# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 17:14:06 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)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
 BJL  BJL  N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine  ligand  41  23  .  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_BJL
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
 BJL  CB1  C  CH2    0  -0.552  -3.0599   1.0010   0.6154
 BJL  CG   C  CR6    0   0.145  -3.1585  -0.4890   0.4535
 BJL  CD1  C  CR16   0  -0.294  -3.7353  -1.0458  -0.6871
 BJL  CD2  C  CR16   0  -0.308  -2.6496  -1.3636   1.4065
 BJL  CE1  C  CR16   0  -0.324  -3.8036  -2.4166  -0.8742
 BJL  CE2  C  CR16   0  -0.370  -2.7093  -2.7410   1.2394
 BJL  CZ   C  CR6    0   0.333  -3.2870  -3.2765   0.0930
 BJL  OH   O  OH1    0  -0.637  -3.3767  -4.6060  -0.1291
 BJL  C1   C  C      0   0.410  -1.9148   3.1591  -0.0906
 BJL  C15  C  CH2    0  -0.625   1.6301   0.2659   0.1766
 BJL  C17  C  CH1    0  -0.074   2.9077   0.9349  -0.3277
 BJL  C19  C  C      0   0.562   4.1278   0.2497   0.2714
 BJL  C22  C  CH2    0  -0.180   5.3607  -1.7750   0.2922
 BJL  C23  C  CH3    0  -0.688   5.2714  -3.1290  -0.3681
 BJL  CA1  C  CH1    0  -0.189  -1.8940   1.6091  -0.1758
 BJL  N1   N  NH1    0  -0.612  -0.6501   1.0380   0.2759
 BJL  O16  O  O      0  -0.515   0.4038   1.0465  -1.7225
 BJL  O18  O  OH1    0  -0.646   2.9273   2.3068  -0.0740
 BJL  O20  O  O      0  -0.445   4.8583   0.7611   1.0812
 BJL  O21  O  O2     0  -0.453   4.2713  -0.9755  -0.2006
 BJL  H1   H  HCH2   0   0.256  -3.9781   1.4801   0.2739
 BJL  H2   H  HCH2   0   0.245  -2.9498   1.2553   1.6750
 BJL  H3   H  HCR6   0   0.246  -4.1470  -0.3959  -1.4514
 BJL  H4   H  HCR6   0   0.245  -2.1999  -0.9684   2.3099
 BJL  H5   H  HCR6   0   0.258  -4.2598  -2.8245  -1.7679
 BJL  H6   H  HCR6   0   0.265  -2.3047  -3.3931   2.0059
 BJL  H7   H  HOH1   0   0.472  -3.0041  -5.0936   0.6133
 BJL  H8   H  HCH2   0   0.267   1.5614   0.3597   1.2642
 BJL  H9   H  HCH2   0   0.288   1.6566  -0.8045  -0.0423
 BJL  H10  H  HCH1   0   0.277   2.9557   0.8161  -1.4136
 BJL  H11  H  HCH2   0   0.238   5.2883  -1.8632   1.3778
 BJL  H12  H  HCH2   0   0.238   6.3071  -1.2861   0.0537
 BJL  H13  H  HCH3   0   0.237   4.3343  -3.6310  -0.1276
 BJL  H14  H  HCH3   0   0.237   5.3610  -3.0539  -1.4517
 BJL  H15  H  HCH3   0   0.240   6.0875  -3.7549  -0.0084
 BJL  H16  H  HCH1   0   0.246  -2.0196   1.3320  -1.2255
 BJL  H17  H  HNH1   0   0.387  -0.5176   0.9432   1.2700
 BJL  H19  H  HOH1   0   0.448   2.8775   2.4543   0.8768
 BJL  OXT  O  OC     0  -0.617  -2.9374   3.6927  -0.5659
 BJL  C14  C  C      0   0.578   0.4080   0.8424  -0.5144
 BJL  O1   O  O     -1  -0.587  -0.9408   3.7221   0.4331

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
 BJL  O20  C19  double    1.205  0.020  1.205
 BJL  C22  C23  single    1.509  0.020  1.509
 BJL  C22  O21  single    1.438  0.020  1.438
 BJL  C19  O21  single    1.321  0.020  1.321
 BJL  C19  C17  single    1.522  0.020  1.522
 BJL  CE1  CD1  aromatic  1.385  0.020  1.385
 BJL  CE1  CZ   aromatic  1.393  0.020  1.393
 BJL  C17  O18  single    1.395  0.020  1.395
 BJL  C17  C15  single    1.528  0.020  1.528
 BJL  CD1  CG   aromatic  1.394  0.020  1.394
 BJL  O16  C14  double    1.225  0.020  1.225
 BJL  OH   CZ   single    1.351  0.020  1.351
 BJL  O1   C1   deloc     1.241  0.020  1.241
 BJL  CZ   CE2  aromatic  1.391  0.020  1.391
 BJL  C14  C15  single    1.518  0.020  1.518
 BJL  C14  N1   single    1.335  0.020  1.335
 BJL  CA1  N1   single    1.441  0.020  1.441
 BJL  CA1  C1   single    1.552  0.020  1.552
 BJL  CA1  CB1  single    1.535  0.020  1.535
 BJL  CG   CB1  single    1.502  0.020  1.502
 BJL  CG   CD2  aromatic  1.390  0.020  1.390
 BJL  C1   OXT  deloc     1.248  0.020  1.248
 BJL  CE2  CD2  aromatic  1.389  0.020  1.389
 BJL  CB1  H1   single    0.970  0.020  1.090
 BJL  CB1  H2   single    0.970  0.020  1.090
 BJL  CD1  H3   single    0.930  0.020  1.080
 BJL  CD2  H4   single    0.930  0.020  1.080
 BJL  CE1  H5   single    0.930  0.020  1.080
 BJL  CE2  H6   single    0.930  0.020  1.080
 BJL  OH   H7   single    0.850  0.020  0.980
 BJL  C15  H8   single    0.970  0.020  1.090
 BJL  C15  H9   single    0.970  0.020  1.090
 BJL  C17  H10  single    0.970  0.020  1.090
 BJL  C22  H11  single    0.970  0.020  1.090
 BJL  C22  H12  single    0.970  0.020  1.090
 BJL  C23  H13  single    0.970  0.020  1.090
 BJL  C23  H14  single    0.970  0.020  1.090
 BJL  C23  H15  single    0.970  0.020  1.090
 BJL  CA1  H16  single    0.970  0.020  1.090
 BJL  N1   H17  single    0.860  0.020  1.020
 BJL  O18  H19  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
 BJL  H2   CB1  H1   106.60  3.000
 BJL  H2   CB1  CA1  109.29  3.000
 BJL  H1   CB1  CA1  107.71  3.000
 BJL  H2   CB1  CG   109.95  3.000
 BJL  H1   CB1  CG   110.29  3.000
 BJL  CA1  CB1  CG   112.79  3.000
 BJL  CD2  CG   CD1  117.46  3.000
 BJL  CD2  CG   CB1  121.75  3.000
 BJL  CD1  CG   CB1  120.76  3.000
 BJL  H3   CD1  CE1  118.63  3.000
 BJL  H3   CD1  CG   119.62  3.000
 BJL  CE1  CD1  CG   121.75  3.000
 BJL  H4   CD2  CE2  118.67  3.000
 BJL  H4   CD2  CG   119.61  3.000
 BJL  CE2  CD2  CG   121.72  3.000
 BJL  H5   CE1  CZ   119.77  3.000
 BJL  H5   CE1  CD1  120.33  3.000
 BJL  CZ   CE1  CD1  119.91  3.000
 BJL  H6   CE2  CZ   120.39  3.000
 BJL  H6   CE2  CD2  119.69  3.000
 BJL  CZ   CE2  CD2  119.92  3.000
 BJL  OH   CZ   CE2  122.82  3.000
 BJL  CE2  CZ   CE1  119.24  3.000
 BJL  OH   CZ   CE1  117.94  3.000
 BJL  H7   OH   CZ   110.23  3.000
 BJL  O1   C1   OXT  127.60  3.000
 BJL  OXT  C1   CA1  114.65  3.000
 BJL  O1   C1   CA1  117.75  3.000
 BJL  H9   C15  H8   106.54  3.000
 BJL  H9   C15  C17  110.03  3.000
 BJL  H8   C15  C17  110.07  3.000
 BJL  H9   C15  C14  107.48  3.000
 BJL  H8   C15  C14  111.69  3.000
 BJL  C17  C15  C14  110.90  3.000
 BJL  H10  C17  O18  106.66  3.000
 BJL  H10  C17  C19  107.86  3.000
 BJL  O18  C17  C19  111.09  3.000
 BJL  H10  C17  C15  108.48  3.000
 BJL  O18  C17  C15  112.48  3.000
 BJL  C19  C17  C15  110.08  3.000
 BJL  O21  C19  O20  124.63  3.000
 BJL  O21  C19  C17  111.35  3.000
 BJL  O20  C19  C17  124.03  3.000
 BJL  H12  C22  H11  108.12  3.000
 BJL  H12  C22  O21  109.44  3.000
 BJL  H11  C22  O21  109.60  3.000
 BJL  H12  C22  C23  110.95  3.000
 BJL  H11  C22  C23  111.02  3.000
 BJL  O21  C22  C23  107.70  3.000
 BJL  H15  C23  H14  107.83  3.000
 BJL  H15  C23  H13  107.85  3.000
 BJL  H14  C23  H13  108.77  3.000
 BJL  H15  C23  C22  109.07  3.000
 BJL  H14  C23  C22  111.61  3.000
 BJL  H13  C23  C22  111.57  3.000
 BJL  H16  CA1  N1   107.44  3.000
 BJL  H16  CA1  C1   107.71  3.000
 BJL  N1   CA1  C1   112.95  3.000
 BJL  H16  CA1  CB1  107.90  3.000
 BJL  C1   CA1  CB1  110.93  3.000
 BJL  N1   CA1  CB1  109.70  3.000
 BJL  H17  N1   CA1  117.39  3.000
 BJL  H17  N1   C14  117.78  3.000
 BJL  CA1  N1   C14  123.82  3.000
 BJL  H19  O18  C17  109.22  3.000
 BJL  C22  O21  C19  118.39  3.000
 BJL  O16  C14  N1   123.82  3.000
 BJL  N1   C14  C15  115.11  3.000
 BJL  O16  C14  C15  121.00  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
 BJL  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 BJL  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 BJL  CONST_03  CE2  CZ   CE1  CD1    0.00   0.0  0
 BJL  CONST_04  CE2  CD2  CG   CD1    0.00   0.0  0
 BJL  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 BJL  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 BJL  CONST_07  CE1  CD1  CG   CB1  180.00   0.0  0
 BJL  CONST_08  CE2  CD2  CG   CB1  180.00   0.0  0
 BJL  CONST_09  OH   CZ   CE1  CD1  180.00   0.0  0
 BJL  CONST_10  OH   CZ   CE2  CD2  180.00   0.0  0
 BJL  CONST_11  H5   CE1  CD1  CG   180.00   0.0  0
 BJL  CONST_12  H6   CE2  CD2  CG   180.00   0.0  0
 BJL  CONST_13  H4   CD2  CG   CD1  180.00   0.0  0
 BJL  CONST_14  H3   CD1  CG   CD2  180.00   0.0  0
 BJL  CONST_15  CA1  N1   C14  C15  180.00   0.0  0
 BJL  CONST_16  O16  C14  N1   CA1    0.00   0.0  0
 BJL  CONST_17  H17  N1   C14  C15    0.00   0.0  0
 BJL  Var_01    CA1  CB1  CG   CD1  -79.28  30.0  2
 BJL  Var_02    O16  C14  C15  C17   43.67  30.0  2
 BJL  Var_03    C23  C22  O21  C19  178.23  30.0  1
 BJL  Var_04    O20  C19  O21  C22    0.97  30.0  1
 BJL  Var_05    H13  C23  C22  O21  -60.87  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
 BJL  chir_01  C17  C19  O18  C15  positiv
 BJL  chir_02  CA1  N1   C1   CB1  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
 BJL  plan-1  CB1  0.020
 BJL  plan-1  CG   0.020
 BJL  plan-1  CD1  0.020
 BJL  plan-1  CD2  0.020
 BJL  plan-1  CE1  0.020
 BJL  plan-1  CE2  0.020
 BJL  plan-1  CZ   0.020
 BJL  plan-1  OH   0.020
 BJL  plan-1  H3   0.020
 BJL  plan-1  H4   0.020
 BJL  plan-1  H5   0.020
 BJL  plan-1  H6   0.020
 BJL  plan-2  C15  0.020
 BJL  plan-2  CA1  0.020
 BJL  plan-2  N1   0.020
 BJL  plan-2  O16  0.020
 BJL  plan-2  H17  0.020
 BJL  plan-2  C14  0.020
 BJL  plan-3  C1   0.020
 BJL  plan-3  CA1  0.020
 BJL  plan-3  OXT  0.020
 BJL  plan-3  O1   0.020
 BJL  plan-4  C17  0.020
 BJL  plan-4  C19  0.020
 BJL  plan-4  O20  0.020
 BJL  plan-4  O21  0.020

