# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 12:07:08 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(ccc1[N+]([O-])=O)/C=N/NC(=O)Cc2c[nH]c3ccccc23
#
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
 FKW  FKW  2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide  ligand  39  25  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FKW
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
 FKW  C1    C  CR16   0  -0.268   5.0136   1.5385   1.9841
 FKW  N1    N  NR15   0  -0.687   6.3540  -0.2962  -1.4287
 FKW  C2    C  CR16   0  -0.369   4.3051   0.5350   1.3525
 FKW  N2    N  NH1    0  -0.515   0.7990  -1.4163  -0.1291
 FKW  C3    C  CR56   0   0.044   4.8347  -0.0391   0.1918
 FKW  N3    N  N      0  -0.165  -0.3809  -0.8193  -0.3068
 FKW  C4    C  CR5    0   0.040   4.3878  -1.0710  -0.6934
 FKW  N4    N  N      1   0.364  -6.5029   1.1005  -0.1763
 FKW  C5    C  CR15   0  -0.081   5.3455  -1.1883  -1.6588
 FKW  C6    C  CR56   0   0.353   6.0741   0.4224  -0.3030
 FKW  C7    C  CR16   0  -0.304   6.7926   1.4351   0.3311
 FKW  C8    C  CR16   0  -0.284   6.2460   1.9831   1.4763
 FKW  C9    C  CH2    0  -0.736   3.1291  -1.8531  -0.5683
 FKW  C10   C  C      0   0.567   1.8956  -1.0137  -0.8389
 FKW  C11   C  C1     0  -0.070  -1.3722  -1.2400   0.3698
 FKW  C12   C  CR6    0   0.094  -2.6844  -0.6213   0.2133
 FKW  C13   C  CR16   0  -0.301  -2.9026   0.4387  -0.6835
 FKW  C14   C  CR16   0  -0.278  -4.1527   0.9845  -0.7927
 FKW  C15   C  CR6    0   0.156  -5.2147   0.4951  -0.0217
 FKW  C16   C  CR6    0   0.392  -5.0173  -0.5666   0.8809
 FKW  C17   C  CR16   0  -0.409  -3.7313  -1.1055   0.9759
 FKW  O1    O  O      0  -0.434   1.8699  -0.0920  -1.6227
 FKW  O2    O  OH1    0  -0.601  -5.9522  -1.0991   1.6528
 FKW  O3    O  O      0  -0.368  -6.6348   2.0208  -0.9434
 FKW  O4    O  O     -1  -0.431  -7.4350   0.6568   0.4832
 FKW  H1    H  HCR6   0   0.246   4.6181   1.9919   2.8838
 FKW  H5    H  HNR5   0   0.409   7.1791  -0.2033  -1.9966
 FKW  H2    H  HCR6   0   0.238   3.3556   0.1981   1.7528
 FKW  H21   H  HNH1   0   0.415   0.8799  -2.1893   0.5232
 FKW  H4    H  HCR5   0   0.285   5.3833  -1.8536  -2.5074
 FKW  H6    H  HCR6   0   0.259   7.7433   1.7790  -0.0561
 FKW  H7    H  HCR6   0   0.249   6.7797   2.7699   1.9936
 FKW  H91   H  HCH2   0   0.308   3.1204  -2.6716  -1.2954
 FKW  H92   H  HCH2   0   0.278   3.0590  -2.3269   0.4157
 FKW  H112  H  H      0   0.257  -1.2911  -2.0640   1.0812
 FKW  H131  H  HCR6   0   0.274  -2.0911   0.8211  -1.2853
 FKW  H142  H  HCR6   0   0.303  -4.3199   1.7994  -1.4818
 FKW  H171  H  HCR6   0   0.286  -3.5734  -1.9231   1.6687
 FKW  H3    H  HOH1   0   0.484  -6.7985  -0.6443   1.4854

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
 FKW  C7   C8    aromatic  1.382  0.020  1.382
 FKW  C7   C6    aromatic  1.394  0.020  1.394
 FKW  C8   C1    aromatic  1.405  0.020  1.405
 FKW  C6   N1    aromatic  1.365  0.020  1.365
 FKW  C6   C3    aromatic  1.412  0.020  1.412
 FKW  C1   C2    aromatic  1.381  0.020  1.381
 FKW  N1   C5    aromatic  1.366  0.020  1.366
 FKW  C3   C2    aromatic  1.399  0.020  1.399
 FKW  C3   C4    aromatic  1.431  0.020  1.431
 FKW  C5   C4    aromatic  1.365  0.020  1.365
 FKW  C4   C9    single    1.487  0.020  1.487
 FKW  O1   C10   double    1.210  0.020  1.210
 FKW  C9   C10   single    1.516  0.020  1.516
 FKW  C10  N2    single    1.367  0.020  1.367
 FKW  N2   N3    single    1.334  0.020  1.334
 FKW  N3   C11   double    1.272  0.020  1.272
 FKW  C11  C12   single    1.459  0.020  1.459
 FKW  C17  C12   aromatic  1.383  0.020  1.383
 FKW  C17  C16   aromatic  1.398  0.020  1.398
 FKW  O2   C16   single    1.324  0.020  1.324
 FKW  C12  C13   aromatic  1.406  0.020  1.406
 FKW  C16  C15   aromatic  1.407  0.020  1.407
 FKW  C13  C14   aromatic  1.368  0.020  1.368
 FKW  C15  C14   aromatic  1.401  0.020  1.401
 FKW  C15  N4    single    1.432  0.020  1.432
 FKW  N4   O3    double    1.205  0.020  1.205
 FKW  N4   O4    single    1.225  0.020  1.225
 FKW  C1   H1    single    0.930  0.020  1.080
 FKW  N1   H5    single    0.860  0.020  1.020
 FKW  C2   H2    single    0.930  0.020  1.080
 FKW  N2   H21   single    0.860  0.020  1.020
 FKW  C5   H4    single    0.930  0.020  1.080
 FKW  C7   H6    single    0.930  0.020  1.080
 FKW  C8   H7    single    0.930  0.020  1.080
 FKW  C9   H91   single    0.970  0.020  1.090
 FKW  C9   H92   single    0.970  0.020  1.090
 FKW  C11  H112  single    0.930  0.020  1.080
 FKW  C13  H131  single    0.930  0.020  1.080
 FKW  C14  H142  single    0.930  0.020  1.080
 FKW  C17  H171  single    0.930  0.020  1.080
 FKW  O2   H3    single    0.850  0.020  0.980

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
 FKW  H1    C1   C8   119.23  3.000
 FKW  H1    C1   C2   119.80  3.000
 FKW  C8    C1   C2   120.97  3.000
 FKW  H5    N1   C6   125.83  3.000
 FKW  H5    N1   C5   124.81  3.000
 FKW  C6    N1   C5   109.36  3.000
 FKW  H2    C2   C3   120.69  3.000
 FKW  H2    C2   C1   120.41  3.000
 FKW  C3    C2   C1   118.90  3.000
 FKW  H21   N2   C10  119.62  3.000
 FKW  H21   N2   N3   119.80  3.000
 FKW  C10   N2   N3   120.56  3.000
 FKW  C6    C3   C4   107.04  3.000
 FKW  C4    C3   C2   133.70  3.000
 FKW  C6    C3   C2   119.27  3.000
 FKW  C11   N3   N2   118.06  3.000
 FKW  C9    C4   C5   127.45  3.000
 FKW  C9    C4   C3   126.26  3.000
 FKW  C5    C4   C3   106.28  3.000
 FKW  O4    N4   O3   122.41  3.000
 FKW  O4    N4   C15  118.25  3.000
 FKW  O3    N4   C15  119.34  3.000
 FKW  H4    C5   C4   129.34  3.000
 FKW  H4    C5   N1   120.61  3.000
 FKW  C4    C5   N1   110.04  3.000
 FKW  C7    C6   C3   122.03  3.000
 FKW  C3    C6   N1   107.28  3.000
 FKW  C7    C6   N1   130.70  3.000
 FKW  H6    C7   C8   121.18  3.000
 FKW  H6    C7   C6   121.37  3.000
 FKW  C8    C7   C6   117.45  3.000
 FKW  H7    C8   C7   119.29  3.000
 FKW  H7    C8   C1   119.32  3.000
 FKW  C7    C8   C1   121.39  3.000
 FKW  H92   C9   H91  105.84  3.000
 FKW  H92   C9   C10  110.37  3.000
 FKW  H91   C9   C10  106.79  3.000
 FKW  H92   C9   C4   110.95  3.000
 FKW  H91   C9   C4   110.12  3.000
 FKW  C10   C9   C4   112.48  3.000
 FKW  O1    C10  C9   123.68  3.000
 FKW  C9    C10  N2   113.38  3.000
 FKW  O1    C10  N2   122.93  3.000
 FKW  H112  C11  C12  117.18  3.000
 FKW  H112  C11  N3   122.58  3.000
 FKW  C12   C11  N3   120.24  3.000
 FKW  C17   C12  C13  119.90  3.000
 FKW  C13   C12  C11  121.86  3.000
 FKW  C17   C12  C11  118.25  3.000
 FKW  H131  C13  C14  120.04  3.000
 FKW  H131  C13  C12  120.39  3.000
 FKW  C14   C13  C12  119.57  3.000
 FKW  H142  C14  C15  119.83  3.000
 FKW  H142  C14  C13  119.55  3.000
 FKW  C15   C14  C13  120.62  3.000
 FKW  C16   C15  C14  120.68  3.000
 FKW  C14   C15  N4   118.36  3.000
 FKW  C16   C15  N4   120.96  3.000
 FKW  O2    C16  C17  117.06  3.000
 FKW  O2    C16  C15  125.32  3.000
 FKW  C17   C16  C15  117.61  3.000
 FKW  H171  C17  C16  117.94  3.000
 FKW  H171  C17  C12  120.44  3.000
 FKW  C16   C17  C12  121.61  3.000
 FKW  H3    O2   C16  108.97  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
 FKW  CONST_01  C6    C7   C8   C1      0.00   0.0  0
 FKW  CONST_02  C6    C3   C2   C1      0.00   0.0  0
 FKW  CONST_03  C4    C3   C2   C1    180.00   0.0  0
 FKW  CONST_04  C8    C7   C6   N1    180.00   0.0  0
 FKW  CONST_05  C2    C3   C6   N1    180.00   0.0  0
 FKW  CONST_06  C4    C3   C6   N1      0.00   0.0  0
 FKW  CONST_07  C3    C4   C5   N1      0.00   0.0  0
 FKW  CONST_08  C7    C8   C1   C2      0.00   0.0  0
 FKW  CONST_09  C7    C6   C3   C2      0.00   0.0  0
 FKW  CONST_10  C5    C4   C3   C2    180.00   0.0  0
 FKW  CONST_11  C8    C7   C6   C3      0.00   0.0  0
 FKW  CONST_12  C5    N1   C6   C3      0.00   0.0  0
 FKW  CONST_13  C8    C1   C2   C3      0.00   0.0  0
 FKW  CONST_14  C7    C6   C3   C4    180.00   0.0  0
 FKW  CONST_15  C6    N1   C5   C4      0.00   0.0  0
 FKW  CONST_16  C7    C6   N1   C5    180.00   0.0  0
 FKW  CONST_17  C6    C3   C4   C5      0.00   0.0  0
 FKW  CONST_18  C15   C16  C17  C12     0.00   0.0  0
 FKW  CONST_19  C15   C14  C13  C12     0.00   0.0  0
 FKW  CONST_20  C16   C17  C12  C13     0.00   0.0  0
 FKW  CONST_21  C16   C15  C14  C13     0.00   0.0  0
 FKW  CONST_22  C17   C12  C13  C14     0.00   0.0  0
 FKW  CONST_23  C17   C16  C15  C14     0.00   0.0  0
 FKW  CONST_24  C9    C4   C5   N1    180.00   0.0  0
 FKW  CONST_25  C9    C4   C3   C2      0.00   0.0  0
 FKW  CONST_26  C17   C16  C15  N4    180.00   0.0  0
 FKW  CONST_27  C13   C14  C15  N4    180.00   0.0  0
 FKW  CONST_28  C9    C4   C3   C6    180.00   0.0  0
 FKW  CONST_29  C16   C17  C12  C11   180.00   0.0  0
 FKW  CONST_30  C14   C13  C12  C11   180.00   0.0  0
 FKW  CONST_31  O2    C16  C17  C12   180.00   0.0  0
 FKW  CONST_32  O2    C16  C15  C14   180.00   0.0  0
 FKW  CONST_33  H6    C7   C8   C1    180.00   0.0  0
 FKW  CONST_34  H7    C8   C1   C2    180.00   0.0  0
 FKW  CONST_35  H5    N1   C6   C3    180.00   0.0  0
 FKW  CONST_36  H1    C1   C2   C3    180.00   0.0  0
 FKW  CONST_37  H4    C5   C4   C3    180.00   0.0  0
 FKW  CONST_38  H2    C2   C3   C4      0.00   0.0  0
 FKW  CONST_39  H142  C14  C13  C12   180.00   0.0  0
 FKW  CONST_40  H171  C17  C12  C13   180.00   0.0  0
 FKW  CONST_41  H131  C13  C14  C15   180.00   0.0  0
 FKW  CONST_42  O3    N4   C15  C14     0.00   0.0  0
 FKW  CONST_43  O4    N4   C15  C14   180.00   0.0  0
 FKW  CONST_44  O3    N4   C15  C16   180.00   0.0  0
 FKW  CONST_45  O4    N4   C15  C16     0.00   0.0  0
 FKW  CONST_46  O1    C10  N2   N3      0.00   0.0  0
 FKW  CONST_47  C9    C10  N2   N3    180.00   0.0  0
 FKW  CONST_48  H21   N2   C10  C9      0.00   0.0  0
 FKW  Var_01    C10   C9   C4   C3     69.50  30.0  2
 FKW  Var_02    C17   C12  C11  N3   -179.58  30.0  2
 FKW  Var_03    C12   C11  N3   N2    179.98   0.0  2
 FKW  Var_04    C4    C9   C10  N2   -148.85  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
 FKW  plan-1  N4    0.020
 FKW  plan-1  C11   0.020
 FKW  plan-1  C12   0.020
 FKW  plan-1  C13   0.020
 FKW  plan-1  C14   0.020
 FKW  plan-1  C15   0.020
 FKW  plan-1  C16   0.020
 FKW  plan-1  C17   0.020
 FKW  plan-1  O2    0.020
 FKW  plan-1  H131  0.020
 FKW  plan-1  H142  0.020
 FKW  plan-1  H171  0.020
 FKW  plan-2  C1    0.020
 FKW  plan-2  N1    0.020
 FKW  plan-2  C2    0.020
 FKW  plan-2  C3    0.020
 FKW  plan-2  C4    0.020
 FKW  plan-2  C5    0.020
 FKW  plan-2  C6    0.020
 FKW  plan-2  C7    0.020
 FKW  plan-2  C8    0.020
 FKW  plan-2  C9    0.020
 FKW  plan-2  H1    0.020
 FKW  plan-2  H5    0.020
 FKW  plan-2  H2    0.020
 FKW  plan-2  H4    0.020
 FKW  plan-2  H6    0.020
 FKW  plan-2  H7    0.020
 FKW  plan-3  N2    0.020
 FKW  plan-3  N3    0.020
 FKW  plan-3  C9    0.020
 FKW  plan-3  C10   0.020
 FKW  plan-3  O1    0.020
 FKW  plan-3  H21   0.020
 FKW  plan-4  N4    0.020
 FKW  plan-4  C15   0.020
 FKW  plan-4  O3    0.020
 FKW  plan-4  O4    0.020
 FKW  plan-5  N2    0.020
 FKW  plan-5  N3    0.020
 FKW  plan-5  C11   0.020
 FKW  plan-5  C12   0.020
 FKW  plan-5  H112  0.020

