# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:53:04 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-chloranyl-~{N}-methyl-pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cc(Cl)ccn1
#
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
 7MU  7MU  4-chloranyl-~{N}-methyl-pyridine-2-carboxamide  ligand  18  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7MU
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
 7MU  C01  C   CH3   0  -0.514   4.2946   0.2209  -0.0042
 7MU  N02  N   NH1   0  -0.633   2.9376  -0.2683   0.0012
 7MU  C03  C   C     0   0.541   1.8835   0.5454  -0.0019
 7MU  O04  O   O     0  -0.485   1.9573   1.7672  -0.0049
 7MU  C05  C   CR6   0   0.125   0.5483  -0.1499  -0.0004
 7MU  N06  N   N     0  -0.435   0.5431  -1.4773  -0.0113
 7MU  C07  C   CR16  0  -0.057  -0.6242  -2.1009  -0.0131
 7MU  C08  C   CR16  0  -0.288  -1.8434  -1.4378  -0.0029
 7MU  C09  C   CR6   0   0.076  -1.8177  -0.0544   0.0103
 7MU  C10  C   CR16  0  -0.272  -0.6071   0.6173   0.0110
 7MU  CL   CL  CL    0  -0.090  -3.2914   0.8358   0.0257
 7MU  H1   H   HCH3  0   0.254   4.9664  -0.6297   0.0577
 7MU  H2   H   HCH3  0   0.241   4.5205   0.7733  -0.9171
 7MU  H3   H   HCH3  0   0.242   4.4862   0.8751   0.8466
 7MU  H4   H   HNH1  0   0.410   2.7661  -1.2617  -0.0023
 7MU  H5   H   HCR6  0   0.284  -0.6017  -3.1837  -0.0229
 7MU  H6   H   HCR6  0   0.302  -2.7709  -1.9922  -0.0056
 7MU  H7   H   HCR6  0   0.297  -0.5569   1.6965   0.0206

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
 7MU  CL   C09  single    1.722  0.020  1.722
 7MU  C08  C09  aromatic  1.384  0.020  1.384
 7MU  C08  C07  aromatic  1.388  0.020  1.388
 7MU  C09  C10  aromatic  1.385  0.020  1.385
 7MU  C07  N06  aromatic  1.323  0.020  1.323
 7MU  C10  C05  aromatic  1.387  0.020  1.387
 7MU  N06  C05  aromatic  1.327  0.020  1.327
 7MU  C05  C03  single    1.505  0.020  1.505
 7MU  O04  C03  double    1.224  0.020  1.224
 7MU  C03  N02  single    1.332  0.020  1.332
 7MU  N02  C01  single    1.442  0.020  1.442
 7MU  C01  H1   single    0.970  0.020  1.090
 7MU  C01  H2   single    0.970  0.020  1.090
 7MU  C01  H3   single    0.970  0.020  1.090
 7MU  N02  H4   single    0.860  0.020  1.020
 7MU  C07  H5   single    0.930  0.020  1.080
 7MU  C08  H6   single    0.930  0.020  1.080
 7MU  C10  H7   single    0.930  0.020  1.080

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
 7MU  H3   C01  H2   108.23  3.000
 7MU  H3   C01  H1   108.48  3.000
 7MU  H2   C01  H1   108.44  3.000
 7MU  H3   C01  N02  111.47  3.000
 7MU  H2   C01  N02  111.69  3.000
 7MU  H1   C01  N02  108.44  3.000
 7MU  H4   N02  C03  117.86  3.000
 7MU  H4   N02  C01  119.62  3.000
 7MU  C03  N02  C01  122.51  3.000
 7MU  C05  C03  O04  120.96  3.000
 7MU  O04  C03  N02  124.21  3.000
 7MU  C05  C03  N02  114.83  3.000
 7MU  C10  C05  N06  123.37  3.000
 7MU  N06  C05  C03  117.73  3.000
 7MU  C10  C05  C03  118.91  3.000
 7MU  C07  N06  C05  118.34  3.000
 7MU  H5   C07  C08  119.73  3.000
 7MU  H5   C07  N06  116.92  3.000
 7MU  C08  C07  N06  123.35  3.000
 7MU  H6   C08  C09  121.93  3.000
 7MU  H6   C08  C07  120.60  3.000
 7MU  C09  C08  C07  117.48  3.000
 7MU  CL   C09  C10  119.84  3.000
 7MU  C10  C09  C08  120.08  3.000
 7MU  CL   C09  C08  120.08  3.000
 7MU  H7   C10  C09  121.68  3.000
 7MU  H7   C10  C05  120.93  3.000
 7MU  C09  C10  C05  117.39  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
 7MU  CONST_01  C08  C09  C10  C05    0.00   0.0  0
 7MU  CONST_02  C08  C07  N06  C05    0.00   0.0  0
 7MU  CONST_03  C09  C08  C07  N06    0.00   0.0  0
 7MU  CONST_04  C09  C10  C05  N06    0.00   0.0  0
 7MU  CONST_05  C10  C09  C08  C07    0.00   0.0  0
 7MU  CONST_06  C10  C05  N06  C07    0.00   0.0  0
 7MU  CONST_07  C09  C10  C05  C03  180.00   0.0  0
 7MU  CONST_08  C07  N06  C05  C03  180.00   0.0  0
 7MU  CONST_09  CL   C09  C10  C05  180.00   0.0  0
 7MU  CONST_10  CL   C09  C08  C07  180.00   0.0  0
 7MU  CONST_11  H5   C07  N06  C05  180.00   0.0  0
 7MU  CONST_12  H6   C08  C07  N06  180.00   0.0  0
 7MU  CONST_13  H7   C10  C05  N06  180.00   0.0  0
 7MU  CONST_14  C05  C03  N02  C01  180.00   0.0  0
 7MU  CONST_15  H4   N02  C03  C05    0.00   0.0  0
 7MU  CONST_16  O04  C03  N02  C01    0.00   0.0  0
 7MU  Var_01    C10  C05  C03  N02  179.32  30.0  2
 7MU  Var_02    H1   C01  N02  C03  176.78  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
 7MU  plan-1  C03  0.020
 7MU  plan-1  C05  0.020
 7MU  plan-1  N06  0.020
 7MU  plan-1  C07  0.020
 7MU  plan-1  C08  0.020
 7MU  plan-1  C09  0.020
 7MU  plan-1  C10  0.020
 7MU  plan-1  CL   0.020
 7MU  plan-1  H5   0.020
 7MU  plan-1  H6   0.020
 7MU  plan-1  H7   0.020
 7MU  plan-2  C01  0.020
 7MU  plan-2  N02  0.020
 7MU  plan-2  C03  0.020
 7MU  plan-2  O04  0.020
 7MU  plan-2  C05  0.020
 7MU  plan-2  H4   0.020

