# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 02:07:19 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(3-chlorophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(Cl)c1
#
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
 C2A  C2A  1-(3-chlorophenyl)methanamine  ligand  17  9  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C2A
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
 C2A  N    N   NH2   0  -0.794   2.8634   1.6400  -0.4124
 C2A  C    C   CH2   0  -0.333   2.6995   0.4563   0.4102
 C2A  C1   C   CR6   0   0.079   1.3565  -0.2004   0.2074
 C2A  C2   C   CR16  0  -0.297   1.2201  -1.5785   0.3481
 C2A  C3   C   CR16  0  -0.247  -0.0180  -2.1875   0.2006
 C2A  C4   C   CR16  0  -0.233  -1.1441  -1.4334  -0.0962
 C2A  C5   C   CR6   0  -0.019  -0.9976  -0.0626  -0.2400
 C2A  C6   C   CR16  0  -0.252   0.2307   0.5608  -0.0951
 C2A  CL8  CL  CL    0  -0.138  -2.3942   0.9019  -0.6134
 C2A  HN1  H   HNH2  0   0.357   3.7159   2.1152  -0.1469
 C2A  HN2  H   HNH2  0   0.346   2.9839   1.3666  -1.3795
 C2A  HC1  H   HCH2  0   0.220   3.4805  -0.3016   0.2652
 C2A  HC2  H   HCH2  0   0.247   2.7748   0.7630   1.4577
 C2A  H2   H   HCR6  0   0.253   2.0920  -2.1826   0.5689
 C2A  H3   H   HCR6  0   0.265  -0.1104  -3.2603   0.3083
 C2A  H4   H   HCR6  0   0.276  -2.1102  -1.9039  -0.2183
 C2A  H6   H   HCR6  0   0.269   0.3234   1.6309  -0.2223

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
 C2A  N   C    single    1.451  0.020  1.451
 C2A  N   HN1  single    0.890  0.020  1.040
 C2A  N   HN2  single    0.890  0.020  1.040
 C2A  C   C1   single    1.509  0.020  1.509
 C2A  C   HC1  single    0.970  0.020  1.090
 C2A  C   HC2  single    0.970  0.020  1.090
 C2A  C1  C2   aromatic  1.392  0.020  1.392
 C2A  C1  C6   aromatic  1.392  0.020  1.392
 C2A  C2  C3   aromatic  1.388  0.020  1.388
 C2A  C2  H2   single    0.930  0.020  1.080
 C2A  C3  C4   aromatic  1.387  0.020  1.387
 C2A  C3  H3   single    0.930  0.020  1.080
 C2A  C4  C5   aromatic  1.386  0.020  1.386
 C2A  C4  H4   single    0.930  0.020  1.080
 C2A  C5  C6   aromatic  1.385  0.020  1.385
 C2A  C5  CL8  single    1.738  0.020  1.738
 C2A  C6  H6   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
 C2A  HN2  N   HN1  106.10  3.000
 C2A  HN2  N   C    109.57  3.000
 C2A  HN1  N   C    109.25  3.000
 C2A  HC2  C   HC1  105.73  3.000
 C2A  HC2  C   C1   108.18  3.000
 C2A  HC1  C   C1   108.36  3.000
 C2A  HC2  C   N    107.84  3.000
 C2A  HC1  C   N    114.07  3.000
 C2A  C1   C   N    112.30  3.000
 C2A  C6   C1  C2   118.95  3.000
 C2A  C6   C1  C    120.73  3.000
 C2A  C2   C1  C    120.30  3.000
 C2A  H2   C2  C3   119.67  3.000
 C2A  H2   C2  C1   119.59  3.000
 C2A  C3   C2  C1   120.74  3.000
 C2A  H3   C3  C4   119.39  3.000
 C2A  H3   C3  C2   120.04  3.000
 C2A  C4   C3  C2   120.56  3.000
 C2A  H4   C4  C5   120.87  3.000
 C2A  H4   C4  C3   120.85  3.000
 C2A  C5   C4  C3   118.29  3.000
 C2A  CL8  C5  C6   119.04  3.000
 C2A  CL8  C5  C4   119.09  3.000
 C2A  C6   C5  C4   121.87  3.000
 C2A  H6   C6  C5   120.60  3.000
 C2A  H6   C6  C1   119.81  3.000
 C2A  C5   C6  C1   119.59  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
 C2A  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 C2A  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 C2A  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 C2A  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 C2A  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 C2A  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 C2A  CONST_07  C3   C2  C1  C   180.00   0.0  0
 C2A  CONST_08  C5   C6  C1  C   180.00   0.0  0
 C2A  CONST_09  CL8  C5  C6  C1  180.00   0.0  0
 C2A  CONST_10  CL8  C5  C4  C3  180.00   0.0  0
 C2A  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 C2A  CONST_12  H6   C6  C1  C2  180.00   0.0  0
 C2A  CONST_13  H4   C4  C3  C2  180.00   0.0  0
 C2A  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 C2A  Var_01    C2   C1  C   N   149.00  30.0  2
 C2A  Var_02    HN1  N   C   C1  172.00  30.0  3

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
 C2A  plan-1  C    0.020
 C2A  plan-1  C1   0.020
 C2A  plan-1  C2   0.020
 C2A  plan-1  C3   0.020
 C2A  plan-1  C4   0.020
 C2A  plan-1  C5   0.020
 C2A  plan-1  C6   0.020
 C2A  plan-1  CL8  0.020
 C2A  plan-1  H2   0.020
 C2A  plan-1  H3   0.020
 C2A  plan-1  H4   0.020
 C2A  plan-1  H6   0.020

