# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:41:02 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: N-methyl-1H-indole-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cccc2cc[nH]c12
#
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
 O2A  O2A  N-methyl-1H-indole-7-carboxamide  ligand  23  13  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O2A
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
 O2A  N1   N  NH1   0  -0.646   2.8099   0.3425  -0.1333
 O2A  C4   C  CR16  0  -0.344   0.3236   1.8037   0.1468
 O2A  C5   C  CR16  0  -0.260  -0.9034   2.4752   0.1134
 O2A  C6   C  CR16  0  -0.343  -2.0941   1.7793   0.0333
 O2A  C7   C  CR56  0   0.061  -2.0598   0.3840  -0.0037
 O2A  C8   C  CR15  0  -0.409  -3.0672  -0.6269  -0.0767
 O2A  C10  C  CR56  0   0.339  -0.8103  -0.2820   0.0411
 O2A  C1   C  CH3   0  -0.513   4.1101  -0.2846  -0.1087
 O2A  C2   C  C     0   0.555   1.6875  -0.3373   0.1325
 O2A  O1   O  O     0  -0.508   1.7059  -1.5404   0.3871
 O2A  C3   C  CR6   0  -0.071   0.4056   0.4177   0.0993
 O2A  C9   C  CR15  0  -0.030  -2.4155  -1.8244  -0.0704
 O2A  N2   N  NR15  0  -0.674  -1.0671  -1.6171  -0.0040
 O2A  H1   H  HNH1  0   0.411   2.7604   1.3022  -0.4269
 O2A  H3   H  HCR6  0   0.255  -0.9111   3.5560   0.1557
 O2A  H4   H  HCR6  0   0.254  -3.0387   2.3082   0.0054
 O2A  H5   H  HCR5  0   0.251  -4.1341  -0.4793  -0.1243
 O2A  H6   H  HCH3  0   0.251   4.8572   0.4739  -0.3234
 O2A  H7   H  HCH3  0   0.240   4.3283  -0.7137   0.8692
 O2A  H8   H  HCH3  0   0.238   4.1964  -1.0744  -0.8560
 O2A  H9   H  HCR5  0   0.281  -2.8105  -2.8270  -0.1064
 O2A  H10  H  HNR5  0   0.410  -0.3624  -2.3326   0.0519
 O2A  H2   H  HCR6  0   0.251   1.2210   2.4031   0.2336

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
 O2A  C1   N1   single    1.444  0.020  1.444
 O2A  N1   C2   single    1.339  0.020  1.339
 O2A  O1   C2   double    1.230  0.020  1.230
 O2A  C2   C3   single    1.488  0.020  1.488
 O2A  C4   C3   aromatic  1.389  0.020  1.389
 O2A  C4   C5   aromatic  1.399  0.020  1.399
 O2A  C3   C10  aromatic  1.404  0.020  1.404
 O2A  C5   C6   aromatic  1.382  0.020  1.382
 O2A  C10  N2   aromatic  1.360  0.020  1.360
 O2A  C10  C7   aromatic  1.417  0.020  1.417
 O2A  N2   C9   aromatic  1.366  0.020  1.366
 O2A  C6   C7   aromatic  1.396  0.020  1.396
 O2A  C7   C8   aromatic  1.429  0.020  1.429
 O2A  C9   C8   aromatic  1.363  0.020  1.363
 O2A  N1   H1   single    0.860  0.020  1.020
 O2A  C4   H2   single    0.930  0.020  1.080
 O2A  C5   H3   single    0.930  0.020  1.080
 O2A  C6   H4   single    0.930  0.020  1.080
 O2A  C8   H5   single    0.930  0.020  1.080
 O2A  C1   H6   single    0.970  0.020  1.090
 O2A  C1   H7   single    0.970  0.020  1.090
 O2A  C1   H8   single    0.970  0.020  1.090
 O2A  C9   H9   single    0.930  0.020  1.080
 O2A  N2   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
 O2A  H1   N1   C2   120.11  3.000
 O2A  H1   N1   C1   117.66  3.000
 O2A  C2   N1   C1   122.08  3.000
 O2A  H2   C4   C3   120.41  3.000
 O2A  H2   C4   C5   117.59  3.000
 O2A  C3   C4   C5   121.99  3.000
 O2A  H3   C5   C6   119.96  3.000
 O2A  H3   C5   C4   119.01  3.000
 O2A  C6   C5   C4   121.03  3.000
 O2A  H4   C6   C7   120.59  3.000
 O2A  H4   C6   C5   120.48  3.000
 O2A  C7   C6   C5   118.93  3.000
 O2A  C10  C7   C8   106.91  3.000
 O2A  C8   C7   C6   133.71  3.000
 O2A  C10  C7   C6   119.38  3.000
 O2A  H5   C8   C9   126.40  3.000
 O2A  H5   C8   C7   127.09  3.000
 O2A  C9   C8   C7   106.51  3.000
 O2A  N2   C10  C3   130.84  3.000
 O2A  N2   C10  C7   107.09  3.000
 O2A  C3   C10  C7   122.06  3.000
 O2A  H8   C1   H7   108.28  3.000
 O2A  H8   C1   H6   108.41  3.000
 O2A  H7   C1   H6   108.34  3.000
 O2A  H8   C1   N1   111.96  3.000
 O2A  H7   C1   N1   111.51  3.000
 O2A  H6   C1   N1   108.23  3.000
 O2A  C3   C2   O1   120.92  3.000
 O2A  C3   C2   N1   117.40  3.000
 O2A  O1   C2   N1   121.68  3.000
 O2A  C2   C3   C10  119.61  3.000
 O2A  C10  C3   C4   116.59  3.000
 O2A  C2   C3   C4   123.80  3.000
 O2A  H9   C9   N2   120.30  3.000
 O2A  H9   C9   C8   129.90  3.000
 O2A  N2   C9   C8   109.80  3.000
 O2A  H10  N2   C9   125.90  3.000
 O2A  H10  N2   C10  124.33  3.000
 O2A  C9   N2   C10  109.69  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
 O2A  CONST_01  N2   C10  C3   C4    180.00   0.0  0
 O2A  CONST_02  C7   C10  C3   C4      0.00   0.0  0
 O2A  CONST_03  C7   C6   C5   C4      0.00   0.0  0
 O2A  CONST_04  C10  C3   C4   C5      0.00   0.0  0
 O2A  CONST_05  C10  C7   C6   C5      0.00   0.0  0
 O2A  CONST_06  C8   C7   C6   C5    180.00   0.0  0
 O2A  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 O2A  CONST_08  C3   C10  C7   C6      0.00   0.0  0
 O2A  CONST_09  N2   C10  C7   C6    180.00   0.0  0
 O2A  CONST_10  C9   C8   C7   C6    180.00   0.0  0
 O2A  CONST_11  C9   N2   C10  C7      0.00   0.0  0
 O2A  CONST_12  N2   C9   C8   C7      0.00   0.0  0
 O2A  CONST_13  C3   C10  C7   C8    180.00   0.0  0
 O2A  CONST_14  N2   C10  C7   C8      0.00   0.0  0
 O2A  CONST_15  C10  N2   C9   C8      0.00   0.0  0
 O2A  CONST_16  C9   C8   C7   C10     0.00   0.0  0
 O2A  CONST_17  C9   N2   C10  C3    180.00   0.0  0
 O2A  CONST_18  C2   C3   C4   C5    180.00   0.0  0
 O2A  CONST_19  C2   C3   C10  C7    180.00   0.0  0
 O2A  CONST_20  N2   C10  C3   C2      0.00   0.0  0
 O2A  CONST_21  H4   C6   C5   C4    180.00   0.0  0
 O2A  CONST_22  H2   C4   C5   C6    180.00   0.0  0
 O2A  CONST_23  H5   C8   C7   C6      0.00   0.0  0
 O2A  CONST_24  H10  N2   C10  C7    180.00   0.0  0
 O2A  CONST_25  H3   C5   C6   C7    180.00   0.0  0
 O2A  CONST_26  H9   C9   C8   C7    180.00   0.0  0
 O2A  CONST_27  C3   C2   N1   C1    180.00   0.0  0
 O2A  CONST_28  H1   N1   C2   C3      0.00   0.0  0
 O2A  CONST_29  O1   C2   N1   C1      0.00   0.0  0
 O2A  Var_01    C4   C3   C2   N1    -16.83  30.0  2
 O2A  Var_02    H6   C1   N1   C2   -178.16  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
 O2A  plan-1  C4   0.020
 O2A  plan-1  C5   0.020
 O2A  plan-1  C6   0.020
 O2A  plan-1  C7   0.020
 O2A  plan-1  C8   0.020
 O2A  plan-1  C10  0.020
 O2A  plan-1  C2   0.020
 O2A  plan-1  C3   0.020
 O2A  plan-1  C9   0.020
 O2A  plan-1  N2   0.020
 O2A  plan-1  H3   0.020
 O2A  plan-1  H4   0.020
 O2A  plan-1  H5   0.020
 O2A  plan-1  H9   0.020
 O2A  plan-1  H10  0.020
 O2A  plan-1  H2   0.020
 O2A  plan-2  N1   0.020
 O2A  plan-2  C1   0.020
 O2A  plan-2  C2   0.020
 O2A  plan-2  O1   0.020
 O2A  plan-2  C3   0.020
 O2A  plan-2  H1   0.020

