# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:06:48 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(cc1)N=[N+]=N)C(O)=O
#
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
 4OO  4OO  4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine  ligand  26  15  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4OO
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
 4OO  N1   N  N     0  -0.184  -3.8044   0.5211  -0.3779
 4OO  N2   N  N     1   0.472  -4.6706  -0.2369  -0.2288
 4OO  N3   N  N     0  -0.334  -5.6435  -0.8345   0.0392
 4OO  C    C  C     0   0.521   4.0063  -0.0343  -0.1138
 4OO  O    O  O     0  -0.433   4.7492  -0.9695   0.0432
 4OO  CA   C  CH1   0  -0.204   2.5196  -0.1601  -0.4273
 4OO  N    N  NH2   0  -0.770   2.1234  -1.4687  -0.8755
 4OO  CB   C  CH2   0  -0.543   1.7124   0.2379   0.8245
 4OO  CG   C  CR6   0   0.183   0.2466   0.2887   0.5221
 4OO  CD2  C  CR16  0  -0.290  -0.3006   1.4190  -0.0830
 4OO  CE2  C  CR16  0  -0.233  -1.6473   1.4794  -0.3843
 4OO  CZ   C  CR6   0   0.237  -2.4482   0.3889  -0.0672
 4OO  CE1  C  CR16  0  -0.227  -1.9331  -0.7570   0.5360
 4OO  CD1  C  CR16  0  -0.297  -0.5842  -0.7940   0.8201
 4OO  H1   H  H     0   0.488  -5.9519  -1.5023  -0.6793
 4OO  H3   H  HCH1  0   0.288   2.2928   0.5607  -1.2192
 4OO  H4   H  HNH2  0   0.360   2.5706  -1.6915  -1.7552
 4OO  H5   H  HNH2  0   0.347   2.4232  -2.1753  -0.2147
 4OO  H7   H  HCH2  0   0.275   1.9053  -0.4873   1.6190
 4OO  H8   H  HCH2  0   0.285   2.0418   1.2124   1.1882
 4OO  H9   H  HCR6  0   0.278   0.3323   2.2653  -0.3174
 4OO  H10  H  HCR6  0   0.308  -2.0791   2.3549  -0.8489
 4OO  H11  H  HCR6  0   0.301  -2.5643  -1.6028   0.7778
 4OO  H12  H  HCR6  0   0.279  -0.1691  -1.6761   1.2883
 4OO  H13  H  HOH1  0   0.484   5.3306   1.2851   0.2020
 4OO  O1   O  OH1   0  -0.591   4.3886   1.2326  -0.0204

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
 4OO  CE2  CD2  aromatic  1.381  0.020  1.381
 4OO  CE2  CZ   aromatic  1.390  0.020  1.390
 4OO  CD2  CG   aromatic  1.394  0.020  1.394
 4OO  N1   N2   double    1.161  0.020  1.161
 4OO  N1   CZ   single    1.398  0.020  1.398
 4OO  N2   N3   double    1.173  0.020  1.173
 4OO  CZ   CE1  aromatic  1.394  0.020  1.394
 4OO  CG   CB   single    1.498  0.020  1.498
 4OO  CG   CD1  aromatic  1.397  0.020  1.397
 4OO  CB   CA   single    1.542  0.020  1.542
 4OO  CE1  CD1  aromatic  1.379  0.020  1.379
 4OO  O    C    double    1.205  0.020  1.205
 4OO  N    CA   single    1.439  0.020  1.439
 4OO  CA   C    single    1.525  0.020  1.525
 4OO  N3   H1   single    0.890  0.020  1.040
 4OO  CA   H3   single    0.970  0.020  1.090
 4OO  N    H4   single    0.890  0.020  1.040
 4OO  N    H5   single    0.890  0.020  1.040
 4OO  CB   H7   single    0.970  0.020  1.090
 4OO  CB   H8   single    0.970  0.020  1.090
 4OO  CD2  H9   single    0.930  0.020  1.080
 4OO  CE2  H10  single    0.930  0.020  1.080
 4OO  CE1  H11  single    0.930  0.020  1.080
 4OO  CD1  H12  single    0.930  0.020  1.080
 4OO  C    O1   single    1.327  0.020  1.327
 4OO  O1   H13  single    0.850  0.020  0.980

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
 4OO  CZ   N1   N2   129.33  3.000
 4OO  N3   N2   N1   168.88  3.000
 4OO  H1   N3   N2   114.83  3.000
 4OO  O1   C    CA   111.97  3.000
 4OO  O1   C    O    123.68  3.000
 4OO  CA   C    O    124.34  3.000
 4OO  H3   CA   CB   108.00  3.000
 4OO  H3   CA   N    108.45  3.000
 4OO  CB   CA   N    110.09  3.000
 4OO  H3   CA   C    107.25  3.000
 4OO  N    CA   C    114.05  3.000
 4OO  CB   CA   C    108.80  3.000
 4OO  H5   N    H4   106.43  3.000
 4OO  H5   N    CA   110.47  3.000
 4OO  H4   N    CA   110.45  3.000
 4OO  H8   CB   H7   107.29  3.000
 4OO  H8   CB   CG   109.42  3.000
 4OO  H7   CB   CG   110.00  3.000
 4OO  H8   CB   CA   110.07  3.000
 4OO  H7   CB   CA   109.06  3.000
 4OO  CG   CB   CA   110.93  3.000
 4OO  CD1  CG   CD2  119.18  3.000
 4OO  CD1  CG   CB   120.85  3.000
 4OO  CD2  CG   CB   119.96  3.000
 4OO  H9   CD2  CE2  119.24  3.000
 4OO  H9   CD2  CG   119.90  3.000
 4OO  CE2  CD2  CG   120.86  3.000
 4OO  H10  CE2  CZ   120.22  3.000
 4OO  H10  CE2  CD2  121.24  3.000
 4OO  CZ   CE2  CD2  118.54  3.000
 4OO  CE1  CZ   CE2  122.07  3.000
 4OO  CE1  CZ   N1   122.19  3.000
 4OO  CE2  CZ   N1   115.74  3.000
 4OO  H11  CE1  CD1  120.22  3.000
 4OO  H11  CE1  CZ   121.57  3.000
 4OO  CD1  CE1  CZ   118.21  3.000
 4OO  H12  CD1  CE1  119.11  3.000
 4OO  H12  CD1  CG   119.75  3.000
 4OO  CE1  CD1  CG   121.14  3.000
 4OO  H13  O1   C    110.36  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
 4OO  CONST_01  CZ   CE2  CD2  CG     0.00   0.0  0
 4OO  CONST_02  CZ   CE1  CD1  CG     0.00   0.0  0
 4OO  CONST_03  CE1  CZ   CE2  CD2    0.00   0.0  0
 4OO  CONST_04  CE1  CD1  CG   CD2    0.00   0.0  0
 4OO  CONST_05  CD1  CG   CD2  CE2    0.00   0.0  0
 4OO  CONST_06  CD1  CE1  CZ   CE2    0.00   0.0  0
 4OO  CONST_07  CD2  CE2  CZ   N1   180.00   0.0  0
 4OO  CONST_08  CD1  CE1  CZ   N1   180.00   0.0  0
 4OO  CONST_09  CE2  CD2  CG   CB   180.00   0.0  0
 4OO  CONST_10  CE1  CD1  CG   CB   180.00   0.0  0
 4OO  CONST_11  H10  CE2  CD2  CG   180.00   0.0  0
 4OO  CONST_12  H11  CE1  CD1  CG   180.00   0.0  0
 4OO  CONST_13  H12  CD1  CG   CD2  180.00   0.0  0
 4OO  CONST_14  H9   CD2  CE2  CZ   180.00   0.0  0
 4OO  CONST_15  CE2  CZ   N1   N2   180.00   0.0  0
 4OO  CONST_16  CE1  CZ   N1   N2     0.00   0.0  0
 4OO  CONST_17  H13  O1   C    O      0.00   0.0  0
 4OO  Var_01    CD2  CG   CB   CA   -81.75  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
 4OO  chir_01  CA  CB  N  C  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
 4OO  plan-1  N1   0.020
 4OO  plan-1  N2   0.020
 4OO  plan-1  N3   0.020
 4OO  plan-1  CB   0.020
 4OO  plan-1  CG   0.020
 4OO  plan-1  CD2  0.020
 4OO  plan-1  CE2  0.020
 4OO  plan-1  CZ   0.020
 4OO  plan-1  CE1  0.020
 4OO  plan-1  CD1  0.020
 4OO  plan-1  H1   0.020
 4OO  plan-1  H9   0.020
 4OO  plan-1  H10  0.020
 4OO  plan-1  H11  0.020
 4OO  plan-1  H12  0.020
 4OO  plan-2  C    0.020
 4OO  plan-2  O    0.020
 4OO  plan-2  CA   0.020
 4OO  plan-2  H13  0.020
 4OO  plan-2  O1   0.020

