# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 10:18:08 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 2-chloranylpyridin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccnc1Cl
#
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
 L97  L97  2-chloranylpyridin-3-amine  ligand  13  8  .  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_L97
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
 L97  CL  CL  CL    0  -0.118   1.9992  -0.5370   0.0649
 L97  C4  C   CR6   0   0.067   0.2668  -0.3301   0.0370
 L97  C   C   CR6   0   0.313  -0.2437   0.9774   0.0645
 L97  N   N   NH2   0  -0.849   0.5493   2.0852   0.1608
 L97  N1  N   N     0  -0.374  -0.4492  -1.4204  -0.0059
 L97  C3  C   CR16  0  -0.104  -1.7737  -1.3194  -0.0234
 L97  C2  C   CR16  0  -0.311  -2.4070  -0.0871   0.0001
 L97  C1  C   CR16  0  -0.223  -1.6394   1.0624   0.0413
 L97  H1  H   HNH2  0   0.385   1.4982   2.0060  -0.1673
 L97  H2  H   HNH2  0   0.393   0.1199   2.9583  -0.0991
 L97  H3  H   HCR6  0   0.266  -2.3351  -2.2445  -0.0582
 L97  H4  H   HCR6  0   0.274  -3.4863  -0.0251  -0.0164
 L97  H5  H   HCR6  0   0.283  -2.1120   2.0370   0.0580

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
 L97  N   C   single    1.366  0.020  1.366
 L97  C1  C2  aromatic  1.383  0.020  1.383
 L97  C1  C   aromatic  1.398  0.020  1.398
 L97  C2  C3  aromatic  1.386  0.020  1.386
 L97  C   C4  aromatic  1.404  0.020  1.404
 L97  C3  N1  aromatic  1.328  0.020  1.328
 L97  C4  N1  aromatic  1.305  0.020  1.305
 L97  C4  CL  single    1.745  0.020  1.745
 L97  N   H1  single    0.890  0.020  1.040
 L97  N   H2  single    0.890  0.020  1.040
 L97  C3  H3  single    0.930  0.020  1.080
 L97  C2  H4  single    0.930  0.020  1.080
 L97  C1  H5  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
 L97  N1  C4  C   125.39  3.000
 L97  N1  C4  CL  116.50  3.000
 L97  C   C4  CL  118.11  3.000
 L97  C1  C   N   122.10  3.000
 L97  C1  C   C4  114.78  3.000
 L97  N   C   C4  123.07  3.000
 L97  H2  N   H1  112.70  3.000
 L97  H2  N   C   115.94  3.000
 L97  H1  N   C   117.41  3.000
 L97  C3  N1  C4  118.94  3.000
 L97  H3  C3  C2  121.56  3.000
 L97  H3  C3  N1  116.90  3.000
 L97  C2  C3  N1  121.54  3.000
 L97  H4  C2  C1  120.46  3.000
 L97  H4  C2  C3  120.46  3.000
 L97  C1  C2  C3  119.07  3.000
 L97  H5  C1  C2  120.40  3.000
 L97  H5  C1  C   119.33  3.000
 L97  C2  C1  C   120.27  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
 L97  CONST_01  C2  C1  C   C4    0.00  0.0  0
 L97  CONST_02  C2  C3  N1  C4    0.00  0.0  0
 L97  CONST_03  C3  C2  C1  C     0.00  0.0  0
 L97  CONST_04  C3  N1  C4  C     0.00  0.0  0
 L97  CONST_05  C1  C2  C3  N1    0.00  0.0  0
 L97  CONST_06  C1  C   C4  N1    0.00  0.0  0
 L97  CONST_07  C1  C   C4  CL  180.00  0.0  0
 L97  CONST_08  C3  N1  C4  CL  180.00  0.0  0
 L97  CONST_09  C2  C1  C   N   180.00  0.0  0
 L97  CONST_10  N1  C4  C   N   180.00  0.0  0
 L97  CONST_11  H5  C1  C   C4  180.00  0.0  0
 L97  CONST_12  H3  C3  N1  C4  180.00  0.0  0
 L97  CONST_13  H4  C2  C1  C   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
 L97  plan-1  CL  0.020
 L97  plan-1  C4  0.020
 L97  plan-1  C   0.020
 L97  plan-1  N   0.020
 L97  plan-1  N1  0.020
 L97  plan-1  C3  0.020
 L97  plan-1  C2  0.020
 L97  plan-1  C1  0.020
 L97  plan-1  H3  0.020
 L97  plan-1  H4  0.020
 L97  plan-1  H5  0.020
 L97  plan-2  C   0.020
 L97  plan-2  N   0.020
 L97  plan-2  H1  0.020
 L97  plan-2  H2  0.020

