# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 14:38:22 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (4-methoxy-3-oxidanyl-phenyl)methylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[NH3+])cc1O
#
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
 BJK  BJK  (4-methoxy-3-oxidanyl-phenyl)methylazanium  ligand  23  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BJK
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
 BJK  C4   C  CR6   0   0.072   1.5390  -0.2237   0.3679
 BJK  C5   C  CR16  0  -0.295   0.8108  -1.4005   0.3195
 BJK  C6   C  CH2   0  -0.407   3.0288  -0.2533   0.5000
 BJK  C7   C  CH3   0  -0.434  -3.3836  -1.1384  -0.1257
 BJK  O    O  OH1   0  -0.628  -1.1050   2.2444   0.0117
 BJK  C2   C  CR6   0   0.297  -0.4953   1.0483   0.1071
 BJK  C1   C  CR6   0   0.301  -1.2297  -0.1516   0.0566
 BJK  O1   O  O2    0  -0.484  -2.5577   0.0100  -0.0928
 BJK  C3   C  CR16  0  -0.367   0.8767   1.0004   0.2629
 BJK  C    C  CR16  0  -0.367  -0.5721  -1.3661   0.1644
 BJK  N    N  NT3   1  -0.768   3.6766  -0.1760  -0.8440
 BJK  H1   H  HCR6  0   0.263   1.3108  -2.3569   0.4088
 BJK  H3   H  HCH2  0   0.312   3.4111   0.5883   1.0729
 BJK  H2   H  HCH2  0   0.313   3.3797  -1.1748   0.9580
 BJK  H6   H  HCH3  0   0.234  -3.1403  -1.7866  -0.9709
 BJK  H4   H  HCH3  0   0.234  -3.3082  -1.7160   0.7988
 BJK  H5   H  HCH3  0   0.265  -4.4038  -0.7816  -0.2369
 BJK  H7   H  HOH1  0   0.474  -2.0599   2.1280  -0.0660
 BJK  H8   H  HCR6  0   0.271   1.4326   1.9302   0.3114
 BJK  H9   H  HCR6  0   0.289  -1.1231  -2.2967   0.1323
 BJK  H10  H  HNT3  0   0.478   4.6940  -0.1885  -0.7716
 BJK  H11  H  HNT3  0   0.472   3.4065  -0.9594  -1.4380
 BJK  H12  H  HNT3  0   0.472   3.4220   0.6788  -1.3381

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
 BJK  C6  C4   single    1.496  0.020  1.496
 BJK  C6  N    single    1.494  0.020  1.494
 BJK  C3  C4   aromatic  1.396  0.020  1.396
 BJK  C3  C2   aromatic  1.382  0.020  1.382
 BJK  C4  C5   aromatic  1.385  0.020  1.385
 BJK  O   C2   single    1.346  0.020  1.346
 BJK  C2  C1   aromatic  1.408  0.020  1.408
 BJK  C5  C    aromatic  1.392  0.020  1.392
 BJK  C1  C    aromatic  1.385  0.020  1.385
 BJK  C1  O1   single    1.346  0.020  1.346
 BJK  O1  C7   single    1.415  0.020  1.415
 BJK  C5  H1   single    0.930  0.020  1.080
 BJK  C6  H3   single    0.970  0.020  1.090
 BJK  C6  H2   single    0.970  0.020  1.090
 BJK  C7  H6   single    0.970  0.020  1.090
 BJK  C7  H4   single    0.970  0.020  1.090
 BJK  C7  H5   single    0.970  0.020  1.090
 BJK  O   H7   single    0.850  0.020  0.980
 BJK  C3  H8   single    0.930  0.020  1.080
 BJK  C   H9   single    0.930  0.020  1.080
 BJK  N   H10  single    0.890  0.020  1.040
 BJK  N   H11  single    0.890  0.020  1.040
 BJK  N   H12  single    0.890  0.020  1.040

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
 BJK  C3   C4  C6   119.77  3.000
 BJK  C3   C4  C5   119.55  3.000
 BJK  C6   C4  C5   120.66  3.000
 BJK  H1   C5  C    119.33  3.000
 BJK  H1   C5  C4   120.32  3.000
 BJK  C    C5  C4   120.35  3.000
 BJK  H2   C6  H3   108.70  3.000
 BJK  H2   C6  N    106.43  3.000
 BJK  H3   C6  N    106.34  3.000
 BJK  H2   C6  C4   112.05  3.000
 BJK  H3   C6  C4   112.41  3.000
 BJK  N    C6  C4   110.57  3.000
 BJK  H5   C7  H4   108.96  3.000
 BJK  H5   C7  H6   108.95  3.000
 BJK  H4   C7  H6   109.00  3.000
 BJK  H5   C7  O1   106.50  3.000
 BJK  H4   C7  O1   111.66  3.000
 BJK  H6   C7  O1   111.68  3.000
 BJK  H7   O   C2   110.28  3.000
 BJK  C3   C2  C1   119.51  3.000
 BJK  C1   C2  O    121.24  3.000
 BJK  C3   C2  O    119.24  3.000
 BJK  C    C1  O1   125.60  3.000
 BJK  O1   C1  C2   114.61  3.000
 BJK  C    C1  C2   119.79  3.000
 BJK  C1   O1  C7   118.75  3.000
 BJK  H8   C3  C2   118.98  3.000
 BJK  H8   C3  C4   120.36  3.000
 BJK  C2   C3  C4   120.67  3.000
 BJK  H9   C   C1   120.67  3.000
 BJK  H9   C   C5   119.20  3.000
 BJK  C1   C   C5   120.13  3.000
 BJK  H12  N   H11  107.20  3.000
 BJK  H12  N   H10  107.08  3.000
 BJK  H11  N   H10  107.23  3.000
 BJK  H12  N   C6   111.78  3.000
 BJK  H11  N   C6   111.69  3.000
 BJK  H10  N   C6   111.59  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
 BJK  CONST_01  C1   C2  C3  C4     0.00   0.0  0
 BJK  CONST_02  C1   C   C5  C4     0.00   0.0  0
 BJK  CONST_03  C2   C3  C4  C5     0.00   0.0  0
 BJK  CONST_04  C2   C1  C   C5     0.00   0.0  0
 BJK  CONST_05  C    C5  C4  C3     0.00   0.0  0
 BJK  CONST_06  C    C1  C2  C3     0.00   0.0  0
 BJK  CONST_07  O    C2  C3  C4   180.00   0.0  0
 BJK  CONST_08  O1   C1  C   C5   180.00   0.0  0
 BJK  CONST_09  C2   C3  C4  C6   180.00   0.0  0
 BJK  CONST_10  C    C5  C4  C6   180.00   0.0  0
 BJK  CONST_11  C    C1  C2  O    180.00   0.0  0
 BJK  CONST_12  C3   C2  C1  O1   180.00   0.0  0
 BJK  CONST_13  H9   C   C5  C4   180.00   0.0  0
 BJK  CONST_14  H8   C3  C4  C5   180.00   0.0  0
 BJK  CONST_15  H1   C5  C   C1   180.00   0.0  0
 BJK  Var_01    N    C6  C4  C5    94.37  30.0  3
 BJK  Var_02    C2   C1  O1  C7  -178.67  30.0  2
 BJK  Var_03    H10  N   C6  C4   179.60  30.0  3
 BJK  Var_04    H6   C7  O1  C1   -61.98  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
 BJK  plan-1  C4  0.020
 BJK  plan-1  C5  0.020
 BJK  plan-1  C6  0.020
 BJK  plan-1  O   0.020
 BJK  plan-1  C2  0.020
 BJK  plan-1  C1  0.020
 BJK  plan-1  O1  0.020
 BJK  plan-1  C3  0.020
 BJK  plan-1  C   0.020
 BJK  plan-1  H1  0.020
 BJK  plan-1  H8  0.020
 BJK  plan-1  H9  0.020

