# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 16:00:01 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: [(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H]([NH3+])Cc1ccccc1
#
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
 BJQ  BJQ  '[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium'  ligand  27  13  .  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_BJQ
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
 BJQ  N     N  NT3   1  -0.781   0.5129   1.4892   1.0215
 BJQ  CA    C  CH1   0  -0.247   0.9366   0.1656   0.5043
 BJQ  C     C  C     0   0.629   2.4270   0.2317   0.2220
 BJQ  CB    C  CH2   0  -0.531   0.1118  -0.2103  -0.7308
 BJQ  CG    C  CR6   0   0.072  -1.3647  -0.2109  -0.4373
 BJQ  CD1   C  CR16  0  -0.307  -2.1857   0.8057  -0.9160
 BJQ  CD2   C  CR16  0  -0.283  -1.9260  -1.2187   0.3461
 BJQ  CE1   C  CR16  0  -0.236  -3.5442   0.8153  -0.6230
 BJQ  CE2   C  CR16  0  -0.237  -3.2808  -1.2105   0.6401
 BJQ  CZ    C  CR16  0  -0.261  -4.0937  -0.1921   0.1561
 BJQ  O     O  O     0  -0.426   3.0791   1.2351   0.3405
 BJQ  CM    C  CH3   0  -0.428   4.2740  -1.0478  -0.4635
 BJQ  OXT   O  O2    0  -0.439   2.8773  -0.9386  -0.1584
 BJQ  HN2   H  HNT3  0   0.473   0.6726   2.2438   0.3516
 BJQ  H3    H  HNT3  0   0.480  -0.4836   1.4892   1.2483
 BJQ  HN1   H  HNT3  0   0.486   1.0034   1.7469   1.8789
 BJQ  HA    H  HCH1  0   0.359   0.7589  -0.5501   1.3096
 BJQ  HBC2  H  HCH2  0   0.294   0.3394   0.4802  -1.5463
 BJQ  HBC1  H  HCH2  0   0.308   0.4320  -1.2017  -1.0510
 BJQ  HD1   H  HCR6  0   0.263  -1.7648   1.5933  -1.5305
 BJQ  HD2   H  HCR6  0   0.260  -1.3014  -2.0197   0.7253
 BJQ  HE1   H  HCR6  0   0.263  -4.1702   1.6100  -1.0071
 BJQ  HE2   H  HCR6  0   0.262  -3.7048  -2.0019   1.2441
 BJQ  HZ    H  HCR6  0   0.262  -5.1512  -0.1868   0.3852
 BJQ  HMC3  H  HCH3  0   0.252   4.5443  -0.3971  -1.2935
 BJQ  HMC2  H  HCH3  0   0.252   4.8823  -0.8035   0.4057
 BJQ  HMC1  H  HCH3  0   0.263   4.4337  -2.0838  -0.7431

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
 BJQ  N    CA    single    1.483  0.020  1.483
 BJQ  O    C     double    1.203  0.020  1.203
 BJQ  CA   C     single    1.518  0.020  1.518
 BJQ  CA   CB    single    1.532  0.020  1.532
 BJQ  C    OXT   single    1.310  0.020  1.310
 BJQ  CD2  CE2   aromatic  1.386  0.020  1.386
 BJQ  CD2  CG    aromatic  1.394  0.020  1.394
 BJQ  CE2  CZ    aromatic  1.390  0.020  1.390
 BJQ  CB   CG    single    1.505  0.020  1.505
 BJQ  CG   CD1   aromatic  1.392  0.020  1.392
 BJQ  OXT  CM    single    1.434  0.020  1.434
 BJQ  CZ   CE1   aromatic  1.387  0.020  1.387
 BJQ  CD1  CE1   aromatic  1.390  0.020  1.390
 BJQ  N    HN2   single    0.890  0.020  1.040
 BJQ  N    H3    single    0.890  0.020  1.040
 BJQ  N    HN1   single    0.890  0.020  1.040
 BJQ  CA   HA    single    0.970  0.020  1.090
 BJQ  CB   HBC2  single    0.970  0.020  1.090
 BJQ  CB   HBC1  single    0.970  0.020  1.090
 BJQ  CD1  HD1   single    0.930  0.020  1.080
 BJQ  CD2  HD2   single    0.930  0.020  1.080
 BJQ  CE1  HE1   single    0.930  0.020  1.080
 BJQ  CE2  HE2   single    0.930  0.020  1.080
 BJQ  CZ   HZ    single    0.930  0.020  1.080
 BJQ  CM   HMC3  single    0.970  0.020  1.090
 BJQ  CM   HMC2  single    0.970  0.020  1.090
 BJQ  CM   HMC1  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
 BJQ  HN1   N    H3    106.38  3.000
 BJQ  HN1   N    HN2   106.81  3.000
 BJQ  H3    N    HN2   107.34  3.000
 BJQ  HN1   N    CA    112.39  3.000
 BJQ  H3    N    CA    110.85  3.000
 BJQ  HN2   N    CA    112.70  3.000
 BJQ  HA    CA   CB    110.25  3.000
 BJQ  HA    CA   C     108.99  3.000
 BJQ  CB    CA   C     112.91  3.000
 BJQ  HA    CA   N     106.34  3.000
 BJQ  CB    CA   N     110.26  3.000
 BJQ  C     CA   N     107.85  3.000
 BJQ  OXT   C    O     125.97  3.000
 BJQ  OXT   C    CA    110.64  3.000
 BJQ  O     C    CA    123.39  3.000
 BJQ  HBC1  CB   HBC2  107.12  3.000
 BJQ  HBC1  CB   CG    110.19  3.000
 BJQ  HBC2  CB   CG    110.50  3.000
 BJQ  HBC1  CB   CA    107.56  3.000
 BJQ  HBC2  CB   CA    109.54  3.000
 BJQ  CG    CB   CA    111.78  3.000
 BJQ  CD2   CG   CD1   118.93  3.000
 BJQ  CD1   CG   CB    120.74  3.000
 BJQ  CD2   CG   CB    120.31  3.000
 BJQ  HD1   CD1  CE1   119.61  3.000
 BJQ  HD1   CD1  CG    119.78  3.000
 BJQ  CE1   CD1  CG    120.60  3.000
 BJQ  HD2   CD2  CE2   119.55  3.000
 BJQ  HD2   CD2  CG    119.90  3.000
 BJQ  CE2   CD2  CG    120.55  3.000
 BJQ  HE1   CE1  CZ    120.24  3.000
 BJQ  HE1   CE1  CD1   119.71  3.000
 BJQ  CZ    CE1  CD1   120.05  3.000
 BJQ  HE2   CE2  CZ    120.07  3.000
 BJQ  HE2   CE2  CD2   119.80  3.000
 BJQ  CZ    CE2  CD2   120.13  3.000
 BJQ  HZ    CZ   CE2   120.09  3.000
 BJQ  HZ    CZ   CE1   120.17  3.000
 BJQ  CE2   CZ   CE1   119.74  3.000
 BJQ  HMC1  CM   HMC2  109.74  3.000
 BJQ  HMC1  CM   HMC3  109.74  3.000
 BJQ  HMC2  CM   HMC3  109.62  3.000
 BJQ  HMC1  CM   OXT   105.72  3.000
 BJQ  HMC2  CM   OXT   110.93  3.000
 BJQ  HMC3  CM   OXT   111.01  3.000
 BJQ  CM    OXT  C     117.68  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
 BJQ  CONST_01  CZ    CE2  CD2  CG     0.00   0.0  0
 BJQ  CONST_02  CZ    CE1  CD1  CG     0.00   0.0  0
 BJQ  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 BJQ  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 BJQ  CONST_05  CE1   CZ   CE2  CD2    0.00   0.0  0
 BJQ  CONST_06  CE1   CD1  CG   CD2    0.00   0.0  0
 BJQ  CONST_07  CE2   CD2  CG   CB   180.00   0.0  0
 BJQ  CONST_08  CE1   CD1  CG   CB   180.00   0.0  0
 BJQ  CONST_09  HE2   CE2  CD2  CG   180.00   0.0  0
 BJQ  CONST_10  HE1   CE1  CD1  CG   180.00   0.0  0
 BJQ  CONST_11  HD2   CD2  CG   CD1  180.00   0.0  0
 BJQ  CONST_12  HZ    CZ   CE1  CD1  180.00   0.0  0
 BJQ  CONST_13  HD1   CD1  CG   CD2  180.00   0.0  0
 BJQ  Var_01    CD2   CG   CB   CA   -72.12  30.0  2
 BJQ  Var_02    HMC3  CM   OXT  C    -61.56  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BJQ  chir_01  CA  N  C  CB  positiv

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
 BJQ  plan-1  CB   0.020
 BJQ  plan-1  CG   0.020
 BJQ  plan-1  CD1  0.020
 BJQ  plan-1  CD2  0.020
 BJQ  plan-1  CE1  0.020
 BJQ  plan-1  CE2  0.020
 BJQ  plan-1  CZ   0.020
 BJQ  plan-1  HD1  0.020
 BJQ  plan-1  HD2  0.020
 BJQ  plan-1  HE1  0.020
 BJQ  plan-1  HE2  0.020
 BJQ  plan-1  HZ   0.020
 BJQ  plan-2  CA   0.020
 BJQ  plan-2  C    0.020
 BJQ  plan-2  O    0.020
 BJQ  plan-2  OXT  0.020

