# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 02:05:59 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(4-chlorophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(Cl)cc1
#
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
 C2B  C2B  1-(4-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_C2B
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
 C2B  N1    N   NH2   0  -0.796   3.6616   0.6763  -0.5088
 C2B  CB    C   CH2   0  -0.328   2.9705  -0.2994   0.3117
 C2B  CG    C   CR6   0   0.087   1.4699  -0.1762   0.2190
 C2B  CD1   C   CR16  0  -0.305   0.6640  -1.2598   0.5617
 C2B  CE1   C   CR16  0  -0.199  -0.7190  -1.1745   0.5219
 C2B  CZ    C   CR6   0  -0.057  -1.3073   0.0159   0.1229
 C2B  CE2   C   CR16  0  -0.197  -0.5329   1.1080  -0.2309
 C2B  CD2   C   CR16  0  -0.301   0.8512   1.0045  -0.1787
 C2B  CL    CL  CL    0  -0.139  -3.0383   0.1347   0.0584
 C2B  HN11  H   HNH2  0   0.357   4.6535   0.6291  -0.3169
 C2B  HN12  H   HNH2  0   0.346   3.5538   0.4396  -1.4871
 C2B  HB1   H   HCH2  0   0.217   3.2449  -1.3404   0.0933
 C2B  HB2   H   HCH2  0   0.246   3.2639  -0.1285   1.3520
 C2B  HD1   H   HCR6  0   0.257   1.1206  -2.1942   0.8667
 C2B  HE1   H   HCR6  0   0.276  -1.3269  -2.0274   0.7923
 C2B  HE2   H   HCR6  0   0.275  -0.9974   2.0327  -0.5465
 C2B  HD2   H   HCR6  0   0.259   1.4551   1.8569  -0.4590

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
 C2B  N1   CB    single    1.450  0.020  1.450
 C2B  N1   HN11  single    0.890  0.020  1.040
 C2B  N1   HN12  single    0.890  0.020  1.040
 C2B  CB   CG    single    1.509  0.020  1.509
 C2B  CB   HB1   single    0.970  0.020  1.090
 C2B  CB   HB2   single    0.970  0.020  1.090
 C2B  CG   CD1   aromatic  1.393  0.020  1.393
 C2B  CG   CD2   aromatic  1.391  0.020  1.391
 C2B  CD1  CE1   aromatic  1.386  0.020  1.386
 C2B  CD1  HD1   single    0.930  0.020  1.080
 C2B  CE1  CZ    aromatic  1.386  0.020  1.386
 C2B  CE1  HE1   single    0.930  0.020  1.080
 C2B  CZ   CE2   aromatic  1.385  0.020  1.385
 C2B  CZ   CL    single    1.736  0.020  1.736
 C2B  CE2  CD2   aromatic  1.389  0.020  1.389
 C2B  CE2  HE2   single    0.930  0.020  1.080
 C2B  CD2  HD2   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
 C2B  HN12  N1   HN11  106.07  3.000
 C2B  HN12  N1   CB    109.80  3.000
 C2B  HN11  N1   CB    109.19  3.000
 C2B  HB2   CB   HB1   105.67  3.000
 C2B  HB2   CB   CG    108.20  3.000
 C2B  HB1   CB   CG    108.28  3.000
 C2B  HB2   CB   N1    107.76  3.000
 C2B  HB1   CB   N1    113.96  3.000
 C2B  CG    CB   N1    112.61  3.000
 C2B  CD2   CG   CD1   118.24  3.000
 C2B  CD2   CG   CB    121.96  3.000
 C2B  CD1   CG   CB    119.79  3.000
 C2B  HD1   CD1  CE1   118.79  3.000
 C2B  HD1   CD1  CG    119.74  3.000
 C2B  CE1   CD1  CG    121.48  3.000
 C2B  HE1   CE1  CZ    120.70  3.000
 C2B  HE1   CE1  CD1   120.32  3.000
 C2B  CZ    CE1  CD1   118.98  3.000
 C2B  CL    CZ   CE2   119.61  3.000
 C2B  CL    CZ   CE1   119.50  3.000
 C2B  CE2   CZ   CE1   120.89  3.000
 C2B  HE2   CE2  CD2   120.17  3.000
 C2B  HE2   CE2  CZ    120.57  3.000
 C2B  CD2   CE2  CZ    119.26  3.000
 C2B  HD2   CD2  CE2   119.20  3.000
 C2B  HD2   CD2  CG    119.65  3.000
 C2B  CE2   CD2  CG    121.15  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
 C2B  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 C2B  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 C2B  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 C2B  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 C2B  CONST_05  CD2   CG   CD1  CE1    0.00   0.0  0
 C2B  CONST_06  CD2   CE2  CZ   CE1    0.00   0.0  0
 C2B  CONST_07  CE1   CD1  CG   CB   180.00   0.0  0
 C2B  CONST_08  CE2   CD2  CG   CB   180.00   0.0  0
 C2B  CONST_09  CL    CZ   CE1  CD1  180.00   0.0  0
 C2B  CONST_10  CL    CZ   CE2  CD2  180.00   0.0  0
 C2B  CONST_11  HE1   CE1  CD1  CG   180.00   0.0  0
 C2B  CONST_12  HE2   CE2  CD2  CG   180.00   0.0  0
 C2B  CONST_13  HD2   CD2  CG   CD1  180.00   0.0  0
 C2B  CONST_14  HD1   CD1  CE1  CZ   180.00   0.0  0
 C2B  Var_01    CD1   CG   CB   N1   158.84  30.0  2
 C2B  Var_02    HN11  N1   CB   CG   172.66  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
 C2B  plan-1  CB   0.020
 C2B  plan-1  CG   0.020
 C2B  plan-1  CD1  0.020
 C2B  plan-1  CE1  0.020
 C2B  plan-1  CZ   0.020
 C2B  plan-1  CE2  0.020
 C2B  plan-1  CD2  0.020
 C2B  plan-1  CL   0.020
 C2B  plan-1  HD1  0.020
 C2B  plan-1  HE1  0.020
 C2B  plan-1  HE2  0.020
 C2B  plan-1  HD2  0.020

