# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 04:56:17 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-chloro-6-(1H-1,2,4-triazol-3-yl)pyrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cncc(n1)c2n[nH]cn2
#
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
 L5V  L5V  2-chloro-6-(1H-1,2,4-triazol-3-yl)pyrazine  ligand  16  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L5V
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
 L5V  CL1  CL  CL    0  -0.090  -3.1132  -1.2505  -0.0160
 L5V  C2   C   CR6   0   0.115  -1.8644  -0.0588   0.0053
 L5V  C3   C   CR16  0  -0.046  -2.2092   1.2898   0.0283
 L5V  N4   N   N     0  -0.343  -1.2613   2.2088   0.0441
 L5V  C5   C   CR16  0  -0.070   0.0002   1.8042   0.0375
 L5V  C6   C   CR6   0   0.154   0.3261   0.4505   0.0151
 L5V  N7   N   N     0  -0.350  -0.6279  -0.4768  -0.0009
 L5V  C8   C   CR5   0   0.296   1.7178   0.0076   0.0085
 L5V  N9   N   N     0  -0.243   2.0638  -1.2617  -0.0201
 L5V  N10  N   NR15  0  -0.403   3.3884  -1.1985  -0.0161
 L5V  C11  C   CR15  0   0.111   3.8016   0.0699   0.0139
 L5V  N12  N   N     0  -0.464   2.7606   0.8674   0.0303
 L5V  H3   H   HCR6  0   0.301  -3.2430   1.6110   0.0331
 L5V  H5   H   HCR6  0   0.286   0.7714   2.5629   0.0501
 L5V  H10  H   HNR5  0   0.442   3.9458  -2.0400  -0.0351
 L5V  H11  H   HCR5  0   0.306   4.8408   0.3570   0.0222

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
 L5V  CL1  C2   single    1.726  0.020  1.726
 L5V  C2   C3   aromatic  1.392  0.020  1.392
 L5V  C2   N7   aromatic  1.305  0.020  1.305
 L5V  C3   N4   aromatic  1.320  0.020  1.320
 L5V  N4   C5   aromatic  1.325  0.020  1.325
 L5V  C5   C6   aromatic  1.393  0.020  1.393
 L5V  C6   N7   aromatic  1.331  0.020  1.331
 L5V  C6   C8   single    1.461  0.020  1.461
 L5V  C8   N9   aromatic  1.316  0.020  1.316
 L5V  C8   N12  aromatic  1.352  0.020  1.352
 L5V  N9   N10  aromatic  1.326  0.020  1.326
 L5V  N10  C11  aromatic  1.334  0.020  1.334
 L5V  C11  N12  aromatic  1.311  0.020  1.311
 L5V  C3   H3   single    0.930  0.020  1.080
 L5V  C5   H5   single    0.930  0.020  1.080
 L5V  N10  H10  single    0.860  0.020  1.020
 L5V  C11  H11  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
 L5V  N7   C2   C3   123.02  3.000
 L5V  N7   C2   CL1  117.66  3.000
 L5V  C3   C2   CL1  119.32  3.000
 L5V  H3   C3   N4   118.62  3.000
 L5V  H3   C3   C2   121.61  3.000
 L5V  N4   C3   C2   119.78  3.000
 L5V  C5   N4   C3   118.10  3.000
 L5V  H5   C5   C6   121.01  3.000
 L5V  H5   C5   N4   117.68  3.000
 L5V  C6   C5   N4   121.32  3.000
 L5V  C8   C6   N7   118.15  3.000
 L5V  C8   C6   C5   121.19  3.000
 L5V  N7   C6   C5   120.66  3.000
 L5V  C6   N7   C2   117.12  3.000
 L5V  N12  C8   N9   114.27  3.000
 L5V  N12  C8   C6   122.83  3.000
 L5V  N9   C8   C6   122.90  3.000
 L5V  N10  N9   C8   102.51  3.000
 L5V  H10  N10  C11  128.45  3.000
 L5V  H10  N10  N9   120.78  3.000
 L5V  C11  N10  N9   110.78  3.000
 L5V  H11  C11  N12  127.09  3.000
 L5V  H11  C11  N10  123.49  3.000
 L5V  N12  C11  N10  109.42  3.000
 L5V  C11  N12  C8   103.02  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
 L5V  CONST_01  C5   N4   C3   C2     0.00  0.0  0
 L5V  CONST_02  C5   C6   N7   C2     0.00  0.0  0
 L5V  CONST_03  C8   C6   N7   C2   180.00  0.0  0
 L5V  CONST_04  C6   N7   C2   C3     0.00  0.0  0
 L5V  CONST_05  C6   C5   N4   C3     0.00  0.0  0
 L5V  CONST_06  N7   C2   C3   N4     0.00  0.0  0
 L5V  CONST_07  N7   C6   C5   N4     0.00  0.0  0
 L5V  CONST_08  C8   C6   C5   N4   180.00  0.0  0
 L5V  CONST_09  N9   C8   C6   C5   180.00  0.0  0
 L5V  CONST_10  N12  C8   C6   C5     0.00  0.0  0
 L5V  CONST_11  N10  N9   C8   C6   180.00  0.0  0
 L5V  CONST_12  C11  N12  C8   C6   180.00  0.0  0
 L5V  CONST_13  N9   C8   C6   N7     0.00  0.0  0
 L5V  CONST_14  N12  C8   C6   N7   180.00  0.0  0
 L5V  CONST_15  C11  N10  N9   C8     0.00  0.0  0
 L5V  CONST_16  N10  C11  N12  C8     0.00  0.0  0
 L5V  CONST_17  C11  N12  C8   N9     0.00  0.0  0
 L5V  CONST_18  N12  C11  N10  N9     0.00  0.0  0
 L5V  CONST_19  N12  C8   N9   N10    0.00  0.0  0
 L5V  CONST_20  N4   C3   C2   CL1  180.00  0.0  0
 L5V  CONST_21  C6   N7   C2   CL1  180.00  0.0  0
 L5V  CONST_22  H5   C5   N4   C3   180.00  0.0  0
 L5V  CONST_23  H3   C3   N4   C5   180.00  0.0  0
 L5V  CONST_24  H10  N10  N9   C8   180.00  0.0  0
 L5V  CONST_25  H11  C11  N12  C8   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
 L5V  plan-1  C6   0.020
 L5V  plan-1  C8   0.020
 L5V  plan-1  N9   0.020
 L5V  plan-1  N10  0.020
 L5V  plan-1  C11  0.020
 L5V  plan-1  N12  0.020
 L5V  plan-1  H10  0.020
 L5V  plan-1  H11  0.020
 L5V  plan-2  CL1  0.020
 L5V  plan-2  C2   0.020
 L5V  plan-2  C3   0.020
 L5V  plan-2  N4   0.020
 L5V  plan-2  C5   0.020
 L5V  plan-2  C6   0.020
 L5V  plan-2  N7   0.020
 L5V  plan-2  C8   0.020
 L5V  plan-2  H3   0.020
 L5V  plan-2  H5   0.020

