# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 08:52:50 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 1-(4-methoxyphenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN)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
 PZM  PZM  1-(4-methoxyphenyl)methanamine  ligand  21  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PZM
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
 PZM  N1    N  NH2   0  -0.791   3.5192   0.7469  -0.5586
 PZM  CB    C  CH2   0  -0.343   2.8947  -0.1151   0.4322
 PZM  CG    C  CR6   0   0.072   1.3973  -0.1552   0.2745
 PZM  CD1   C  CR16  0  -0.295   0.6940  -1.3534   0.3830
 PZM  CE1   C  CR16  0  -0.329  -0.6856  -1.3975   0.2757
 PZM  CZ    C  CR6   0   0.364  -1.4070  -0.2260   0.0472
 PZM  CE2   C  CR16  0  -0.369  -0.7202   0.9806  -0.0743
 PZM  CD2   C  CR16  0  -0.272   0.6648   1.0020   0.0390
 PZM  O1    O  O2    0  -0.473  -2.7465  -0.3537  -0.0481
 PZM  CF1   C  CH3   0  -0.436  -3.5219   0.8147  -0.2193
 PZM  HN11  H  HNH2  0   0.351   4.5089   0.8190  -0.3591
 PZM  HN12  H  HNH2  0   0.342   3.4515   0.3141  -1.4717
 PZM  HB1   H  HCH2  0   0.234   3.1425   0.2850   1.4205
 PZM  HB2   H  HCH2  0   0.211   3.2746  -1.1461   0.4308
 PZM  HD1   H  HCR6  0   0.247   1.2368  -2.2762   0.5542
 PZM  HE1   H  HCR6  0   0.257  -1.2109  -2.3417   0.3568
 PZM  HE2   H  HCR6  0   0.273  -1.2429   1.9103  -0.2564
 PZM  HD2   H  HCR6  0   0.247   1.1822   1.9472  -0.0680
 PZM  HF11  H  HCH3  0   0.226  -3.3032   1.3185  -1.1645
 PZM  HF12  H  HCH3  0   0.258  -4.5625   0.4998  -0.2254
 PZM  HF13  H  HCH3  0   0.227  -3.3742   1.5265   0.5972

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
 PZM  N1   CB    single    1.454  0.020  1.454
 PZM  N1   HN11  single    0.890  0.020  1.040
 PZM  N1   HN12  single    0.890  0.020  1.040
 PZM  CB   CG    single    1.506  0.020  1.506
 PZM  CB   HB1   single    0.970  0.020  1.090
 PZM  CB   HB2   single    0.970  0.020  1.090
 PZM  CG   CD1   aromatic  1.394  0.020  1.394
 PZM  CG   CD2   aromatic  1.390  0.020  1.390
 PZM  CD1  CE1   aromatic  1.384  0.020  1.384
 PZM  CD1  HD1   single    0.930  0.020  1.080
 PZM  CE1  CZ    aromatic  1.395  0.020  1.395
 PZM  CE1  HE1   single    0.930  0.020  1.080
 PZM  CZ   CE2   aromatic  1.394  0.020  1.394
 PZM  CZ   O1    single    1.349  0.020  1.349
 PZM  CE2  CD2   aromatic  1.390  0.020  1.390
 PZM  CE2  HE2   single    0.930  0.020  1.080
 PZM  CD2  HD2   single    0.930  0.020  1.080
 PZM  O1   CF1   single    1.413  0.020  1.413
 PZM  CF1  HF11  single    0.970  0.020  1.090
 PZM  CF1  HF12  single    0.970  0.020  1.090
 PZM  CF1  HF13  single    0.970  0.020  1.090

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
 PZM  HN12  N1   HN11  105.87  3.000
 PZM  HN12  N1   CB    109.41  3.000
 PZM  HN11  N1   CB    109.14  3.000
 PZM  HB2   CB   HB1   105.42  3.000
 PZM  HB2   CB   CG    108.58  3.000
 PZM  HB1   CB   CG    109.23  3.000
 PZM  HB2   CB   N1    114.00  3.000
 PZM  HB1   CB   N1    107.54  3.000
 PZM  CG    CB   N1    111.80  3.000
 PZM  CD2   CG   CD1   117.59  3.000
 PZM  CD2   CG   CB    121.31  3.000
 PZM  CD1   CG   CB    121.10  3.000
 PZM  HD1   CD1  CE1   118.95  3.000
 PZM  HD1   CD1  CG    119.43  3.000
 PZM  CE1   CD1  CG    121.62  3.000
 PZM  HE1   CE1  CZ    119.56  3.000
 PZM  HE1   CE1  CD1   120.34  3.000
 PZM  CZ    CE1  CD1   120.09  3.000
 PZM  O1    CZ   CE2   124.41  3.000
 PZM  O1    CZ   CE1   116.47  3.000
 PZM  CE2   CZ   CE1   119.11  3.000
 PZM  HE2   CE2  CD2   118.81  3.000
 PZM  HE2   CE2  CZ    121.36  3.000
 PZM  CD2   CE2  CZ    119.83  3.000
 PZM  HD2   CD2  CE2   118.79  3.000
 PZM  HD2   CD2  CG    119.45  3.000
 PZM  CE2   CD2  CG    121.76  3.000
 PZM  CF1   O1   CZ    118.38  3.000
 PZM  HF13  CF1  HF12  108.79  3.000
 PZM  HF13  CF1  HF11  108.58  3.000
 PZM  HF12  CF1  HF11  108.67  3.000
 PZM  HF13  CF1  O1    111.95  3.000
 PZM  HF12  CF1  O1    106.65  3.000
 PZM  HF11  CF1  O1    112.09  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
 PZM  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 PZM  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 PZM  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 PZM  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 PZM  CONST_05  CD2   CG   CD1  CE1    0.00   0.0  0
 PZM  CONST_06  CD2   CE2  CZ   CE1    0.00   0.0  0
 PZM  CONST_07  CE1   CD1  CG   CB   180.00   0.0  0
 PZM  CONST_08  CE2   CD2  CG   CB   180.00   0.0  0
 PZM  CONST_09  O1    CZ   CE1  CD1  180.00   0.0  0
 PZM  CONST_10  O1    CZ   CE2  CD2  180.00   0.0  0
 PZM  CONST_11  HE1   CE1  CD1  CG   180.00   0.0  0
 PZM  CONST_12  HE2   CE2  CD2  CG   180.00   0.0  0
 PZM  CONST_13  HD2   CD2  CG   CD1  180.00   0.0  0
 PZM  CONST_14  HD1   CD1  CE1  CZ   180.00   0.0  0
 PZM  Var_01    CD1   CG   CB   N1   137.65  30.0  2
 PZM  Var_02    HN11  N1   CB   CG   174.31  30.0  3
 PZM  Var_03    HF11  CF1  O1   CZ    63.79  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
 PZM  plan-1  CB   0.020
 PZM  plan-1  CG   0.020
 PZM  plan-1  CD1  0.020
 PZM  plan-1  CE1  0.020
 PZM  plan-1  CZ   0.020
 PZM  plan-1  CE2  0.020
 PZM  plan-1  CD2  0.020
 PZM  plan-1  O1   0.020
 PZM  plan-1  HD1  0.020
 PZM  plan-1  HE1  0.020
 PZM  plan-1  HE2  0.020
 PZM  plan-1  HD2  0.020

