29  C30  118.61  3.000
 FWP  H21  C29  C06  118.88  3.000
 FWP  C30  C29  C06  122.51  3.000
 FWP  H22  C30  C29  119.16  3.000
 FWP  H22  C30  C03  122.13  3.000
 FWP  C29  C30  C03  118.71  3.000
 FWP  H25  C32  H24  108.73  3.000
 FWP  H25  C32  H23  108.69  3.000
 FWP  H24  C32  H23  108.86  3.000
 FWP  H25  C32  O31  106.34  3.000
 FWP  H24  C32  O31  112.01  3.000
 FWP  H23  C32  O31  112.09  3.000
 FWP  C32  O31  C05  119.20  3.000
 FWP  C03  O02  C01  118.30  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
 FWP  CONST_01  N23  C24  C25  C20     0.00   0.0  0
 FWP  CONST_02  C27  C26  C25  C20     0.00   0.0  0
 FWP  CONST_03  N23  C22  C21  C20     0.00   0.0  0
 FWP  CONST_04  C27  C28  C19  C20     0.00   0.0  0
 FWP  CONST_05  C24  N23  C22  C21     0.00   0.0  0
 FWP  CONST_06  C24  C25  C20  C21     0.00   0.0  0
 FWP  CONST_07  C26  C25  C20  C21   180.00   0.0  0
 FWP  CONST_08  C28  C19  C20  C21   180.00   0.0  0
 FWP  CONST_09  C25  C24  N23  C22     0.00   0.0  0
 FWP  CONST_10  C25  C20  C21  C22     0.00   0.0  0
 FWP  CONST_11  C19  C20  C21  C22   180.00   0.0  0
 FWP  CONST_12  C27  C26  C25  C24   180.00   0.0  0
 FWP  CONST_13  C19  C20  C25  C24   180.00   0.0  0
 FWP  CONST_14  N23  C24  C25  C26   180.00   0.0  0
 FWP  CONST_15  C19  C20  C25  C26     0.00   0.0  0
 FWP  CONST_16  C19  C28  C27  C26     0.00   0.0  0
 FWP  CONST_17  C25  C26  C27  C28     0.00   0.0  0
 FWP  CONST_18  C25  C20  C19  C28     0.00   0.0  0
 FWP  CONST_19  C06  C29  C30  C03     0.00   0.0  0
 FWP  CONST_20  C06  C05  C04  C03     0.00   0.0  0
 FWP  CONST_21  C29  C30  C03  C04     0.00   0.0  0
 FWP  CONST_22  C29  C06  C05  C04     0.00   0.0  0
 FWP  CONST_23  C30  C03  C04  C05     0.00   0.0  0
 FWP  CONST_24  C30  C29  C06  C05     0.00   0.0  0
 FWP  CONST_25  S16  C19  C20  C21     0.00   0.0  0
 FWP  CONST_26  C29  C30  C03  O02   180.00   0.0  0
 FWP  CONST_27  C05  C04  C03  O02   180.00   0.0  0
 FWP  CONST_28  O31  C05  C04  C03   180.00   0.0  0
 FWP  CONST_29  C07  C06  C05  C04   180.00   0.0  0
 FWP  CONST_30  C30  C29  C06  C07   180.00   0.0  0
 FWP  CONST_31  C25  C20  C19  S16   180.00   0.0  0
 FWP  CONST_32  C27  C28  C19  S16   180.00   0.0  0
 FWP  CONST_33  O31  C05  C06  C29   180.00   0.0  0
 FWP  CONST_34  H5   C24  C25  C20   180.00   0.0  0
 FWP  CONST_35  H6   C26  C25  C20   180.00   0.0  0
 FWP  CONST_36  H4   C22  C21  C20   180.00   0.0  0
 FWP  CONST_37  H7   C28  C19  C20   180.00   0.0  0
 FWP  CONST_38  H21  C29  C30  C03   180.00   0.0  0
 FWP  CONST_39  H22  C30  C03  C04   180.00   0.0  0
 FWP  CONST_40  H11  C04  C05  C06   180.00   0.0  0
 FWP  CONST_41  H3   C21  C20  C19     0.00   0.0  0
 FWP  CONST_42  H20  C27  C28  C19   180.00   0.0  0
 FWP  CONST_43  C07  C08  N10  C15   180.00   0.0  0
 FWP  CONST_44  O09  C08  N10  C15     0.00   0.0  0
 FWP  CONST_45  C11  N10  C08  C07     0.00   0.0  0
 FWP  CONST_46  C11  N10  C08  O09   180.00   0.0  0
 FWP  Var_01    C12  C11  N10  C15   -61.68  30.0  1
 FWP  Var_02    C12  N13  C14  C15    54.03  30.0  1
 FWP  Var_03    N13  C14  C15  N10   -54.46  30.0  1
 FWP  Var_04    N13  C12  C11  N10    57.11  30.0  1
 FWP  Var_05    C14  C15  N10  C11    59.92  30.0  1
 FWP  Var_06    C14  N13  C12  C11   -54.91  30.0  1
 FWP  Var_07    N13  S16  C19  C20   -78.10  30.0  2
 FWP  Var_08    C19  S16  N13  C12    85.42  30.0  3
 FWP  Var_09    C30  C03  O02  C01     0.37  30.0  2
 FWP  Var_10    C08  C07  C06  C05    67.64  30.0  2
 FWP  Var_11    N10  C08  C07  C06  -156.30  30.0  3
 FWP  Var_12    H8   C01  O02  C03  -179.67  30.0  3
 FWP  Var_13    H23  C32  O31  C05   -62.07  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
 FWP  plan-1  C03  0.020
 FWP  plan-1  C04  0.020
 FWP  plan-1  C05  0.020
 FWP  plan-1  C06  0.020
 FWP  plan-1  C07  0.020
 FWP  plan-1  C29  0.020
 FWP  plan-1  C30  0.020
 FWP  plan-1  H11  0.020
 FWP  plan-1  H21  0.020
 FWP  plan-1  H22  0.020
 FWP  plan-1  O31  0.020
 FWP  plan-1  O02  0.020
 FWP  plan-2  C20  0.020
 FWP  plan-2  C21  0.020
 FWP  plan-2  C22  0.020
 FWP  plan-2  C24  0.020
 FWP  plan-2  C26  0.020
 FWP  plan-2  C28  0.020
 FWP  plan-2  S16  0.020
 FWP  plan-2  C19  0.020
 FWP  plan-2  N23  0.020
 FWP  plan-2  C25  0.020
 FWP  plan-2  C27  0.020
 FWP  plan-2  H3   0.020
 FWP  plan-2  H4   0.020
 FWP  plan-2  H5   0.020
 FWP  plan-2  H6   0.020
 FWP  plan-2  H7   0.020
 FWP  plan-2  H20  0.020
 FWP  plan-3  C15  0.020
 FWP  plan-3  C07  0.020
 FWP  plan-3  C08  0.020
 FWP  plan-3  O09  0.020
 FWP  plan-3  N10  0.020
 FWP  plan-3  C11  0.020

