# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:42:40 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-carbamimidoyl-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)N[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
#
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
 LS5  LS5  N-carbamimidoyl-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide  ligand  40  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LS5
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
 LS5  N1    N  NR15  0  -0.766  -1.5930  -0.1071   5.2693
 LS5  C2    C  CR5   0   0.536  -1.6389  -0.2440   3.9110
 LS5  C3    C  CR5   0  -0.183  -0.2614  -0.0582   3.4379
 LS5  C4    C  CR16  0  -0.393   1.9066   0.4396   4.8032
 LS5  C5    C  CR16  0  -0.262   2.3754   0.6412   6.0984
 LS5  C6    C  CR16  0  -0.277   1.5055   0.5970   7.1835
 LS5  C7    C  CR16  0  -0.302   0.1461   0.3502   7.0058
 LS5  C8    C  CR56  0   0.376  -0.3054   0.1519   5.7154
 LS5  C9    C  CR56  0   0.071   0.5570   0.1926   4.6086
 LS5  O11   O  O     0  -0.488  -2.6432  -0.4760   3.2451
 LS5  C12   C  C1    0   0.016   0.1195  -0.1298   2.1374
 LS5  N17   N  NH1   0  -0.732  -0.7227  -0.3722   1.1168
 LS5  C20   C  CR6   0   0.438  -0.4045  -0.4783  -0.2232
 LS5  C21   C  CR16  0  -0.344  -1.4453  -0.7417  -1.1184
 LS5  C22   C  CR16  0  -0.211  -1.1966  -0.8729  -2.4692
 LS5  C23   C  CR6   0  -0.227   0.1035  -0.7394  -2.9404
 LS5  C24   C  CR16  0  -0.219   1.1488  -0.4744  -2.0620
 LS5  C25   C  CR16  0  -0.319   0.8994  -0.3423  -0.7114
 LS5  S30   S  S     0   1.375   0.4487  -0.8985  -4.6563
 LS5  O31   O  OS    0  -0.635  -0.6961  -1.5174  -5.2996
 LS5  O32   O  OS    0  -0.641   1.7730  -1.4642  -4.8279
 LS5  N33   N  NC1   0  -0.798   0.5905   0.6574  -5.2328
 LS5  C35   C  C     0   0.571  -0.4235   1.6279  -5.1159
 LS5  N36   N  N     0  -0.671  -1.6768   1.4129  -5.1462
 LS5  N37   N  NH2   0  -0.811   0.0781   2.8781  -4.9250
 LS5  H1N   H  HNR5  0   0.410  -2.4002  -0.1934   5.8672
 LS5  H41   H  HCR6  0   0.248   2.5924   0.4758   3.9660
 LS5  H51   H  HCR6  0   0.254   3.4277   0.8319   6.2623
 LS5  H61   H  HCR6  0   0.256   1.8872   0.7568   8.1833
 LS5  H71   H  HCR6  0   0.266  -0.5305   0.3145   7.8497
 LS5  H121  H  H     0   0.301   1.1618   0.0135   1.8850
 LS5  H17N  H  HNH1  0   0.428  -1.6971  -0.5007   1.3693
 LS5  H211  H  HCR6  0   0.288  -2.4581  -0.8525  -0.7517
 LS5  H221  H  HCR6  0   0.290  -2.0187  -1.0880  -3.1369
 LS5  H241  H  HCR6  0   0.293   2.1662  -0.3743  -2.4163
 LS5  H251  H  HCR6  0   0.294   1.7358  -0.1448  -0.0565
 LS5  H33N  H  HNC1  0   0.434   1.5493   0.9845  -5.2237
 LS5  H36N  H  H     0   0.339  -1.9079   0.4488  -5.3386
 LS5  H371  H  HNH2  0   0.397  -0.5465   3.6355  -5.1471
 LS5  H372  H  HNH2  0   0.399   1.0453   3.0661  -5.1292

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
 LS5  N1   C2    single    1.366  0.020  1.366
 LS5  N1   C8    single    1.387  0.020  1.387
 LS5  N1   H1N   single    0.860  0.020  1.020
 LS5  C2   C3    single    1.468  0.020  1.468
 LS5  C2   O11   double    1.227  0.020  1.227
 LS5  C3   C9    single    1.450  0.020  1.450
 LS5  C3   C12   double    1.357  0.020  1.357
 LS5  C4   C5    aromatic  1.392  0.020  1.392
 LS5  C4   C9    aromatic  1.386  0.020  1.386
 LS5  C4   H41   single    0.930  0.020  1.080
 LS5  C5   C6    aromatic  1.391  0.020  1.391
 LS5  C5   H51   single    0.930  0.020  1.080
 LS5  C6   C7    aromatic  1.393  0.020  1.393
 LS5  C6   H61   single    0.930  0.020  1.080
 LS5  C7   C8    aromatic  1.381  0.020  1.381
 LS5  C7   H71   single    0.930  0.020  1.080
 LS5  C8   C9    aromatic  1.404  0.020  1.404
 LS5  C12  N17   single    1.345  0.020  1.345
 LS5  C12  H121  single    0.930  0.020  1.080
 LS5  N17  C20   single    1.381  0.020  1.381
 LS5  N17  H17N  single    0.860  0.020  1.020
 LS5  C20  C21   aromatic  1.398  0.020  1.398
 LS5  C20  C25   aromatic  1.399  0.020  1.399
 LS5  C21  C22   aromatic  1.380  0.020  1.380
 LS5  C21  H211  single    0.930  0.020  1.080
 LS5  C22  C23   aromatic  1.389  0.020  1.389
 LS5  C22  H221  single    0.930  0.020  1.080
 LS5  C23  C24   aromatic  1.391  0.020  1.391
 LS5  C23  S30   single    1.758  0.020  1.758
 LS5  C24  C25   aromatic  1.380  0.020  1.380
 LS5  C24  H241  single    0.930  0.020  1.080
 LS5  C25  H251  single    0.930  0.020  1.080
 LS5  S30  O31   double    1.452  0.020  1.452
 LS5  S30  O32   double    1.450  0.020  1.450
 LS5  S30  N33   single    1.665  0.020  1.665
 LS5  N33  C35   single    1.409  0.020  1.409
 LS5  N33  H33N  single    0.890  0.020  1.040
 LS5  C35  N36   double    1.272  0.020  1.272
 LS5  C35  N37   single    1.361  0.020  1.361
 LS5  N36  H36N  single    0.890  0.020  1.040
 LS5  N37  H371  single    0.890  0.020  1.040
 LS5  N37  H372  single    0.890  0.020  1.040

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
 LS5  H1N   N1   C8    124.65  3.000
 LS5  H1N   N1   C2    123.65  3.000
 LS5  C8    N1   C2    111.70  3.000
 LS5  O11   C2   C3    128.09  3.000
 LS5  O11   C2   N1    125.88  3.000
 LS5  C3    C2   N1    106.03  3.000
 LS5  C12   C3   C9    128.63  3.000
 LS5  C12   C3   C2    124.44  3.000
 LS5  C9    C3   C2    106.93  3.000
 LS5  H41   C4   C9    120.94  3.000
 LS5  H41   C4   C5    120.08  3.000
 LS5  C9    C4   C5    118.98  3.000
 LS5  H51   C5   C6    119.70  3.000
 LS5  H51   C5   C4    119.60  3.000
 LS5  C6    C5   C4    120.69  3.000
 LS5  H61   C6   C7    119.23  3.000
 LS5  H61   C6   C5    119.69  3.000
 LS5  C7    C6   C5    121.08  3.000
 LS5  H71   C7   C8    121.29  3.000
 LS5  H71   C7   C6    121.10  3.000
 LS5  C8    C7   C6    117.61  3.000
 LS5  C9    C8   C7    122.11  3.000
 LS5  C9    C8   N1    108.79  3.000
 LS5  C7    C8   N1    129.09  3.000
 LS5  C8    C9   C4    119.52  3.000
 LS5  C8    C9   C3    106.55  3.000
 LS5  C4    C9   C3    133.93  3.000
 LS5  H121  C12  N17   116.75  3.000
 LS5  H121  C12  C3    119.14  3.000
 LS5  N17   C12  C3    124.11  3.000
 LS5  H17N  N17  C20   116.93  3.000
 LS5  H17N  N17  C12   115.80  3.000
 LS5  C20   N17  C12   127.27  3.000
 LS5  C25   C20  C21   119.27  3.000
 LS5  C25   C20  N17   123.08  3.000
 LS5  C21   C20  N17   117.65  3.000
 LS5  H211  C21  C22   119.37  3.000
 LS5  H211  C21  C20   119.92  3.000
 LS5  C22   C21  C20   120.71  3.000
 LS5  H221  C22  C23   121.43  3.000
 LS5  H221  C22  C21   119.13  3.000
 LS5  C23   C22  C21   119.44  3.000
 LS5  S30   C23  C24   119.09  3.000
 LS5  S30   C23  C22   120.41  3.000
 LS5  C24   C23  C22   120.49  3.000
 LS5  H241  C24  C25   118.80  3.000
 LS5  H241  C24  C23   121.17  3.000
 LS5  C25   C24  C23   120.04  3.000
 LS5  H251  C25  C24   118.09  3.000
 LS5  H251  C25  C20   121.86  3.000
 LS5  C24   C25  C20   120.05  3.000
 LS5  N33   S30  O32   104.22  3.000
 LS5  N33   S30  O31   108.18  3.000
 LS5  O32   S30  O31   120.09  3.000
 LS5  N33   S30  C23   105.68  3.000
 LS5  O32   S30  C23   109.28  3.000
 LS5  O31   S30  C23   108.44  3.000
 LS5  H33N  N33  C35   117.26  3.000
 LS5  H33N  N33  S30   112.28  3.000
 LS5  C35   N33  S30   123.62  3.000
 LS5  N37   C35  N36   121.46  3.000
 LS5  N37   C35  N33   112.29  3.000
 LS5  N36   C35  N33   126.22  3.000
 LS5  H36N  N36  C35   113.04  3.000
 LS5  H372  N37  H371  114.27  3.000
 LS5  H372  N37  C35   119.84  3.000
 LS5  H371  N37  C35   115.58  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
 LS5  CONST_01  C7    C6   C5   C4     0.00   0.0  0
 LS5  CONST_02  C7    C8   C9   C4     0.00   0.0  0
 LS5  CONST_03  C8    C9   C4   C5     0.00   0.0  0
 LS5  CONST_04  C8    C7   C6   C5     0.00   0.0  0
 LS5  CONST_05  C9    C4   C5   C6     0.00   0.0  0
 LS5  CONST_06  C9    C8   C7   C6     0.00   0.0  0
 LS5  CONST_07  C23   C22  C21  C20    0.00   0.0  0
 LS5  CONST_08  C23   C24  C25  C20    0.00   0.0  0
 LS5  CONST_09  C24   C25  C20  C21    0.00   0.0  0
 LS5  CONST_10  C24   C23  C22  C21    0.00   0.0  0
 LS5  CONST_11  C25   C20  C21  C22    0.00   0.0  0
 LS5  CONST_12  C25   C24  C23  C22    0.00   0.0  0
 LS5  CONST_13  C8    N1   C2   C3     0.00   0.0  0
 LS5  CONST_14  C22   C21  C20  N17  180.00   0.0  0
 LS5  CONST_15  C24   C25  C20  N17  180.00   0.0  0
 LS5  CONST_16  S30   C23  C22  C21  180.00   0.0  0
 LS5  CONST_17  S30   C23  C24  C25  180.00   0.0  0
 LS5  CONST_18  O11   C2   N1   C8   180.00   0.0  0
 LS5  CONST_19  H71   C7   C8   N1     0.00   0.0  0
 LS5  CONST_20  H41   C4   C9   C3     0.00   0.0  0
 LS5  CONST_21  H61   C6   C5   C4   180.00   0.0  0
 LS5  CONST_22  H51   C5   C6   C7   180.00   0.0  0
 LS5  CONST_23  H221  C22  C21  C20  180.00   0.0  0
 LS5  CONST_24  H241  C24  C25  C20  180.00   0.0  0
 LS5  CONST_25  H251  C25  C20  C21  180.00   0.0  0
 LS5  CONST_26  H211  C21  C22  C23  180.00   0.0  0
 LS5  CONST_27  H1N   N1   C2   C3   180.00   0.0  0
 LS5  CONST_28  C20   N17  C12  C3   180.00   0.0  0
 LS5  CONST_29  C21   C20  N17  C12  180.00   0.0  0
 LS5  CONST_30  C25   C20  N17  C12    0.00   0.0  0
 LS5  CONST_31  H17N  N17  C20  C21    0.00   0.0  0
 LS5  CONST_32  H121  C12  N17  C20    0.00   0.0  0
 LS5  CONST_35  H36N  N36  C35  N33    0.00   0.0  0
 LS5  CONST_38  H33N  N33  C35  N36  180.00   0.0  0
 LS5  Var_01    N17   C12  C3   C2     0.46  30.0  2
 LS5  Var_02    O31   S30  C23  C22  -15.39  30.0  2
 LS5  Var_03    C35   N33  S30  C23  -57.19  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
 LS5  plan-1  N17   0.020
 LS5  plan-1  C20   0.020
 LS5  plan-1  C21   0.020
 LS5  plan-1  C22   0.020
 LS5  plan-1  C23   0.020
 LS5  plan-1  C24   0.020
 LS5  plan-1  C25   0.020
 LS5  plan-1  S30   0.020
 LS5  plan-1  H211  0.020
 LS5  plan-1  H221  0.020
 LS5  plan-1  H241  0.020
 LS5  plan-1  H251  0.020
 LS5  plan-2  N1    0.020
 LS5  plan-2  C2    0.020
 LS5  plan-2  C3    0.020
 LS5  plan-2  C4    0.020
 LS5  plan-2  C5    0.020
 LS5  plan-2  C6    0.020
 LS5  plan-2  C7    0.020
 LS5  plan-2  C8    0.020
 LS5  plan-2  C9    0.020
 LS5  plan-2  O11   0.020
 LS5  plan-2  C12   0.020
 LS5  plan-2  H1N   0.020
 LS5  plan-2  H41   0.020
 LS5  plan-2  H51   0.020
 LS5  plan-2  H61   0.020
 LS5  plan-2  H71   0.020
 LS5  plan-3  C12   0.020
 LS5  plan-3  N17   0.020
 LS5  plan-3  C20   0.020
 LS5  plan-3  H17N  0.020
 LS5  plan-4  S30   0.020
 LS5  plan-4  N33   0.020
 LS5  plan-4  C35   0.020
 LS5  plan-4  N36   0.020
 LS5  plan-4  N37   0.020
 LS5  plan-4  H33N  0.020
 LS5  plan-4  H36N  0.020
 LS5  plan-4  H371  0.020
 LS5  plan-4  H372  0.020

