# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 06:31:01 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 5-methoxy-2-methyl-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]c(C)cc2c1
#
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
 CWJ  CWJ  5-methoxy-2-methyl-1H-indole  ligand  23  12  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CWJ
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
 CWJ  C1   C  CR56  0   0.319   0.7678  -0.7532   0.0249
 CWJ  C2   C  CR56  0   0.095   0.5616   0.6433  -0.0331
 CWJ  C12  C  CH3   0  -0.431  -4.1700  -0.0420  -0.0441
 CWJ  C10  C  CH3   0  -0.740   4.2629   0.2962   0.0101
 CWJ  C4   C  CR16  0  -0.298  -0.2955  -1.6429   0.0505
 CWJ  C5   C  CR16  0  -0.459  -0.7417   1.1437  -0.0647
 CWJ  C6   C  CR15  0  -0.469   1.8582   1.2447  -0.0474
 CWJ  C7   C  CR5   0   0.340   2.7782   0.2310   0.0009
 CWJ  C8   C  CR16  0  -0.408  -1.5835  -1.1317   0.0185
 CWJ  C9   C  CR6   0   0.374  -1.8077   0.2555  -0.0385
 CWJ  N3   N  NR15  0  -0.719   2.1210  -0.9669   0.0444
 CWJ  O11  O  O2    0  -0.484  -3.0467   0.8095  -0.0711
 CWJ  H1   H  HCH3  0   0.254  -5.0475   0.6005  -0.0707
 CWJ  H2   H  HCH3  0   0.221  -4.2044  -0.7109  -0.9090
 CWJ  H3   H  HCH3  0   0.221  -4.2103  -0.6460   0.8667
 CWJ  H4   H  HCH3  0   0.253   4.6763  -0.1313   0.9255
 CWJ  H5   H  HCH3  0   0.253   4.6909  -0.2556  -0.8287
 CWJ  H6   H  HCH3  0   0.256   4.5971   1.3291  -0.0602
 CWJ  H7   H  HCR6  0   0.260  -0.1374  -2.7132   0.0929
 CWJ  H8   H  HCR6  0   0.246  -0.9272   2.2107  -0.1078
 CWJ  H9   H  HCR5  0   0.243   2.0884   2.2980  -0.0893
 CWJ  H10  H  HCR6  0   0.270  -2.4101  -1.8279   0.0379
 CWJ  H11  H  HNR5  0   0.404   2.5667  -1.8684   0.0871

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
 CWJ  C10  C7   single    1.486  0.020  1.486
 CWJ  C6   C7   aromatic  1.370  0.020  1.370
 CWJ  C6   C2   aromatic  1.429  0.020  1.429
 CWJ  C7   N3   aromatic  1.367  0.020  1.367
 CWJ  C2   C5   aromatic  1.396  0.020  1.396
 CWJ  C2   C1   aromatic  1.413  0.020  1.413
 CWJ  C5   C9   aromatic  1.388  0.020  1.388
 CWJ  N3   C1   aromatic  1.370  0.020  1.370
 CWJ  C12  O11  single    1.410  0.020  1.410
 CWJ  C1   C4   aromatic  1.387  0.020  1.387
 CWJ  C9   O11  single    1.358  0.020  1.358
 CWJ  C9   C8   aromatic  1.406  0.020  1.406
 CWJ  C4   C8   aromatic  1.386  0.020  1.386
 CWJ  C12  H1   single    0.970  0.020  1.090
 CWJ  C12  H2   single    0.970  0.020  1.090
 CWJ  C12  H3   single    0.970  0.020  1.090
 CWJ  C10  H4   single    0.970  0.020  1.090
 CWJ  C10  H5   single    0.970  0.020  1.090
 CWJ  C10  H6   single    0.970  0.020  1.090
 CWJ  C4   H7   single    0.930  0.020  1.080
 CWJ  C5   H8   single    0.930  0.020  1.080
 CWJ  C6   H9   single    0.930  0.020  1.080
 CWJ  C8   H10  single    0.930  0.020  1.080
 CWJ  N3   H11  single    0.860  0.020  1.020

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
 CWJ  N3   C1   C4   131.07  3.000
 CWJ  C4   C1   C2   121.54  3.000
 CWJ  N3   C1   C2   107.39  3.000
 CWJ  C6   C2   C5   134.07  3.000
 CWJ  C5   C2   C1   119.43  3.000
 CWJ  C6   C2   C1   106.50  3.000
 CWJ  H3   C12  H2   108.64  3.000
 CWJ  H3   C12  H1   108.47  3.000
 CWJ  H2   C12  H1   108.45  3.000
 CWJ  H3   C12  O11  112.26  3.000
 CWJ  H2   C12  O11  112.29  3.000
 CWJ  H1   C12  O11  106.59  3.000
 CWJ  H6   C10  H5   108.05  3.000
 CWJ  H6   C10  H4   108.04  3.000
 CWJ  H5   C10  H4   107.34  3.000
 CWJ  H6   C10  C7   110.37  3.000
 CWJ  H5   C10  C7   111.40  3.000
 CWJ  H4   C10  C7   111.50  3.000
 CWJ  H7   C4   C8   120.08  3.000
 CWJ  H7   C4   C1   121.54  3.000
 CWJ  C8   C4   C1   118.39  3.000
 CWJ  H8   C5   C9   119.96  3.000
 CWJ  H8   C5   C2   120.89  3.000
 CWJ  C9   C5   C2   119.15  3.000
 CWJ  H9   C6   C7   125.48  3.000
 CWJ  H9   C6   C2   127.21  3.000
 CWJ  C7   C6   C2   107.31  3.000
 CWJ  N3   C7   C6   109.07  3.000
 CWJ  N3   C7   C10  121.23  3.000
 CWJ  C6   C7   C10  129.70  3.000
 CWJ  H10  C8   C9   120.94  3.000
 CWJ  H10  C8   C4   118.21  3.000
 CWJ  C9   C8   C4   120.86  3.000
 CWJ  O11  C9   C8   123.30  3.000
 CWJ  C8   C9   C5   120.64  3.000
 CWJ  O11  C9   C5   116.06  3.000
 CWJ  H11  N3   C7   124.98  3.000
 CWJ  H11  N3   C1   125.29  3.000
 CWJ  C7   N3   C1   109.73  3.000
 CWJ  C9   O11  C12  118.70  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
 CWJ  CONST_01  C7   C6   C2   C1      0.00   0.0  0
 CWJ  CONST_02  C9   C5   C2   C1      0.00   0.0  0
 CWJ  CONST_03  C6   C7   N3   C1      0.00   0.0  0
 CWJ  CONST_04  C9   C8   C4   C1      0.00   0.0  0
 CWJ  CONST_05  N3   C7   C6   C2      0.00   0.0  0
 CWJ  CONST_06  C8   C9   C5   C2      0.00   0.0  0
 CWJ  CONST_07  C7   N3   C1   C2      0.00   0.0  0
 CWJ  CONST_08  C8   C4   C1   C2      0.00   0.0  0
 CWJ  CONST_09  C6   C2   C1   C4    180.00   0.0  0
 CWJ  CONST_10  C5   C2   C1   C4      0.00   0.0  0
 CWJ  CONST_11  C7   N3   C1   C4    180.00   0.0  0
 CWJ  CONST_12  C5   C9   C8   C4      0.00   0.0  0
 CWJ  CONST_13  C7   C6   C2   C5    180.00   0.0  0
 CWJ  CONST_14  N3   C1   C2   C5    180.00   0.0  0
 CWJ  CONST_15  C9   C5   C2   C6    180.00   0.0  0
 CWJ  CONST_16  N3   C1   C2   C6      0.00   0.0  0
 CWJ  CONST_17  N3   C1   C4   C8    180.00   0.0  0
 CWJ  CONST_18  C10  C7   N3   C1    180.00   0.0  0
 CWJ  CONST_19  C10  C7   C6   C2    180.00   0.0  0
 CWJ  CONST_20  O11  C9   C5   C2    180.00   0.0  0
 CWJ  CONST_21  O11  C9   C8   C4    180.00   0.0  0
 CWJ  CONST_22  H9   C6   C2   C1    180.00   0.0  0
 CWJ  CONST_23  H8   C5   C2   C1    180.00   0.0  0
 CWJ  CONST_24  H10  C8   C4   C1    180.00   0.0  0
 CWJ  CONST_25  H11  N3   C1   C2    180.00   0.0  0
 CWJ  CONST_26  H7   C4   C1   C2    180.00   0.0  0
 CWJ  Var_01    C5   C9   O11  C12  -179.88  30.0  1
 CWJ  Var_02    H4   C10  C7   C6    118.32  30.0  2
 CWJ  Var_03    H1   C12  O11  C9    179.62  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
 CWJ  plan-1  C1   0.020
 CWJ  plan-1  C2   0.020
 CWJ  plan-1  C10  0.020
 CWJ  plan-1  C4   0.020
 CWJ  plan-1  C5   0.020
 CWJ  plan-1  C6   0.020
 CWJ  plan-1  C7   0.020
 CWJ  plan-1  C8   0.020
 CWJ  plan-1  C9   0.020
 CWJ  plan-1  N3   0.020
 CWJ  plan-1  O11  0.020
 CWJ  plan-1  H7   0.020
 CWJ  plan-1  H8   0.020
 CWJ  plan-1  H9   0.020
 CWJ  plan-1  H10  0.020
 CWJ  plan-1  H11  0.020

