# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:17:22 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)c1cccc(O)c1N)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
 3DJ  3DJ  '(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid'  ligand  27  16  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3DJ
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
 3DJ  C1   C  C      0   0.408  -0.1958  -0.5430   0.2231
 3DJ  C    C  C      0   0.404  -3.9302   0.4754   0.0354
 3DJ  OXT  O  OC    -1  -0.621  -4.0952   1.0527   1.1297
 3DJ  CA   C  CH1    0  -0.206  -2.7527  -0.5271  -0.0233
 3DJ  N    N  NH2    0  -0.795  -2.8589  -1.3953  -1.1823
 3DJ  CB   C  CH2    0  -0.591  -1.4521   0.2850   0.0534
 3DJ  O2   O  O      0  -0.446  -0.2869  -1.7371   0.4777
 3DJ  CD2  C  CR6    0  -0.099   1.1135   0.1228   0.0950
 3DJ  CE2  C  CR16   0  -0.331   1.1751   1.5182  -0.0941
 3DJ  CZ   C  CR16   0  -0.269   2.3728   2.1774  -0.2011
 3DJ  CE1  C  CR16   0  -0.376   3.5661   1.4502  -0.1292
 3DJ  CD1  C  CR6    0   0.304   3.5440   0.0892   0.0510
 3DJ  O3   O  OH1    0  -0.643   4.6601  -0.6734   0.1294
 3DJ  CG   C  CR6    0   0.258   2.3175  -0.6175   0.1722
 3DJ  N1   N  NH2    0  -0.850   2.3759  -1.9632   0.3157
 3DJ  H2   H  HCH1   0   0.213  -2.8143  -1.1515   0.8736
 3DJ  H3   H  HNH2   0   0.325  -2.9497  -0.8274  -2.0148
 3DJ  H4   H  HNH2   0   0.334  -2.0144  -1.9419  -1.2856
 3DJ  H6   H  HCH2   0   0.270  -1.5065   0.9831   0.8953
 3DJ  H7   H  HCH2   0   0.256  -1.3630   0.9063  -0.8435
 3DJ  H8   H  HCR6   0   0.259   0.2620   2.0933  -0.1489
 3DJ  H9   H  HCR6   0   0.254   2.4031   3.2491  -0.3394
 3DJ  H10  H  HCR6   0   0.272   4.5174   1.9634  -0.2184
 3DJ  H11  H  HOH1   0   0.478   5.4490  -0.1230   0.0747
 3DJ  H12  H  HNH2   0   0.402   1.5346  -2.4438   0.5833
 3DJ  H13  H  HNH2   0   0.390   3.2511  -2.3861   0.5698
 3DJ  O    O  O      0  -0.601  -4.5920   0.6514  -1.0045

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
 3DJ  N    CA   single    1.452  0.020  1.452
 3DJ  CA   C    single    1.548  0.020  1.548
 3DJ  CA   CB   single    1.535  0.020  1.535
 3DJ  O    C    deloc     1.245  0.020  1.245
 3DJ  O2   C1   double    1.224  0.020  1.224
 3DJ  N1   CG   single    1.355  0.020  1.355
 3DJ  C    OXT  deloc     1.248  0.020  1.248
 3DJ  C1   CB   single    1.514  0.020  1.514
 3DJ  C1   CD2  single    1.474  0.020  1.474
 3DJ  CG   CD2  aromatic  1.415  0.020  1.415
 3DJ  CG   CD1  aromatic  1.421  0.020  1.421
 3DJ  O3   CD1  single    1.354  0.020  1.354
 3DJ  CD2  CE2  aromatic  1.410  0.020  1.410
 3DJ  CD1  CE1  aromatic  1.373  0.020  1.373
 3DJ  CE2  CZ   aromatic  1.371  0.020  1.371
 3DJ  CE1  CZ   aromatic  1.399  0.020  1.399
 3DJ  CA   H2   single    0.970  0.020  1.090
 3DJ  N    H3   single    0.890  0.020  1.040
 3DJ  N    H4   single    0.890  0.020  1.040
 3DJ  CB   H6   single    0.970  0.020  1.090
 3DJ  CB   H7   single    0.970  0.020  1.090
 3DJ  CE2  H8   single    0.930  0.020  1.080
 3DJ  CZ   H9   single    0.930  0.020  1.080
 3DJ  CE1  H10  single    0.930  0.020  1.080
 3DJ  O3   H11  single    0.850  0.020  0.980
 3DJ  N1   H12  single    0.890  0.020  1.040
 3DJ  N1   H13  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
 3DJ  CD2  C1   O2   121.63  3.000
 3DJ  CD2  C1   CB   118.70  3.000
 3DJ  O2   C1   CB   119.66  3.000
 3DJ  CA   C    OXT  115.69  3.000
 3DJ  OXT  C    O    126.62  3.000
 3DJ  CA   C    O    117.66  3.000
 3DJ  H2   CA   CB   107.97  3.000
 3DJ  H2   CA   N    107.99  3.000
 3DJ  CB   CA   N    114.71  3.000
 3DJ  H2   CA   C    107.20  3.000
 3DJ  CB   CA   C    107.46  3.000
 3DJ  N    CA   C    111.23  3.000
 3DJ  H4   N    H3   107.11  3.000
 3DJ  H4   N    CA   110.10  3.000
 3DJ  H3   N    CA   109.13  3.000
 3DJ  H7   CB   H6   105.79  3.000
 3DJ  H7   CB   CA   109.16  3.000
 3DJ  H6   CB   CA   109.49  3.000
 3DJ  H7   CB   C1   109.55  3.000
 3DJ  H6   CB   C1   107.68  3.000
 3DJ  CA   CB   C1   114.79  3.000
 3DJ  CG   CD2  CE2  119.21  3.000
 3DJ  CE2  CD2  C1   119.83  3.000
 3DJ  CG   CD2  C1   120.96  3.000
 3DJ  H8   CE2  CZ   118.58  3.000
 3DJ  H8   CE2  CD2  119.79  3.000
 3DJ  CZ   CE2  CD2  121.63  3.000
 3DJ  H9   CZ   CE1  119.86  3.000
 3DJ  H9   CZ   CE2  120.73  3.000
 3DJ  CE1  CZ   CE2  119.41  3.000
 3DJ  H10  CE1  CD1  119.61  3.000
 3DJ  H10  CE1  CZ   119.85  3.000
 3DJ  CD1  CE1  CZ   120.54  3.000
 3DJ  CG   CD1  O3   115.24  3.000
 3DJ  O3   CD1  CE1  123.54  3.000
 3DJ  CG   CD1  CE1  121.21  3.000
 3DJ  H11  O3   CD1  110.48  3.000
 3DJ  N1   CG   CD1  117.78  3.000
 3DJ  CD1  CG   CD2  118.00  3.000
 3DJ  N1   CG   CD2  124.19  3.000
 3DJ  H13  N1   H12  117.42  3.000
 3DJ  H13  N1   CG   118.85  3.000
 3DJ  H12  N1   CG   117.85  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
 3DJ  CONST_01  CE1  CD1  CG   CD2     0.00   0.0  0
 3DJ  CONST_02  CE1  CZ   CE2  CD2     0.00   0.0  0
 3DJ  CONST_03  CD1  CG   CD2  CE2     0.00   0.0  0
 3DJ  CONST_04  CD1  CE1  CZ   CE2     0.00   0.0  0
 3DJ  CONST_05  CG   CD2  CE2  CZ      0.00   0.0  0
 3DJ  CONST_06  CG   CD1  CE1  CZ      0.00   0.0  0
 3DJ  CONST_07  CD1  CG   CD2  C1    180.00   0.0  0
 3DJ  CONST_08  CZ   CE2  CD2  C1    180.00   0.0  0
 3DJ  CONST_09  O3   CD1  CG   CD2   180.00   0.0  0
 3DJ  CONST_10  N1   CG   CD2  CE2   180.00   0.0  0
 3DJ  CONST_11  O3   CD1  CE1  CZ    180.00   0.0  0
 3DJ  CONST_12  N1   CG   CD1  CE1   180.00   0.0  0
 3DJ  CONST_13  H9   CZ   CE2  CD2   180.00   0.0  0
 3DJ  CONST_14  H10  CE1  CZ   CE2   180.00   0.0  0
 3DJ  CONST_15  H8   CE2  CZ   CE1   180.00   0.0  0
 3DJ  CONST_16  H12  N1   CG   CD2     0.00   0.0  0
 3DJ  CONST_17  H13  N1   CG   CD2   180.00   0.0  0
 3DJ  Var_01    CG   CD2  C1   CB   -176.53  30.0  2
 3DJ  Var_02    CD2  C1   CB   CA    170.53  30.0  2

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
 3DJ  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
 3DJ  plan-1  C1   0.020
 3DJ  plan-1  CD2  0.020
 3DJ  plan-1  CE2  0.020
 3DJ  plan-1  CZ   0.020
 3DJ  plan-1  CE1  0.020
 3DJ  plan-1  CD1  0.020
 3DJ  plan-1  O3   0.020
 3DJ  plan-1  CG   0.020
 3DJ  plan-1  N1   0.020
 3DJ  plan-1  H8   0.020
 3DJ  plan-1  H9   0.020
 3DJ  plan-1  H10  0.020
 3DJ  plan-2  CG   0.020
 3DJ  plan-2  N1   0.020
 3DJ  plan-2  H12  0.020
 3DJ  plan-2  H13  0.020
 3DJ  plan-3  C1   0.020
 3DJ  plan-3  CB   0.020
 3DJ  plan-3  O2   0.020
 3DJ  plan-3  CD2  0.020
 3DJ  plan-4  C    0.020
 3DJ  plan-4  OXT  0.020
 3DJ  plan-4  CA   0.020
 3DJ  plan-4  O    0.020

