# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 04:29:25 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 6-chloropyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Cl)nc(N)n1
#
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
 2ZX  2ZX  6-chloropyrimidine-2,4-diamine  ligand  14  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2ZX
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
 2ZX  N1   N   NH2   0  -0.827  -1.9331   2.2414  -0.0130
 2ZX  C2   C   CR6   0   0.520  -1.1684   1.1448  -0.0195
 2ZX  C3   C   CR16  0  -0.406   0.2408   1.2411  -0.0148
 2ZX  C4   C   CR6   0   0.201   0.8916   0.0360  -0.0261
 2ZX  CL5  CL  CL    0  -0.116   2.6290   0.0322  -0.0163
 2ZX  N6   N   N     0  -0.483   0.3215  -1.1480  -0.0438
 2ZX  C7   C   CR6   0   0.555  -1.0194  -1.1246  -0.0517
 2ZX  N8   N   NH2   0  -0.820  -1.6424  -2.3144  -0.1042
 2ZX  N9   N   N     0  -0.511  -1.7847  -0.0359  -0.0367
 2ZX  H1   H   HNH2  0   0.409  -1.5325   3.1605   0.0453
 2ZX  H2   H   HNH2  0   0.399  -2.9338   2.1570   0.0249
 2ZX  H3   H   HCR6  0   0.285   0.7563   2.1892   0.0001
 2ZX  H4   H   HNH2  0   0.398  -1.1142  -3.1556   0.0472
 2ZX  H5   H   HNH2  0   0.397  -2.6361  -2.3552   0.0382

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
 2ZX  N8  C7   single    1.344  0.020  1.344
 2ZX  N9  C7   aromatic  1.331  0.020  1.331
 2ZX  N9  C2   aromatic  1.332  0.020  1.332
 2ZX  N1  C2   single    1.337  0.020  1.337
 2ZX  C7  N6   aromatic  1.341  0.020  1.341
 2ZX  C2  C3   aromatic  1.413  0.020  1.413
 2ZX  N6  C4   aromatic  1.314  0.020  1.314
 2ZX  C3  C4   aromatic  1.370  0.020  1.370
 2ZX  C4  CL5  single    1.737  0.020  1.737
 2ZX  N1  H1   single    0.860  0.020  1.020
 2ZX  N1  H2   single    0.860  0.020  1.020
 2ZX  C3  H3   single    0.930  0.020  1.080
 2ZX  N8  H4   single    0.890  0.020  1.040
 2ZX  N8  H5   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
 2ZX  H2   N1  H1   118.16  3.000
 2ZX  H2   N1  C2   120.06  3.000
 2ZX  H1   N1  C2   121.52  3.000
 2ZX  N9   C2  C3   121.47  3.000
 2ZX  C3   C2  N1   120.98  3.000
 2ZX  N9   C2  N1   117.55  3.000
 2ZX  H3   C3  C4   123.10  3.000
 2ZX  H3   C3  C2   122.44  3.000
 2ZX  C4   C3  C2   114.46  3.000
 2ZX  N6   C4  CL5  115.59  3.000
 2ZX  CL5  C4  C3   118.49  3.000
 2ZX  N6   C4  C3   125.92  3.000
 2ZX  C7   N6  C4   114.71  3.000
 2ZX  N9   C7  N8   117.26  3.000
 2ZX  N9   C7  N6   126.10  3.000
 2ZX  N8   C7  N6   116.63  3.000
 2ZX  H5   N8  H4   117.69  3.000
 2ZX  H5   N8  C7   119.27  3.000
 2ZX  H4   N8  C7   119.44  3.000
 2ZX  C7   N9  C2   117.33  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
 2ZX  CONST_01  N6   C7  N9  C2     0.00  0.0  0
 2ZX  CONST_02  N6   C4  C3  C2     0.00  0.0  0
 2ZX  CONST_03  C7   N9  C2  C3     0.00  0.0  0
 2ZX  CONST_04  C7   N6  C4  C3     0.00  0.0  0
 2ZX  CONST_05  N9   C7  N6  C4     0.00  0.0  0
 2ZX  CONST_06  N9   C2  C3  C4     0.00  0.0  0
 2ZX  CONST_07  C7   N9  C2  N1   180.00  0.0  0
 2ZX  CONST_08  C4   C3  C2  N1   180.00  0.0  0
 2ZX  CONST_09  N8   C7  N9  C2   180.00  0.0  0
 2ZX  CONST_10  CL5  C4  C3  C2   180.00  0.0  0
 2ZX  CONST_11  N8   C7  N6  C4   180.00  0.0  0
 2ZX  CONST_12  C7   N6  C4  CL5  180.00  0.0  0
 2ZX  CONST_13  H3   C3  C4  N6   180.00  0.0  0
 2ZX  CONST_14  H1   N1  C2  C3     0.00  0.0  0
 2ZX  CONST_15  H2   N1  C2  C3   180.00  0.0  0
 2ZX  CONST_16  H4   N8  C7  N6     0.00  0.0  0
 2ZX  CONST_17  H5   N8  C7  N6   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
 2ZX  plan-1  N1   0.020
 2ZX  plan-1  C2   0.020
 2ZX  plan-1  C3   0.020
 2ZX  plan-1  C4   0.020
 2ZX  plan-1  CL5  0.020
 2ZX  plan-1  N6   0.020
 2ZX  plan-1  C7   0.020
 2ZX  plan-1  N8   0.020
 2ZX  plan-1  N9   0.020
 2ZX  plan-1  H3   0.020
 2ZX  plan-2  N1   0.020
 2ZX  plan-2  C2   0.020
 2ZX  plan-2  H1   0.020
 2ZX  plan-2  H2   0.020
 2ZX  plan-3  C7   0.020
 2ZX  plan-3  N8   0.020
 2ZX  plan-3  H4   0.020
 2ZX  plan-3  H5   0.020

