# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 15:09:37 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 5-chloro-N,1-dimethyl-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cnn(C)c1Cl
#
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
 54Y  54Y  5-chloro-N,1-dimethyl-1H-pyrazole-4-carboxamide  ligand  19  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_54Y
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
 54Y  N1  N   N     0  -0.264  -1.4055   1.9514  -0.1558
 54Y  C4  C   CH3   0  -0.527  -3.3412   0.5128   0.0301
 54Y  C5  C   CR5   0   0.366  -0.9465  -0.2036   0.0090
 54Y  O   O   O     0  -0.491   1.7365  -1.4017  -0.1150
 54Y  C1  C   C     0   0.500   1.6017  -0.1860  -0.0545
 54Y  N   N   NH1   0  -0.647   2.6464   0.6522   0.0278
 54Y  C   C   CH3   0  -0.513   4.0095   0.1775   0.0286
 54Y  C2  C   CR5   0  -0.242   0.2717   0.4455  -0.0670
 54Y  CL  CL  CL    0  -0.062  -1.3217  -1.8474   0.1650
 54Y  N2  N   NR5   0  -0.288  -1.9124   0.7222  -0.0460
 54Y  C3  C   CR15  0  -0.058  -0.1001   1.8001  -0.1694
 54Y  H1  H   HCH3  0   0.270  -3.6307   0.1836   1.0262
 54Y  H2  H   HCH3  0   0.279  -3.8257   1.4578  -0.1909
 54Y  H3  H   HCH3  0   0.268  -3.6579  -0.2283  -0.6999
 54Y  H4  H   HNH1  0   0.407   2.4953   1.6437   0.0950
 54Y  H5  H   HCH3  0   0.239   4.1856  -0.5359   0.8339
 54Y  H6  H   HCH3  0   0.238   4.2741  -0.3013  -0.9152
 54Y  H7  H   HCH3  0   0.251   4.6674   1.0288   0.1758
 54Y  H8  H   HCR5  0   0.273   0.5366   2.6673  -0.2659

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
 54Y  CL  C5  single    1.693  0.020  1.693
 54Y  C   N   single    1.443  0.020  1.443
 54Y  N   C1  single    1.342  0.020  1.342
 54Y  C5  N2  aromatic  1.339  0.020  1.339
 54Y  C5  C2  aromatic  1.382  0.020  1.382
 54Y  C4  N2  single    1.446  0.020  1.446
 54Y  C1  C2  single    1.472  0.020  1.472
 54Y  C1  O   double    1.225  0.020  1.225
 54Y  N2  N1  aromatic  1.334  0.020  1.334
 54Y  C2  C3  aromatic  1.408  0.020  1.408
 54Y  C3  N1  aromatic  1.314  0.020  1.314
 54Y  C4  H1  single    0.970  0.020  1.090
 54Y  C4  H2  single    0.970  0.020  1.090
 54Y  C4  H3  single    0.970  0.020  1.090
 54Y  N   H4  single    0.860  0.020  1.020
 54Y  C   H5  single    0.970  0.020  1.090
 54Y  C   H6  single    0.970  0.020  1.090
 54Y  C   H7  single    0.970  0.020  1.090
 54Y  C3  H8  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
 54Y  C3  N1  N2  105.80  3.000
 54Y  H3  C4  H2  109.08  3.000
 54Y  H3  C4  H1  109.32  3.000
 54Y  H2  C4  H1  109.34  3.000
 54Y  H3  C4  N2  110.56  3.000
 54Y  H2  C4  N2  107.72  3.000
 54Y  H1  C4  N2  110.79  3.000
 54Y  N2  C5  CL  121.01  3.000
 54Y  N2  C5  C2  107.98  3.000
 54Y  CL  C5  C2  131.00  3.000
 54Y  C2  C1  N   115.84  3.000
 54Y  C2  C1  O   121.65  3.000
 54Y  N   C1  O   122.51  3.000
 54Y  H4  N   C   117.80  3.000
 54Y  H4  N   C1  120.21  3.000
 54Y  C   N   C1  121.99  3.000
 54Y  H7  C   H6  108.33  3.000
 54Y  H7  C   H5  108.37  3.000
 54Y  H6  C   H5  108.23  3.000
 54Y  H7  C   N   108.32  3.000
 54Y  H6  C   N   111.89  3.000
 54Y  H5  C   N   111.60  3.000
 54Y  C3  C2  C1  130.66  3.000
 54Y  C3  C2  C5  102.88  3.000
 54Y  C1  C2  C5  126.45  3.000
 54Y  C5  N2  C4  127.62  3.000
 54Y  C4  N2  N1  120.88  3.000
 54Y  C5  N2  N1  111.49  3.000
 54Y  H8  C3  C2  128.54  3.000
 54Y  H8  C3  N1  119.61  3.000
 54Y  C2  C3  N1  111.85  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
 54Y  CONST_01  C2  C5  N2  N1     0.00   0.0  0
 54Y  CONST_02  C5  C2  C3  N1     0.00   0.0  0
 54Y  CONST_03  C3  N1  N2  C5     0.00   0.0  0
 54Y  CONST_04  N2  N1  C3  C2     0.00   0.0  0
 54Y  CONST_05  C3  C2  C5  N2     0.00   0.0  0
 54Y  CONST_06  CL  C5  N2  N1   180.00   0.0  0
 54Y  CONST_07  C1  C2  C3  N1   180.00   0.0  0
 54Y  CONST_08  C2  C5  N2  C4   180.00   0.0  0
 54Y  CONST_09  C3  N1  N2  C4   180.00   0.0  0
 54Y  CONST_10  N2  C5  C2  C1   180.00   0.0  0
 54Y  CONST_11  C3  C2  C5  CL   180.00   0.0  0
 54Y  CONST_12  H8  C3  C2  C5   180.00   0.0  0
 54Y  CONST_13  C2  C1  N   C    180.00   0.0  0
 54Y  CONST_14  H4  N   C1  C2     0.00   0.0  0
 54Y  CONST_15  C   N   C1  O      0.00   0.0  0
 54Y  Var_01    N   C1  C2  C5  -172.05  30.0  2
 54Y  Var_02    H1  C4  N2  N1  -109.89  30.0  2
 54Y  Var_03    H5  C   N   C1   -56.71  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
 54Y  plan-1  N1  0.020
 54Y  plan-1  C4  0.020
 54Y  plan-1  C5  0.020
 54Y  plan-1  C1  0.020
 54Y  plan-1  C2  0.020
 54Y  plan-1  CL  0.020
 54Y  plan-1  N2  0.020
 54Y  plan-1  C3  0.020
 54Y  plan-1  H8  0.020
 54Y  plan-2  O   0.020
 54Y  plan-2  C1  0.020
 54Y  plan-2  N   0.020
 54Y  plan-2  C   0.020
 54Y  plan-2  C2  0.020
 54Y  plan-2  H4  0.020

