# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 09:05:01 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 6-chloropyrazin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cncc(Cl)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
 CIG  CIG  '6-chloropyrazin-2-amine  '  ligand  12  8  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CIG
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
 CIG  N01   N   NH2   0  -0.833   2.4731  -1.3811  -0.1055
 CIG  C02   C   CR6   0   0.431   1.5069  -0.4478  -0.0517
 CIG  C03   C   CR16  0  -0.148   1.8084   0.9344  -0.0159
 CIG  N04   N   N     0  -0.337   0.8608   1.8388  -0.0002
 CIG  C05   C   CR16  0  -0.105  -0.4113   1.4422  -0.0178
 CIG  C06   C   CR6   0   0.125  -0.6836   0.0886  -0.0480
 CIG  CL1   CL  CL    0  -0.107  -2.3335  -0.4414  -0.0648
 CIG  N08   N   N     0  -0.396   0.2361  -0.8461  -0.0630
 CIG  H011  H   HNH2  0   0.407   3.4271  -1.1290   0.0860
 CIG  H012  H   HNH2  0   0.401   2.2260  -2.3459   0.0352
 CIG  H03   H   HCR6  0   0.280   2.8387   1.2725  -0.0011
 CIG  H05   H   HCR6  0   0.282  -1.1919   2.1902  -0.0066

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
 CIG  N01  C02   single    1.344  0.020  1.344
 CIG  C02  C03   aromatic  1.415  0.020  1.415
 CIG  C02  N08   aromatic  1.332  0.020  1.332
 CIG  C03  N04   aromatic  1.310  0.020  1.310
 CIG  N04  C05   aromatic  1.333  0.020  1.333
 CIG  C05  C06   aromatic  1.381  0.020  1.381
 CIG  C06  CL1   single    1.733  0.020  1.733
 CIG  C06  N08   aromatic  1.311  0.020  1.311
 CIG  N01  H011  single    0.890  0.020  1.040
 CIG  N01  H012  single    0.890  0.020  1.040
 CIG  C03  H03   single    0.930  0.020  1.080
 CIG  C05  H05   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
 CIG  H012  N01  H011  116.56  3.000
 CIG  H012  N01  C02   118.93  3.000
 CIG  H011  N01  C02   120.02  3.000
 CIG  N08   C02  C03   119.71  3.000
 CIG  N08   C02  N01   118.54  3.000
 CIG  C03   C02  N01   121.73  3.000
 CIG  H03   C03  N04   118.16  3.000
 CIG  H03   C03  C02   120.48  3.000
 CIG  N04   C03  C02   121.37  3.000
 CIG  C05   N04  C03   119.00  3.000
 CIG  H05   C05  C06   122.41  3.000
 CIG  H05   C05  N04   118.89  3.000
 CIG  C06   C05  N04   118.70  3.000
 CIG  N08   C06  CL1   116.72  3.000
 CIG  N08   C06  C05   124.09  3.000
 CIG  CL1   C06  C05   119.19  3.000
 CIG  C06   N08  C02   117.13  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
 CIG  CONST_01  C05   N04  C03  C02    0.00  0.0  0
 CIG  CONST_02  C05   C06  N08  C02    0.00  0.0  0
 CIG  CONST_03  C06   N08  C02  C03    0.00  0.0  0
 CIG  CONST_04  C06   C05  N04  C03    0.00  0.0  0
 CIG  CONST_05  N08   C02  C03  N04    0.00  0.0  0
 CIG  CONST_06  N08   C06  C05  N04    0.00  0.0  0
 CIG  CONST_07  N04   C03  C02  N01  180.00  0.0  0
 CIG  CONST_08  C06   N08  C02  N01  180.00  0.0  0
 CIG  CONST_09  CL1   C06  N08  C02  180.00  0.0  0
 CIG  CONST_10  CL1   C06  C05  N04  180.00  0.0  0
 CIG  CONST_11  H05   C05  N04  C03  180.00  0.0  0
 CIG  CONST_12  H03   C03  N04  C05  180.00  0.0  0
 CIG  CONST_13  H011  N01  C02  C03    0.00  0.0  0
 CIG  CONST_14  H012  N01  C02  C03  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
 CIG  plan-1  N01   0.020
 CIG  plan-1  C02   0.020
 CIG  plan-1  C03   0.020
 CIG  plan-1  N04   0.020
 CIG  plan-1  C05   0.020
 CIG  plan-1  C06   0.020
 CIG  plan-1  CL1   0.020
 CIG  plan-1  N08   0.020
 CIG  plan-1  H03   0.020
 CIG  plan-1  H05   0.020
 CIG  plan-2  N01   0.020
 CIG  plan-2  C02   0.020
 CIG  plan-2  H011  0.020
 CIG  plan-2  H012  0.020

