# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 04:57:49 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: ~{N}-methyl-1~{H}-indole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cccc2[nH]ccc12
#
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
 7RT  7RT  "N-methyl-1H-indole-4-carboxamide"
  ligand  23  13  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7RT
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
 7RT  C10  C  CR16  0  -0.301  22.2320  -23.3099  26.8408
 7RT  C01  C  CH3   0  -0.512  22.3404  -29.7704  26.0717
 7RT  C03  C  C     0   0.489  23.0333  -27.4444  25.8163
 7RT  C04  C  CR6   0  -0.106  22.7594  -26.0256  26.1880
 7RT  C05  C  CR56  0   0.077  23.8247  -25.1152  26.3174
 7RT  C06  C  CR15  0  -0.431  25.2472  -25.2085  26.2190
 7RT  C07  C  CR15  0  -0.019  25.7420  -23.9661  26.4965
 7RT  C09  C  CR56  0   0.353  23.5322  -23.7732  26.6594
 7RT  C11  C  CR16  0  -0.273  21.2051  -24.2189  26.6861
 7RT  C12  C  CR16  0  -0.314  21.4663  -25.5589  26.3699
 7RT  N02  N  NH1   0  -0.629  22.2164  -28.3614  26.3597
 7RT  N08  N  NR15  0  -0.678  24.7172  -23.1067  26.7593
 7RT  O13  O  O     0  -0.488  23.9485  -27.7496  25.0613
 7RT  H1   H  HCR6  0   0.264  22.0337  -22.2752  27.0906
 7RT  H2   H  HCH3  0   0.249  21.5792  -30.3036  26.6339
 7RT  H3   H  HCH3  0   0.238  22.1909  -29.9783  25.0118
 7RT  H4   H  HCH3  0   0.236  23.3175  -30.1600  26.3610
 7RT  H5   H  HCR5  0   0.243  25.8339  -26.0769  25.9725
 7RT  H6   H  HCR5  0   0.282  26.7644  -23.6245  26.5251
 7RT  H7   H  HCR6  0   0.254  20.1800  -23.8948  26.8071
 7RT  H8   H  HCR6  0   0.252  20.6242  -26.2275  26.2409
 7RT  H9   H  HNH1  0   0.405  21.5507  -28.0766  27.0577
 7RT  H10  H  HNR5  0   0.411  24.8219  -22.1316  26.9869

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
 7RT  O13  C03  double    1.225  0.020  1.225
 7RT  C03  C04  single    1.492  0.020  1.492
 7RT  C03  N02  single    1.343  0.020  1.343
 7RT  C01  N02  single    1.443  0.020  1.443
 7RT  C04  C05  aromatic  1.407  0.020  1.407
 7RT  C04  C12  aromatic  1.387  0.020  1.387
 7RT  C06  C05  aromatic  1.429  0.020  1.429
 7RT  C06  C07  aromatic  1.366  0.020  1.366
 7RT  C05  C09  aromatic  1.415  0.020  1.415
 7RT  C12  C11  aromatic  1.401  0.020  1.401
 7RT  C07  N08  aromatic  1.363  0.020  1.363
 7RT  C09  N08  aromatic  1.363  0.020  1.363
 7RT  C09  C10  aromatic  1.392  0.020  1.392
 7RT  C11  C10  aromatic  1.380  0.020  1.380
 7RT  C10  H1   single    0.930  0.020  1.080
 7RT  C01  H2   single    0.970  0.020  1.090
 7RT  C01  H3   single    0.970  0.020  1.090
 7RT  C01  H4   single    0.970  0.020  1.090
 7RT  C06  H5   single    0.930  0.020  1.080
 7RT  C07  H6   single    0.930  0.020  1.080
 7RT  C11  H7   single    0.930  0.020  1.080
 7RT  C12  H8   single    0.930  0.020  1.080
 7RT  N02  H9   single    0.860  0.020  1.020
 7RT  N08  H10  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
 7RT  H1   C10  C11  121.26  3.000
 7RT  H1   C10  C09  121.28  3.000
 7RT  C11  C10  C09  117.46  3.000
 7RT  H4   C01  H3   108.21  3.000
 7RT  H4   C01  H2   108.36  3.000
 7RT  H3   C01  H2   108.27  3.000
 7RT  H4   C01  N02  111.87  3.000
 7RT  H3   C01  N02  111.61  3.000
 7RT  H2   C01  N02  108.41  3.000
 7RT  O13  C03  N02  122.25  3.000
 7RT  N02  C03  C04  115.90  3.000
 7RT  O13  C03  C04  121.85  3.000
 7RT  C12  C04  C05  118.43  3.000
 7RT  C12  C04  C03  121.60  3.000
 7RT  C05  C04  C03  119.94  3.000
 7RT  C09  C05  C06  106.51  3.000
 7RT  C09  C05  C04  118.63  3.000
 7RT  C06  C05  C04  134.83  3.000
 7RT  H5   C06  C07  125.65  3.000
 7RT  H5   C06  C05  127.66  3.000
 7RT  C07  C06  C05  106.70  3.000
 7RT  H6   C07  N08  120.54  3.000
 7RT  H6   C07  C06  129.57  3.000
 7RT  N08  C07  C06  109.89  3.000
 7RT  N08  C09  C05  107.56  3.000
 7RT  N08  C09  C10  129.76  3.000
 7RT  C05  C09  C10  122.68  3.000
 7RT  H7   C11  C12  119.23  3.000
 7RT  H7   C11  C10  119.68  3.000
 7RT  C12  C11  C10  121.09  3.000
 7RT  H8   C12  C11  118.18  3.000
 7RT  H8   C12  C04  120.11  3.000
 7RT  C11  C12  C04  121.68  3.000
 7RT  H9   N02  C03  119.34  3.000
 7RT  H9   N02  C01  118.15  3.000
 7RT  C03  N02  C01  122.25  3.000
 7RT  H10  N08  C09  125.49  3.000
 7RT  H10  N08  C07  125.17  3.000
 7RT  C09  N08  C07  109.34  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
 7RT  CONST_01  C04  C05  C09  C10    0.00   0.0  0
 7RT  CONST_02  C06  C05  C09  C10  180.00   0.0  0
 7RT  CONST_03  C07  N08  C09  C10  180.00   0.0  0
 7RT  CONST_04  C04  C12  C11  C10    0.00   0.0  0
 7RT  CONST_05  C07  C06  C05  C04  180.00   0.0  0
 7RT  CONST_06  N08  C09  C05  C04  180.00   0.0  0
 7RT  CONST_07  C11  C12  C04  C05    0.00   0.0  0
 7RT  CONST_08  N08  C07  C06  C05    0.00   0.0  0
 7RT  CONST_09  C07  N08  C09  C05    0.00   0.0  0
 7RT  CONST_10  C11  C10  C09  C05    0.00   0.0  0
 7RT  CONST_11  C12  C04  C05  C06  180.00   0.0  0
 7RT  CONST_12  N08  C09  C05  C06    0.00   0.0  0
 7RT  CONST_13  C09  N08  C07  C06    0.00   0.0  0
 7RT  CONST_14  C09  C05  C06  C07    0.00   0.0  0
 7RT  CONST_15  C12  C04  C05  C09    0.00   0.0  0
 7RT  CONST_16  C12  C11  C10  C09    0.00   0.0  0
 7RT  CONST_17  N08  C09  C10  C11  180.00   0.0  0
 7RT  CONST_18  C06  C05  C04  C03    0.00   0.0  0
 7RT  CONST_19  C09  C05  C04  C03  180.00   0.0  0
 7RT  CONST_20  C11  C12  C04  C03  180.00   0.0  0
 7RT  CONST_21  H10  N08  C09  C10    0.00   0.0  0
 7RT  CONST_22  H8   C12  C11  C10  180.00   0.0  0
 7RT  CONST_23  H5   C06  C05  C04    0.00   0.0  0
 7RT  CONST_24  H7   C11  C12  C04  180.00   0.0  0
 7RT  CONST_25  H8   C12  C04  C05  180.00   0.0  0
 7RT  CONST_26  H6   C07  C06  C05  180.00   0.0  0
 7RT  CONST_27  H10  N08  C09  C05  180.00   0.0  0
 7RT  CONST_28  H1   C10  C09  C05  180.00   0.0  0
 7RT  CONST_29  H10  N08  C07  C06  180.00   0.0  0
 7RT  CONST_30  H5   C06  C05  C09  180.00   0.0  0
 7RT  CONST_31  H6   C07  N08  C09  180.00   0.0  0
 7RT  CONST_32  H7   C11  C10  C09  180.00   0.0  0
 7RT  CONST_33  H1   C10  C11  C12  180.00   0.0  0
 7RT  CONST_34  H5   C06  C07  N08  180.00   0.0  0
 7RT  CONST_35  H1   C10  C09  N08    0.00   0.0  0
 7RT  CONST_36  C04  C03  N02  C01  180.00   0.0  0
 7RT  CONST_37  H9   N02  C03  C04    0.00   0.0  0
 7RT  CONST_38  O13  C03  N02  C01    0.00   0.0  0
 7RT  CONST_39  H9   N02  C03  O13  180.00   0.0  0
 7RT  Var_01    O13  C03  C04  C05  -33.90  30.0  2
 7RT  Var_02    N02  C03  C04  C05  146.10  30.0  2
 7RT  Var_03    O13  C03  C04  C12  143.93  30.0  2
 7RT  Var_04    N02  C03  C04  C12  -36.07  30.0  2
 7RT  Var_05    H2   C01  N02  C03  179.43  30.0  3
 7RT  Var_06    H3   C01  N02  C03  -61.41  30.0  3
 7RT  Var_07    H4   C01  N02  C03   60.00  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
 7RT  plan-1  C10  0.020
 7RT  plan-1  C03  0.020
 7RT  plan-1  C04  0.020
 7RT  plan-1  C05  0.020
 7RT  plan-1  C06  0.020
 7RT  plan-1  C07  0.020
 7RT  plan-1  C09  0.020
 7RT  plan-1  C11  0.020
 7RT  plan-1  C12  0.020
 7RT  plan-1  N08  0.020
 7RT  plan-1  H1   0.020
 7RT  plan-1  H5   0.020
 7RT  plan-1  H6   0.020
 7RT  plan-1  H7   0.020
 7RT  plan-1  H8   0.020
 7RT  plan-1  H10  0.020
 7RT  plan-2  C01  0.020
 7RT  plan-2  C03  0.020
 7RT  plan-2  C04  0.020
 7RT  plan-2  N02  0.020
 7RT  plan-2  O13  0.020
 7RT  plan-2  H9   0.020

