# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:06:25 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 4-chloranylpyrimidin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cncnc1Cl
#
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
 938  938  4-chloranylpyrimidin-5-amine  ligand  12  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_938
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
 938  C1  C   CR16  0  -0.099   1.6610   0.9697   0.0173
 938  C2  C   CR16  0   0.021   1.7628  -1.2852  -0.0543
 938  C3  C   CR6   0   0.118  -0.2759  -0.3385   0.0194
 938  CL  CL  CL    0  -0.090  -1.9977  -0.5285   0.0527
 938  C   C   CR6   0   0.290   0.2612   0.9538   0.0519
 938  N   N   NH2   0  -0.846  -0.4837   2.0869   0.1598
 938  N2  N   N     0  -0.364   0.4457  -1.4266  -0.0329
 938  N1  N   N     0  -0.374   2.3984  -0.1261  -0.0314
 938  H1  H   HCR6  0   0.287   2.1827   1.9216   0.0335
 938  H2  H   HCR6  0   0.266   2.3571  -2.1894  -0.0957
 938  H3  H   HNH2  0   0.398  -0.0208   2.9508  -0.0730
 938  H4  H   HNH2  0   0.392  -1.4373   2.0512  -0.1619

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
 938  C2  N1  aromatic  1.322  0.020  1.322
 938  C2  N2  aromatic  1.325  0.020  1.325
 938  N1  C1  aromatic  1.322  0.020  1.322
 938  N2  C3  aromatic  1.307  0.020  1.307
 938  C1  C   aromatic  1.400  0.020  1.400
 938  C3  C   aromatic  1.400  0.020  1.400
 938  C3  CL  single    1.733  0.020  1.733
 938  C   N   single    1.360  0.020  1.360
 938  C1  H1  single    0.930  0.020  1.080
 938  C2  H2  single    0.930  0.020  1.080
 938  N   H3  single    0.890  0.020  1.040
 938  N   H4  single    0.890  0.020  1.040

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
 938  H1  C1  N1  117.35  3.000
 938  H1  C1  C   119.34  3.000
 938  N1  C1  C   123.31  3.000
 938  H2  C2  N1  117.96  3.000
 938  H2  C2  N2  117.20  3.000
 938  N1  C2  N2  124.83  3.000
 938  N2  C3  C   123.90  3.000
 938  C   C3  CL  118.82  3.000
 938  N2  C3  CL  117.28  3.000
 938  N   C   C3  124.11  3.000
 938  N   C   C1  122.67  3.000
 938  C3  C   C1  113.17  3.000
 938  H4  N   H3  113.06  3.000
 938  H4  N   C   117.62  3.000
 938  H3  N   C   116.39  3.000
 938  C3  N2  C2  117.44  3.000
 938  C2  N1  C1  117.34  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
 938  CONST_01  N2  C2  N1  C1    0.00  0.0  0
 938  CONST_02  N2  C3  C   C1    0.00  0.0  0
 938  CONST_03  C   C1  N1  C2    0.00  0.0  0
 938  CONST_04  C   C3  N2  C2    0.00  0.0  0
 938  CONST_05  N1  C2  N2  C3    0.00  0.0  0
 938  CONST_06  N1  C1  C   C3    0.00  0.0  0
 938  CONST_07  CL  C3  C   C1  180.00  0.0  0
 938  CONST_08  CL  C3  N2  C2  180.00  0.0  0
 938  CONST_09  N1  C1  C   N   180.00  0.0  0
 938  CONST_10  N2  C3  C   N   180.00  0.0  0
 938  CONST_11  H2  C2  N1  C1  180.00  0.0  0
 938  CONST_12  H1  C1  N1  C2  180.00  0.0  0

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
 938  plan-1  C1  0.020
 938  plan-1  C2  0.020
 938  plan-1  C3  0.020
 938  plan-1  CL  0.020
 938  plan-1  C   0.020
 938  plan-1  N   0.020
 938  plan-1  N2  0.020
 938  plan-1  N1  0.020
 938  plan-1  H1  0.020
 938  plan-1  H2  0.020
 938  plan-2  C   0.020
 938  plan-2  N   0.020
 938  plan-2  H3  0.020
 938  plan-2  H4  0.020

