# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:14:10 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: amino(phenyl)methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])c1ccccc1
#
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
 BAM  BAM  amino(phenyl)methaniminium  ligand  18  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BAM
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
 BAM  C1    C  CR6   0   0.014  -0.1910  -0.0281   0.0033
 BAM  C2    C  CR16  0  -0.263   0.5018   1.1526  -0.2588
 BAM  C3    C  CR16  0  -0.240   1.8870   1.1527  -0.2516
 BAM  C4    C  CR16  0  -0.235   2.5817  -0.0177   0.0250
 BAM  C5    C  CR16  0  -0.240   1.8915  -1.1930   0.2904
 BAM  C6    C  CR16  0  -0.263   0.5061  -1.2037   0.2760
 BAM  C     C  C     0   0.583  -1.6624  -0.0324  -0.0062
 BAM  N1    N  NH2   0  -0.761  -2.3088   1.0055   0.4651
 BAM  N2    N  NC2   1  -0.761  -2.2963  -1.0739  -0.4866
 BAM  HC21  H  HCR6  0   0.282  -0.0302   2.0649  -0.4963
 BAM  HC31  H  HCR6  0   0.276   2.4232   2.0665  -0.4684
 BAM  HC41  H  HCR6  0   0.276   3.6635  -0.0130   0.0333
 BAM  HC51  H  HCR6  0   0.276   2.4308  -2.1028   0.5158
 BAM  HC61  H  HCR6  0   0.283  -0.0223  -2.1203   0.5050
 BAM  HN11  H  HNH2  0   0.447  -1.8196   1.7450   0.9423
 BAM  HN12  H  HNH2  0   0.439  -3.3147   1.0746   0.4283
 BAM  HN21  H  HNC2  0   0.439  -3.3022  -1.1498  -0.4623
 BAM  HN22  H  HNC2  0   0.447  -1.7956  -1.8103  -0.9563

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
 BAM  C1  C2    aromatic  1.394  0.020  1.394
 BAM  C1  C6    aromatic  1.394  0.020  1.394
 BAM  C1  C     single    1.471  0.020  1.471
 BAM  C2  C3    aromatic  1.385  0.020  1.385
 BAM  C2  HC21  single    0.930  0.020  1.080
 BAM  C3  C4    aromatic  1.389  0.020  1.389
 BAM  C3  HC31  single    0.930  0.020  1.080
 BAM  C4  C5    aromatic  1.389  0.020  1.389
 BAM  C4  HC41  single    0.930  0.020  1.080
 BAM  C5  C6    aromatic  1.386  0.020  1.386
 BAM  C5  HC51  single    0.930  0.020  1.080
 BAM  C6  HC61  single    0.930  0.020  1.080
 BAM  C   N1    single    1.310  0.020  1.310
 BAM  C   N2    double    1.310  0.020  1.310
 BAM  N1  HN11  single    0.860  0.020  1.020
 BAM  N1  HN12  single    0.860  0.020  1.020
 BAM  N2  HN21  single    0.860  0.020  1.020
 BAM  N2  HN22  single    0.860  0.020  1.020

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
 BAM  C     C1  C6    119.93  3.000
 BAM  C     C1  C2    119.89  3.000
 BAM  C6    C1  C2    120.18  3.000
 BAM  HC21  C2  C3    119.51  3.000
 BAM  HC21  C2  C1    120.72  3.000
 BAM  C3    C2  C1    119.74  3.000
 BAM  HC31  C3  C4    120.26  3.000
 BAM  HC31  C3  C2    119.65  3.000
 BAM  C4    C3  C2    120.08  3.000
 BAM  HC41  C4  C5    119.94  3.000
 BAM  HC41  C4  C3    119.88  3.000
 BAM  C5    C4  C3    120.18  3.000
 BAM  HC51  C5  C6    119.63  3.000
 BAM  HC51  C5  C4    120.27  3.000
 BAM  C6    C5  C4    120.10  3.000
 BAM  HC61  C6  C5    119.50  3.000
 BAM  HC61  C6  C1    120.76  3.000
 BAM  C5    C6  C1    119.72  3.000
 BAM  N2    C   N1    121.52  3.000
 BAM  N2    C   C1    119.24  3.000
 BAM  N1    C   C1    119.25  3.000
 BAM  HN12  N1  HN11  116.83  3.000
 BAM  HN12  N1  C     122.20  3.000
 BAM  HN11  N1  C     120.83  3.000
 BAM  HN22  N2  HN21  116.87  3.000
 BAM  HN22  N2  C     120.79  3.000
 BAM  HN21  N2  C     122.22  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
 BAM  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 BAM  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 BAM  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 BAM  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 BAM  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 BAM  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 BAM  CONST_07  C     C1  C2  C3  180.00   0.0  0
 BAM  CONST_08  C     C1  C6  C5  180.00   0.0  0
 BAM  CONST_09  HC31  C3  C2  C1  180.00   0.0  0
 BAM  CONST_10  HC51  C5  C6  C1  180.00   0.0  0
 BAM  CONST_11  HC61  C6  C1  C2  180.00   0.0  0
 BAM  CONST_12  HC41  C4  C3  C2  180.00   0.0  0
 BAM  CONST_13  HC21  C2  C3  C4  180.00   0.0  0
 BAM  CONST_14  HN11  N1  C   C1    0.00   0.0  0
 BAM  CONST_15  HN12  N1  C   C1  180.00   0.0  0
 BAM  CONST_16  HN21  N2  C   C1  180.00   0.0  0
 BAM  CONST_17  HN22  N2  C   C1    0.00   0.0  0
 BAM  Var_01    N1    C   C1  C2  -37.31  30.0  2

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
 BAM  plan-1  C1    0.020
 BAM  plan-1  C2    0.020
 BAM  plan-1  C3    0.020
 BAM  plan-1  C4    0.020
 BAM  plan-1  C5    0.020
 BAM  plan-1  C6    0.020
 BAM  plan-1  C     0.020
 BAM  plan-1  HC21  0.020
 BAM  plan-1  HC31  0.020
 BAM  plan-1  HC41  0.020
 BAM  plan-1  HC51  0.020
 BAM  plan-1  HC61  0.020
 BAM  plan-2  C1    0.020
 BAM  plan-2  C     0.020
 BAM  plan-2  N1    0.020
 BAM  plan-2  N2    0.020
 BAM  plan-2  HN11  0.020
 BAM  plan-2  HN12  0.020
 BAM  plan-2  HN21  0.020
 BAM  plan-2  HN22  0.020

