# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 13:32:05 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: ~{N}-pyridin-3-ylethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccnc1
#
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
 M4T  M4T  ~{N}-pyridin-3-ylethanamide  ligand  18  10  .  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_M4T
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
 M4T  C10  C  CR16  0  -0.145   1.1897  -1.2165   0.0093
 M4T  C01  C  CH3   0  -0.783  -3.5058  -0.5394  -0.1436
 M4T  C02  C  C     0   0.517  -2.2062   0.2220  -0.1159
 M4T  C05  C  CR6   0   0.285   0.2431  -0.1883  -0.0640
 M4T  C06  C  CR16  0  -0.212   0.7195   1.1190  -0.1386
 M4T  C07  C  CR16  0  -0.312   2.0921   1.3179  -0.1371
 M4T  C08  C  CR16  0  -0.086   2.9437   0.2291  -0.0620
 M4T  N04  N  NH1   0  -0.732  -1.0979  -0.5645  -0.0574
 M4T  N09  N  N     0  -0.387   2.4950  -1.0198   0.0101
 M4T  O03  O  O     0  -0.469  -2.1658   1.4381  -0.1669
 M4T  H1   H  HCR6  0   0.272   0.8528  -2.2479   0.0690
 M4T  H2   H  HCH3  0   0.278  -3.8998  -0.5298  -1.1611
 M4T  H3   H  HCH3  0   0.256  -3.4113  -1.5767   0.1712
 M4T  H4   H  HCH3  0   0.271  -4.2340  -0.0427   0.4946
 M4T  H5   H  HCR6  0   0.295   0.0496   1.9606  -0.1961
 M4T  H6   H  HCR6  0   0.273   2.4941   2.3202  -0.1949
 M4T  H7   H  HCR6  0   0.264   4.0188   0.3641  -0.0599
 M4T  H8   H  HNH1  0   0.417  -1.2576  -1.5596  -0.0136

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
 M4T  N04  C05  single    1.393  0.020  1.393
 M4T  N04  C02  single    1.360  0.020  1.360
 M4T  C10  C05  aromatic  1.400  0.020  1.400
 M4T  C10  N09  aromatic  1.320  0.020  1.320
 M4T  C05  C06  aromatic  1.393  0.020  1.393
 M4T  N09  C08  aromatic  1.329  0.020  1.329
 M4T  C06  C07  aromatic  1.387  0.020  1.387
 M4T  C08  C07  aromatic  1.384  0.020  1.384
 M4T  C01  C02  single    1.506  0.020  1.506
 M4T  C02  O03  double    1.218  0.020  1.218
 M4T  C10  H1   single    0.930  0.020  1.080
 M4T  C01  H2   single    0.970  0.020  1.090
 M4T  C01  H3   single    0.970  0.020  1.090
 M4T  C01  H4   single    0.970  0.020  1.090
 M4T  C06  H5   single    0.930  0.020  1.080
 M4T  C07  H6   single    0.930  0.020  1.080
 M4T  C08  H7   single    0.930  0.020  1.080
 M4T  N04  H8   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
 M4T  H1   C10  N09  116.61  3.000
 M4T  H1   C10  C05  119.37  3.000
 M4T  N09  C10  C05  124.02  3.000
 M4T  H4   C01  H3   108.87  3.000
 M4T  H4   C01  H2   107.53  3.000
 M4T  H3   C01  H2   108.02  3.000
 M4T  H4   C01  C02  109.63  3.000
 M4T  H3   C01  C02  113.68  3.000
 M4T  H2   C01  C02  108.92  3.000
 M4T  O03  C02  N04  123.51  3.000
 M4T  O03  C02  C01  122.18  3.000
 M4T  N04  C02  C01  114.29  3.000
 M4T  N04  C05  C06  125.65  3.000
 M4T  C06  C05  C10  117.44  3.000
 M4T  N04  C05  C10  116.91  3.000
 M4T  H5   C06  C07  120.24  3.000
 M4T  H5   C06  C05  121.54  3.000
 M4T  C07  C06  C05  118.22  3.000
 M4T  H6   C07  C08  120.22  3.000
 M4T  H6   C07  C06  120.04  3.000
 M4T  C08  C07  C06  119.74  3.000
 M4T  H7   C08  N09  116.86  3.000
 M4T  H7   C08  C07  120.83  3.000
 M4T  N09  C08  C07  122.30  3.000
 M4T  H8   N04  C05  114.77  3.000
 M4T  H8   N04  C02  116.31  3.000
 M4T  C05  N04  C02  128.91  3.000
 M4T  C08  N09  C10  118.28  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
 M4T  CONST_01  C07  C06  C05  C10     0.00   0.0  0
 M4T  CONST_02  C07  C08  N09  C10     0.00   0.0  0
 M4T  CONST_03  C08  N09  C10  C05     0.00   0.0  0
 M4T  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 M4T  CONST_05  N09  C10  C05  C06     0.00   0.0  0
 M4T  CONST_06  N09  C08  C07  C06     0.00   0.0  0
 M4T  CONST_07  N04  C05  C06  C07   180.00   0.0  0
 M4T  CONST_08  N09  C10  C05  N04   180.00   0.0  0
 M4T  CONST_09  H5   C06  C05  C10   180.00   0.0  0
 M4T  CONST_10  H7   C08  N09  C10   180.00   0.0  0
 M4T  CONST_11  H6   C07  C06  C05   180.00   0.0  0
 M4T  CONST_12  H1   C10  C05  C06   180.00   0.0  0
 M4T  CONST_13  C02  N04  C05  C10   180.00   0.0  0
 M4T  CONST_14  C06  C05  N04  C02     0.00   0.0  0
 M4T  CONST_15  H8   N04  C05  C10     0.00   0.0  0
 M4T  CONST_16  C05  N04  C02  C01   180.00   0.0  0
 M4T  CONST_17  O03  C02  N04  C05     0.00   0.0  0
 M4T  Var_01    H2   C01  C02  N04  -103.82  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
 M4T  plan-1  C10  0.020
 M4T  plan-1  C05  0.020
 M4T  plan-1  C06  0.020
 M4T  plan-1  C07  0.020
 M4T  plan-1  C08  0.020
 M4T  plan-1  N04  0.020
 M4T  plan-1  N09  0.020
 M4T  plan-1  H1   0.020
 M4T  plan-1  H5   0.020
 M4T  plan-1  H6   0.020
 M4T  plan-1  H7   0.020
 M4T  plan-2  C01  0.020
 M4T  plan-2  C02  0.020
 M4T  plan-2  C05  0.020
 M4T  plan-2  N04  0.020
 M4T  plan-2  O03  0.020
 M4T  plan-2  H8   0.020

