# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 02:35:39 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl
#
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
 FWV  FWV  N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide  ligand  48  30  .  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_FWV
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
 FWV  C10   C   C     0   0.714  -1.1850   2.1989   0.0789
 FWV  N12   N   NT    0  -0.478  -0.3943   2.7094   1.0772
 FWV  C13   C   CH2   0  -0.381   0.0112   1.9540   2.2475
 FWV  C17   C   CH2   0  -0.337   0.6727   3.6128   0.6852
 FWV  C21   C   CR6   0  -0.278   3.5664   0.0726  -0.1743
 FWV  C22   C   CR66  0   0.272   2.9828  -1.2254  -0.0775
 FWV  C24   C   CR16  0  -0.074   2.0417  -3.1489   1.0182
 FWV  C26   C   CR16  0  -0.076   2.1748  -3.2100  -1.2397
 FWV  C28   C   CR16  0  -0.278   3.1316  -1.3637  -2.5326
 FWV  C02   C   CR6   0  -0.010  -2.9540  -1.6184  -1.9072
 FWV  C03   C   CR16  0  -0.225  -4.0308  -1.0308  -2.5508
 FWV  C04   C   CR16  0  -0.263  -4.4009   0.2625  -2.2173
 FWV  C05   C   CR16  0  -0.276  -3.7103   0.9630  -1.2432
 FWV  C06   C   CR6   0   0.402  -2.6251   0.3847  -0.5972
 FWV  C07   C   CR6   0  -0.051  -2.2416  -0.9135  -0.9418
 FWV  CL08  CL  CL    0  -0.070  -0.8773  -1.6322  -0.1768
 FWV  N09   N   NH1   0  -0.777  -1.9195   1.0827   0.3932
 FWV  O11   O   O     0  -0.505  -1.2628   2.7185  -1.0221
 FWV  C14   C   CH2   0  -0.301   1.2199   1.0892   1.9361
 FWV  N15   N   N     0  -0.567   2.3016   1.9280   1.4089
 FWV  C16   C   CH2   0  -0.310   1.9202   2.8270   0.3104
 FWV  S18   S   S     0   1.381   3.7680   1.1707   1.2194
 FWV  O19   O   OS    0  -0.641   4.0186   0.4011   2.4251
 FWV  O20   O   OS    0  -0.640   4.7205   2.1956   0.8311
 FWV  C23   C   CR16  0  -0.395   2.6001  -1.9037   1.1040
 FWV  N25   N   N     0  -0.398   1.8211  -3.8084  -0.1384
 FWV  C27   C   CR66  0  -0.015   2.7654  -1.9249  -1.2926
 FWV  C29   C   CR16  0  -0.252   3.7120  -0.1296  -2.5843
 FWV  C30   C   CR16  0  -0.225   3.9251   0.5897  -1.3962
 FWV  H1    H   HCH2  0   0.288   0.2554   2.6685   3.0353
 FWV  H2    H   HCH2  0   0.285  -0.7914   1.3397   2.6510
 FWV  H3    H   HCH2  0   0.286   0.3704   4.2264  -0.1580
 FWV  H4    H   HCH2  0   0.268   0.8797   4.2804   1.5236
 FWV  H5    H   HCR6  0   0.276   1.7526  -3.6676   1.9242
 FWV  H6    H   HCR6  0   0.277   2.0060  -3.7391  -2.1734
 FWV  H7    H   HCR6  0   0.278   2.9499  -1.9273  -3.4393
 FWV  H8    H   HCR6  0   0.291  -4.5748  -1.5851  -3.3029
 FWV  H9    H   HCR6  0   0.278  -5.2442   0.7207  -2.7150
 FWV  H10   H   HCR6  0   0.279  -4.0180   1.9617  -0.9670
 FWV  H11   H   HNH1  0   0.410  -1.7506   0.5882   1.2531
 FWV  H12   H   HCH2  0   0.291   1.5525   0.6048   2.8520
 FWV  H13   H   HCH2  0   0.232   0.9300   0.3087   1.2221
 FWV  H14   H   HCH2  0   0.244   1.7234   2.2699  -0.6142
 FWV  H15   H   HCH2  0   0.288   2.7321   3.5260   0.1217
 FWV  H16   H   HCR6  0   0.285   2.7502  -1.4758   2.0808
 FWV  H17   H   HCR6  0   0.283   4.0044   0.3085  -3.5279
 FWV  H18   H   HCR6  0   0.303   4.3798   1.5684  -1.4628
 FWV  CL01  CL  CL    0  -0.091  -2.4883  -3.2223  -2.3285

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
 FWV  O19  S18   double    1.452  0.020  1.452
 FWV  O20  S18   double    1.452  0.020  1.452
 FWV  S18  N15   single    1.661  0.020  1.661
 FWV  S18  C21   single    1.786  0.020  1.786
 FWV  N15  C14   single    1.467  0.020  1.467
 FWV  N15  C16   single    1.470  0.020  1.470
 FWV  C13  C14   single    1.518  0.020  1.518
 FWV  C13  N12   single    1.451  0.020  1.451
 FWV  C30  C21   aromatic  1.375  0.020  1.375
 FWV  C30  C29   aromatic  1.405  0.020  1.405
 FWV  C21  C22   aromatic  1.426  0.020  1.426
 FWV  C17  C16   single    1.521  0.020  1.521
 FWV  C17  N12   single    1.452  0.020  1.452
 FWV  N12  C10   single    1.372  0.020  1.372
 FWV  C29  C28   aromatic  1.365  0.020  1.365
 FWV  C22  C23   aromatic  1.415  0.020  1.415
 FWV  C22  C27   aromatic  1.419  0.020  1.419
 FWV  C23  C24   aromatic  1.367  0.020  1.367
 FWV  C28  C27   aromatic  1.410  0.020  1.410
 FWV  C10  O11   double    1.220  0.020  1.220
 FWV  C10  N09   single    1.373  0.020  1.373
 FWV  C27  C26   aromatic  1.415  0.020  1.415
 FWV  C24  N25   aromatic  1.350  0.020  1.350
 FWV  N09  C06   single    1.402  0.020  1.402
 FWV  C26  N25   aromatic  1.302  0.020  1.302
 FWV  C05  C06   aromatic  1.389  0.020  1.389
 FWV  C05  C04   aromatic  1.384  0.020  1.384
 FWV  C06  C07   aromatic  1.397  0.020  1.397
 FWV  C04  C03   aromatic  1.386  0.020  1.386
 FWV  C07  CL08  single    1.721  0.020  1.721
 FWV  C07  C02   aromatic  1.392  0.020  1.392
 FWV  C03  C02   aromatic  1.385  0.020  1.385
 FWV  C02  CL01  single    1.723  0.020  1.723
 FWV  C13  H1    single    0.970  0.020  1.090
 FWV  C13  H2    single    0.970  0.020  1.090
 FWV  C17  H3    single    0.970  0.020  1.090
 FWV  C17  H4    single    0.970  0.020  1.090
 FWV  C24  H5    single    0.930  0.020  1.080
 FWV  C26  H6    single    0.930  0.020  1.080
 FWV  C28  H7    single    0.930  0.020  1.080
 FWV  C03  H8    single    0.930  0.020  1.080
 FWV  C04  H9    single    0.930  0.020  1.080
 FWV  C05  H10   single    0.930  0.020  1.080
 FWV  N09  H11   single    0.860  0.020  1.020
 FWV  C14  H12   single    0.970  0.020  1.090
 FWV  C14  H13   single    0.970  0.020  1.090
 FWV  C16  H14   single    0.970  0.020  1.090
 FWV  C16  H15   single    0.970  0.020  1.090
 FWV  C23  H16   single    0.930  0.020  1.080
 FWV  C29  H17   single    0.930  0.020  1.080
 FWV  C30  H18   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
 FWV  O11   C10  N09   121.26  3.000
 FWV  N09   C10  N12   116.38  3.000
 FWV  O11   C10  N12   122.34  3.000
 FWV  C17   N12  C13   109.65  3.000
 FWV  C17   N12  C10   117.30  3.000
 FWV  C13   N12  C10   123.66  3.000
 FWV  H2    C13  H1    105.48  3.000
 FWV  H2    C13  C14   109.97  3.000
 FWV  H1    C13  C14   110.05  3.000
 FWV  H2    C13  N12   112.76  3.000
 FWV  H1    C13  N12   107.70  3.000
 FWV  C14   C13  N12   110.71  3.000
 FWV  H4    C17  H3    107.68  3.000
 FWV  H4    C17  C16   110.46  3.000
 FWV  H3    C17  C16   109.20  3.000
 FWV  H4    C17  N12   108.22  3.000
 FWV  H3    C17  N12   110.90  3.000
 FWV  C16   C17  N12   110.35  3.000
 FWV  C30   C21  S18   115.66  3.000
 FWV  C30   C21  C22   120.62  3.000
 FWV  S18   C21  C22   123.56  3.000
 FWV  C27   C22  C23   115.92  3.000
 FWV  C27   C22  C21   116.95  3.000
 FWV  C23   C22  C21   127.12  3.000
 FWV  H5    C24  N25   116.05  3.000
 FWV  H5    C24  C23   119.51  3.000
 FWV  N25   C24  C23   124.44  3.000
 FWV  H6    C26  C27   118.36  3.000
 FWV  H6    C26  N25   117.44  3.000
 FWV  C27   C26  N25   124.20  3.000
 FWV  H7    C28  C29   120.68  3.000
 FWV  H7    C28  C27   119.06  3.000
 FWV  C29   C28  C27   120.25  3.000
 FWV  C07   C02  C03   120.36  3.000
 FWV  C03   C02  CL01  119.44  3.000
 FWV  C07   C02  CL01  120.19  3.000
 FWV  H8    C03  C04   120.77  3.000
 FWV  H8    C03  C02   119.79  3.000
 FWV  C04   C03  C02   119.44  3.000
 FWV  H9    C04  C05   119.90  3.000
 FWV  H9    C04  C03   119.54  3.000
 FWV  C05   C04  C03   120.55  3.000
 FWV  H10   C05  C06   119.23  3.000
 FWV  H10   C05  C04   120.35  3.000
 FWV  C06   C05  C04   120.42  3.000
 FWV  N09   C06  C07   119.92  3.000
 FWV  C07   C06  C05   119.13  3.000
 FWV  N09   C06  C05   120.96  3.000
 FWV  CL08  C07  C06   119.73  3.000
 FWV  CL08  C07  C02   120.17  3.000
 FWV  C06   C07  C02   120.09  3.000
 FWV  H11   N09  C06   116.33  3.000
 FWV  H11   N09  C10   120.36  3.000
 FWV  C06   N09  C10   120.82  3.000
 FWV  H13   C14  H12   108.18  3.000
 FWV  H13   C14  N15   111.58  3.000
 FWV  H12   C14  N15   109.37  3.000
 FWV  H13   C14  C13   109.17  3.000
 FWV  H12   C14  C13   108.92  3.000
 FWV  N15   C14  C13   109.57  3.000
 FWV  S18   N15  C16   115.00  3.000
 FWV  C16   N15  C14   115.28  3.000
 FWV  S18   N15  C14   115.54  3.000
 FWV  H15   C16  H14   108.30  3.000
 FWV  H15   C16  N15   109.21  3.000
 FWV  H14   C16  N15   111.46  3.000
 FWV  H15   C16  C17   108.83  3.000
 FWV  H14   C16  C17   108.83  3.000
 FWV  N15   C16  C17   110.16  3.000
 FWV  O20   S18  O19   118.87  3.000
 FWV  O20   S18  N15   106.73  3.000
 FWV  O19   S18  N15   107.41  3.000
 FWV  N15   S18  C21   105.65  3.000
 FWV  O20   S18  C21   107.42  3.000
 FWV  O19   S18  C21   109.97  3.000
 FWV  H16   C23  C24   118.40  3.000
 FWV  H16   C23  C22   121.94  3.000
 FWV  C24   C23  C22   119.64  3.000
 FWV  C26   N25  C24   117.12  3.000
 FWV  C28   C27  C26   120.18  3.000
 FWV  C26   C27  C22   118.66  3.000
 FWV  C28   C27  C22   121.15  3.000
 FWV  H17   C29  C30   119.33  3.000
 FWV  H17   C29  C28   120.97  3.000
 FWV  C30   C29  C28   119.70  3.000
 FWV  H18   C30  C29   118.37  3.000
 FWV  H18   C30  C21   120.33  3.000
 FWV  C29   C30  C21   121.30  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
 FWV  CONST_01  C28   C29  C30  C21     0.00   0.0  0
 FWV  CONST_02  C24   C23  C22  C21   180.00   0.0  0
 FWV  CONST_03  C28   C27  C22  C21     0.00   0.0  0
 FWV  CONST_04  C26   C27  C22  C21   180.00   0.0  0
 FWV  CONST_05  C29   C30  C21  C22     0.00   0.0  0
 FWV  CONST_06  N25   C24  C23  C22     0.00   0.0  0
 FWV  CONST_07  C29   C28  C27  C22     0.00   0.0  0
 FWV  CONST_08  N25   C26  C27  C22     0.00   0.0  0
 FWV  CONST_09  C27   C22  C23  C24     0.00   0.0  0
 FWV  CONST_10  C27   C26  N25  C24     0.00   0.0  0
 FWV  CONST_11  C23   C22  C27  C26     0.00   0.0  0
 FWV  CONST_12  C29   C28  C27  C26   180.00   0.0  0
 FWV  CONST_13  C23   C24  N25  C26     0.00   0.0  0
 FWV  CONST_14  C23   C22  C27  C28   180.00   0.0  0
 FWV  CONST_15  N25   C26  C27  C28   180.00   0.0  0
 FWV  CONST_16  C05   C06  C07  C02     0.00   0.0  0
 FWV  CONST_17  C05   C04  C03  C02     0.00   0.0  0
 FWV  CONST_18  C06   C05  C04  C03     0.00   0.0  0
 FWV  CONST_19  C06   C07  C02  C03     0.00   0.0  0
 FWV  CONST_20  C07   C06  C05  C04     0.00   0.0  0
 FWV  CONST_21  C07   C02  C03  C04     0.00   0.0  0
 FWV  CONST_22  C30   C21  C22  C23   180.00   0.0  0
 FWV  CONST_23  C30   C21  C22  C27     0.00   0.0  0
 FWV  CONST_24  C30   C29  C28  C27     0.00   0.0  0
 FWV  CONST_25  C06   C07  C02  CL01  180.00   0.0  0
 FWV  CONST_26  C04   C03  C02  CL01  180.00   0.0  0
 FWV  CONST_27  N09   C06  C07  C02   180.00   0.0  0
 FWV  CONST_28  CL08  C07  C02  C03   180.00   0.0  0
 FWV  CONST_29  N09   C06  C05  C04   180.00   0.0  0
 FWV  CONST_30  CL08  C07  C06  C05   180.00   0.0  0
 FWV  CONST_31  C29   C30  C21  S18   180.00   0.0  0
 FWV  CONST_32  C23   C22  C21  S18     0.00   0.0  0
 FWV  CONST_33  C27   C22  C21  S18   180.00   0.0  0
 FWV  CONST_34  H17   C29  C30  C21   180.00   0.0  0
 FWV  CONST_35  H16   C23  C22  C21     0.00   0.0  0
 FWV  CONST_36  H18   C30  C21  C22   180.00   0.0  0
 FWV  CONST_37  H5    C24  C23  C22   180.00   0.0  0
 FWV  CONST_38  H7    C28  C27  C22   180.00   0.0  0
 FWV  CONST_39  H6    C26  C27  C22   180.00   0.0  0
 FWV  CONST_40  H9    C04  C03  C02   180.00   0.0  0
 FWV  CONST_41  H10   C05  C04  C03   180.00   0.0  0
 FWV  CONST_42  H8    C03  C04  C05   180.00   0.0  0
 FWV  CONST_47  C06   N09  C10  N12   180.00   0.0  0
 FWV  CONST_51  O11   C10  N09  C06     0.00   0.0  0
 FWV  Var_01    N15   C14  C13  N12    55.43  30.0  1
 FWV  Var_02    N15   C16  C17  N12   -54.48  30.0  1
 FWV  Var_03    C16   N15  C14  C13   -50.26  30.0  1
 FWV  Var_04    C16   C17  N12  C13    61.86  30.0  1
 FWV  Var_05    C14   N15  C16  C17    50.05  30.0  1
 FWV  Var_06    C14   C13  N12  C17   -62.64  30.0  1
 FWV  Var_07    N15   S18  C21  C22   -82.62  30.0  1

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
 FWV  plan-1  C02   0.020
 FWV  plan-1  C03   0.020
 FWV  plan-1  C04   0.020
 FWV  plan-1  C05   0.020
 FWV  plan-1  C06   0.020
 FWV  plan-1  C07   0.020
 FWV  plan-1  CL08  0.020
 FWV  plan-1  N09   0.020
 FWV  plan-1  H8    0.020
 FWV  plan-1  H9    0.020
 FWV  plan-1  H10   0.020
 FWV  plan-1  CL01  0.020
 FWV  plan-2  C21   0.020
 FWV  plan-2  C22   0.020
 FWV  plan-2  C24   0.020
 FWV  plan-2  C26   0.020
 FWV  plan-2  C28   0.020
 FWV  plan-2  S18   0.020
 FWV  plan-2  C23   0.020
 FWV  plan-2  N25   0.020
 FWV  plan-2  C27   0.020
 FWV  plan-2  C29   0.020
 FWV  plan-2  C30   0.020
 FWV  plan-2  H5    0.020
 FWV  plan-2  H6    0.020
 FWV  plan-2  H7    0.020
 FWV  plan-2  H16   0.020
 FWV  plan-2  H17   0.020
 FWV  plan-2  H18   0.020
 FWV  plan-3  C10   0.020
 FWV  plan-3  N12   0.020
 FWV  plan-3  C13   0.020
 FWV  plan-3  C17   0.020
 FWV  plan-3  C06   0.020
 FWV  plan-3  N09   0.020
 FWV  plan-3  O11   0.020
 FWV  plan-3  H11   0.020

