# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 19:27:28 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: ~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccc2[nH]c(C)c(C)c2c1
#
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
 M78  M78  ~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide  ligand  29  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M78
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
 M78  C10  C  CR16  0  -0.400   0.2680   0.7469   0.1486
 M78  C01  C  CH3   0  -0.753  -2.5571   2.3649  -0.0215
 M78  C02  C  CR5   0  -0.074  -2.3187   0.8930  -0.0100
 M78  C03  C  CR5   0   0.292  -3.2427  -0.1165  -0.0687
 M78  C04  C  CH3   0  -0.740  -4.7256  -0.0639  -0.1523
 M78  C06  C  CR56  0   0.343  -1.2513  -1.1345   0.0464
 M78  C07  C  CR16  0  -0.297  -0.1974  -2.0426   0.1022
 M78  C08  C  CR16  0  -0.322   1.0846  -1.5342   0.1669
 M78  C09  C  CR56  0   0.093  -1.0344   0.2610   0.0659
 M78  C11  C  CR6   0  -0.043   1.3307  -0.1463   0.1846
 M78  C12  C  C     0   0.523   2.7090   0.4176   0.2661
 M78  C14  C  CH3   0  -0.513   5.0869   0.0620  -0.1441
 M78  N05  N  NR15  0  -0.727  -2.5933  -1.3299  -0.0305
 M78  N13  N  NH1   0  -0.644   3.7100  -0.3706  -0.1599
 M78  O15  O  O     0  -0.503   2.9164   1.5478   0.6961
 M78  H1   H  HCR6  0   0.243   0.4532   1.8136   0.1747
 M78  H2   H  HCH3  0   0.237  -2.2816   2.8276   0.9288
 M78  H3   H  HCH3  0   0.236  -1.9654   2.8557  -0.7969
 M78  H4   H  HCH3  0   0.241  -3.6022   2.6071  -0.2102
 M78  H5   H  HCH3  0   0.254  -5.0984  -0.6673  -0.9819
 M78  H6   H  HCH3  0   0.255  -5.1915  -0.4413   0.7602
 M78  H7   H  HCH3  0   0.254  -5.0715   0.9565  -0.3023
 M78  H8   H  HCR6  0   0.262  -0.3699  -3.1112   0.1032
 M78  H9   H  HCR6  0   0.248   1.9053  -2.2368   0.2335
 M78  H10  H  HCH3  0   0.248   5.7110  -0.7719  -0.4532
 M78  H11  H  HCH3  0   0.234   5.2655   0.8960  -0.8256
 M78  H12  H  HCH3  0   0.239   5.3944   0.3671   0.8555
 M78  H13  H  HNR5  0   0.406  -3.0497  -2.2262  -0.0753
 M78  H14  H  HNH1  0   0.406   3.4967  -1.2255  -0.6435

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
 M78  C14  N13  single    1.443  0.020  1.443
 M78  N13  C12  single    1.343  0.020  1.343
 M78  C12  C11  single    1.491  0.020  1.491
 M78  C12  O15  double    1.227  0.020  1.227
 M78  C11  C10  aromatic  1.389  0.020  1.389
 M78  C11  C08  aromatic  1.410  0.020  1.410
 M78  C10  C09  aromatic  1.393  0.020  1.393
 M78  C08  C07  aromatic  1.381  0.020  1.381
 M78  C09  C06  aromatic  1.412  0.020  1.412
 M78  C09  C02  aromatic  1.433  0.020  1.433
 M78  C01  C02  single    1.491  0.020  1.491
 M78  C07  C06  aromatic  1.392  0.020  1.392
 M78  C06  N05  aromatic  1.358  0.020  1.358
 M78  C02  C03  aromatic  1.370  0.020  1.370
 M78  N05  C03  aromatic  1.377  0.020  1.377
 M78  C03  C04  single    1.486  0.020  1.486
 M78  C10  H1   single    0.930  0.020  1.080
 M78  C01  H2   single    0.970  0.020  1.090
 M78  C01  H3   single    0.970  0.020  1.090
 M78  C01  H4   single    0.970  0.020  1.090
 M78  C04  H5   single    0.970  0.020  1.090
 M78  C04  H6   single    0.970  0.020  1.090
 M78  C04  H7   single    0.970  0.020  1.090
 M78  C07  H8   single    0.930  0.020  1.080
 M78  C08  H9   single    0.930  0.020  1.080
 M78  C14  H10  single    0.970  0.020  1.090
 M78  C14  H11  single    0.970  0.020  1.090
 M78  C14  H12  single    0.970  0.020  1.090
 M78  N05  H13  single    0.860  0.020  1.020
 M78  N13  H14  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
 M78  H1   C10  C11  120.14  3.000
 M78  H1   C10  C09  120.33  3.000
 M78  C11  C10  C09  119.53  3.000
 M78  H4   C01  H3   107.28  3.000
 M78  H4   C01  H2   107.37  3.000
 M78  H3   C01  H2   106.90  3.000
 M78  H4   C01  C02  111.97  3.000
 M78  H3   C01  C02  111.26  3.000
 M78  H2   C01  C02  111.78  3.000
 M78  C09  C02  C03  106.37  3.000
 M78  C03  C02  C01  128.26  3.000
 M78  C09  C02  C01  125.37  3.000
 M78  N05  C03  C04  120.22  3.000
 M78  C04  C03  C02  130.50  3.000
 M78  N05  C03  C02  109.28  3.000
 M78  H7   C04  H6   107.69  3.000
 M78  H7   C04  H5   107.76  3.000
 M78  H6   C04  H5   107.37  3.000
 M78  H7   C04  C03  110.99  3.000
 M78  H6   C04  C03  111.50  3.000
 M78  H5   C04  C03  111.35  3.000
 M78  N05  C06  C09  107.13  3.000
 M78  N05  C06  C07  131.02  3.000
 M78  C09  C06  C07  121.85  3.000
 M78  H8   C07  C08  120.76  3.000
 M78  H8   C07  C06  121.56  3.000
 M78  C08  C07  C06  117.68  3.000
 M78  H9   C08  C11  120.39  3.000
 M78  H9   C08  C07  117.90  3.000
 M78  C11  C08  C07  121.69  3.000
 M78  C06  C09  C02  107.30  3.000
 M78  C02  C09  C10  133.42  3.000
 M78  C06  C09  C10  119.28  3.000
 M78  C12  C11  C08  122.29  3.000
 M78  C08  C11  C10  119.96  3.000
 M78  C12  C11  C10  117.74  3.000
 M78  O15  C12  N13  121.71  3.000
 M78  O15  C12  C11  121.58  3.000
 M78  N13  C12  C11  116.71  3.000
 M78  H12  C14  H11  108.22  3.000
 M78  H12  C14  H10  108.30  3.000
 M78  H11  C14  H10  108.34  3.000
 M78  H12  C14  N13  111.30  3.000
 M78  H11  C14  N13  112.21  3.000
 M78  H10  C14  N13  108.35  3.000
 M78  H13  N05  C06  125.34  3.000
 M78  H13  N05  C03  124.72  3.000
 M78  C06  N05  C03  109.92  3.000
 M78  H14  N13  C14  117.56  3.000
 M78  H14  N13  C12  119.57  3.000
 M78  C14  N13  C12  122.11  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
 M78  CONST_01  C07  C08  C11  C10     0.00   0.0  0
 M78  CONST_02  C07  C06  C09  C10     0.00   0.0  0
 M78  CONST_03  N05  C06  C09  C10   180.00   0.0  0
 M78  CONST_04  C03  C02  C09  C10   180.00   0.0  0
 M78  CONST_05  C11  C10  C09  C02   180.00   0.0  0
 M78  CONST_06  C07  C06  C09  C02   180.00   0.0  0
 M78  CONST_07  N05  C06  C09  C02     0.00   0.0  0
 M78  CONST_08  C06  N05  C03  C02     0.00   0.0  0
 M78  CONST_09  C06  C09  C02  C03     0.00   0.0  0
 M78  CONST_10  C09  C06  N05  C03     0.00   0.0  0
 M78  CONST_11  C07  C06  N05  C03   180.00   0.0  0
 M78  CONST_12  C11  C10  C09  C06     0.00   0.0  0
 M78  CONST_13  C11  C08  C07  C06     0.00   0.0  0
 M78  CONST_14  C09  C10  C11  C08     0.00   0.0  0
 M78  CONST_15  C09  C06  C07  C08     0.00   0.0  0
 M78  CONST_16  N05  C06  C07  C08   180.00   0.0  0
 M78  CONST_17  N05  C03  C02  C09     0.00   0.0  0
 M78  CONST_18  C01  C02  C09  C10     0.00   0.0  0
 M78  CONST_19  C06  C09  C02  C01   180.00   0.0  0
 M78  CONST_20  N05  C03  C02  C01   180.00   0.0  0
 M78  CONST_21  C09  C02  C03  C04   180.00   0.0  0
 M78  CONST_22  C06  N05  C03  C04   180.00   0.0  0
 M78  CONST_23  C12  C11  C08  C07   180.00   0.0  0
 M78  CONST_24  C12  C11  C10  C09   180.00   0.0  0
 M78  CONST_25  H9   C08  C11  C10   180.00   0.0  0
 M78  CONST_26  H1   C10  C09  C02     0.00   0.0  0
 M78  CONST_27  H13  N05  C03  C02   180.00   0.0  0
 M78  CONST_28  H8   C07  C06  C09   180.00   0.0  0
 M78  CONST_29  C14  N13  C12  C11   180.00   0.0  0
 M78  CONST_30  H14  N13  C12  C11     0.00   0.0  0
 M78  CONST_31  O15  C12  N13  C14     0.00   0.0  0
 M78  Var_01    N13  C12  C11  C10  -157.44  30.0  2
 M78  Var_02    H5   C04  C03  C02   127.79  30.0  2
 M78  Var_03    H2   C01  C02  C03   113.42  30.0  2
 M78  Var_04    H10  C14  N13  C12   175.25  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
 M78  plan-1  C10  0.020
 M78  plan-1  C01  0.020
 M78  plan-1  C02  0.020
 M78  plan-1  C03  0.020
 M78  plan-1  C04  0.020
 M78  plan-1  C06  0.020
 M78  plan-1  C07  0.020
 M78  plan-1  C08  0.020
 M78  plan-1  C09  0.020
 M78  plan-1  C11  0.020
 M78  plan-1  C12  0.020
 M78  plan-1  N05  0.020
 M78  plan-1  H1   0.020
 M78  plan-1  H8   0.020
 M78  plan-1  H9   0.020
 M78  plan-1  H13  0.020
 M78  plan-2  C11  0.020
 M78  plan-2  C12  0.020
 M78  plan-2  C14  0.020
 M78  plan-2  N13  0.020
 M78  plan-2  O15  0.020
 M78  plan-2  H14  0.020

