# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 20:24:31 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  42  23  .  2021-08-07  2021-08-07  
;
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  -0.526  -3.0039   0.9390   0.8655
 BJL  CG   C  CR6   0   0.113  -2.6771  -0.4627   0.4394
 BJL  CD1  C  CR16  0  -0.274  -3.1837  -0.9786  -0.7513
 BJL  CD2  C  CR16  0  -0.296  -1.8087  -1.2611   1.1747
 BJL  CE1  C  CR16  0  -0.324  -2.8394  -2.2420  -1.1989
 BJL  CE2  C  CR16  0  -0.370  -1.4458  -2.5283   0.7392
 BJL  CZ   C  CR6   0   0.339  -1.9586  -3.0248  -0.4551
 BJL  OH   O  OH1   0  -0.635  -1.6450  -4.2473  -0.9327
 BJL  C1   C  C     0   0.552  -2.3644   3.3695   0.6350
 BJL  C15  C  CH2   0  -0.629   1.4072   0.4929   0.1155
 BJL  C17  C  CH1   0  -0.073   2.5381   0.5671  -0.9082
 BJL  C19  C  C     0   0.562   3.7954  -0.0831  -0.3464
 BJL  C22  C  CH2   0  -0.182   4.7013  -2.1227   0.4480
 BJL  C23  C  CH3   0  -0.688   4.2172  -3.5341   0.6713
 BJL  CA1  C  CH1   0  -0.206  -2.0612   1.9555   0.1789
 BJL  N1   N  NH1   0  -0.636  -0.6838   1.6425   0.4323
 BJL  O16  O  O     0  -0.481  -0.2061   0.8262  -1.6234
 BJL  O18  O  OH1   0  -0.648   2.7924   1.8732  -1.3270
 BJL  O20  O  O     0  -0.443   4.8155   0.5157  -0.1183
 BJL  O21  O  O2    0  -0.452   3.6187  -1.3736  -0.1327
 BJL  O1   O  O     0  -0.428  -1.6032   4.0689   1.2513
 BJL  H1   H  HCH2  0   0.270  -4.0363   1.1808   0.6096
 BJL  H2   H  HCH2  0   0.264  -2.9086   1.0407   1.9497
 BJL  H3   H  HCR6  0   0.247  -3.8619  -0.3784  -1.3470
 BJL  H4   H  HCR6  0   0.252  -1.4014  -0.8962   2.1103
 BJL  H5   H  HCR6  0   0.259  -3.2480  -2.6248  -2.1260
 BJL  H6   H  HCR6  0   0.267  -0.7650  -3.1277   1.3336
 BJL  H7   H  HOH1  0   0.473  -1.0204  -4.6870  -0.3456
 BJL  H8   H  HCH2  0   0.275   1.6846   1.0304   1.0267
 BJL  H9   H  HCH2  0   0.291   1.2310  -0.5457   0.4091
 BJL  H10  H  HCH1  0   0.282   2.2401   0.0048  -1.7976
 BJL  H11  H  HCH2  0   0.239   5.0018  -1.6587   1.3889
 BJL  H12  H  HCH2  0   0.239   5.5584  -2.1046  -0.2278
 BJL  H13  H  HCH3  0   0.237   3.3721  -3.5644   1.3589
 BJL  H14  H  HCH3  0   0.238   3.9241  -4.0122  -0.2633
 BJL  H15  H  HCH3  0   0.241   5.0247  -4.1220   1.1068
 BJL  H16  H  HCH1  0   0.306  -2.2247   1.9056  -0.8999
 BJL  H17  H  HNH1  0   0.401  -0.3587   1.7236   1.3834
 BJL  H18  H  HOH1  0   0.488  -3.7780   4.6296   0.6048
 BJL  H19  H  HOH1  0   0.449   3.1309   2.3844  -0.5835
 BJL  OXT  O  OH1   0  -0.589  -3.5881   3.7346   0.2842
 BJL  C14  C  C     0   0.596   0.1039   1.0082  -0.4587

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    1.439  0.020  1.439
 BJL  C19  O21  single    1.320  0.020  1.320
 BJL  C19  C17  single    1.523  0.020  1.523
 BJL  CE1  CD1  aromatic  1.384  0.020  1.384
 BJL  CE1  CZ   aromatic  1.394  0.020  1.394
 BJL  C17  O18  single    1.395  0.020  1.395
 BJL  C17  C15  single    1.527  0.020  1.527
 BJL  CD1  CG   aromatic  1.393  0.020  1.393
 BJL  O16  C14  double    1.219  0.020  1.219
 BJL  OH   CZ   single    1.349  0.020  1.349
 BJL  O1   C1   double    1.203  0.020  1.203
 BJL  CZ   CE2  aromatic  1.391  0.020  1.391
 BJL  C14  C15  single    1.515  0.020  1.515
 BJL  C14  N1   single    1.348  0.020  1.348
 BJL  CA1  N1   single    1.435  0.020  1.435
 BJL  CA1  C1   single    1.516  0.020  1.516
 BJL  CA1  CB1  single    1.547  0.020  1.547
 BJL  CG   CB1  single    1.501  0.020  1.501
 BJL  CG   CD2  aromatic  1.390  0.020  1.390
 BJL  C1   OXT  single    1.324  0.020  1.324
 BJL  CE2  CD2  aromatic  1.388  0.020  1.388
 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  OXT  H18  single    0.850  0.020  0.980
 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   107.14  3.000
 BJL  H2   CB1  CA1  109.02  3.000
 BJL  H1   CB1  CA1  109.08  3.000
 BJL  H2   CB1  CG   110.45  3.000
 BJL  H1   CB1  CG   110.27  3.000
 BJL  CA1  CB1  CG   110.79  3.000
 BJL  CD2  CG   CD1  117.81  3.000
 BJL  CD2  CG   CB1  121.48  3.000
 BJL  CD1  CG   CB1  120.62  3.000
 BJL  H3   CD1  CE1  118.91  3.000
 BJL  H3   CD1  CG   119.48  3.000
 BJL  CE1  CD1  CG   121.61  3.000
 BJL  H4   CD2  CE2  118.68  3.000
 BJL  H4   CD2  CG   119.87  3.000
 BJL  CE2  CD2  CG   121.45  3.000
 BJL  H5   CE1  CZ   119.79  3.000
 BJL  H5   CE1  CD1  120.38  3.000
 BJL  CZ   CE1  CD1  119.83  3.000
 BJL  H6   CE2  CZ   120.31  3.000
 BJL  H6   CE2  CD2  119.78  3.000
 BJL  CZ   CE2  CD2  119.91  3.000
 BJL  OH   CZ   CE2  122.78  3.000
 BJL  CE2  CZ   CE1  119.39  3.000
 BJL  OH   CZ   CE1  117.83  3.000
 BJL  H7   OH   CZ   110.39  3.000
 BJL  O1   C1   OXT  124.05  3.000
 BJL  OXT  C1   CA1  111.23  3.000
 BJL  O1   C1   CA1  124.72  3.000
 BJL  H9   C15  H8   106.49  3.000
 BJL  H9   C15  C17  110.20  3.000
 BJL  H8   C15  C17  110.29  3.000
 BJL  H9   C15  C14  106.63  3.000
 BJL  H8   C15  C14  111.53  3.000
 BJL  C17  C15  C14  111.51  3.000
 BJL  H10  C17  O18  106.67  3.000
 BJL  H10  C17  C19  107.79  3.000
 BJL  O18  C17  C19  111.10  3.000
 BJL  H10  C17  C15  108.57  3.000
 BJL  O18  C17  C15  112.44  3.000
 BJL  C19  C17  C15  110.08  3.000
 BJL  O21  C19  O20  124.66  3.000
 BJL  O21  C19  C17  111.50  3.000
 BJL  O20  C19  C17  123.84  3.000
 BJL  H12  C22  H11  108.09  3.000
 BJL  H12  C22  O21  109.41  3.000
 BJL  H11  C22  O21  109.50  3.000
 BJL  H12  C22  C23  111.04  3.000
 BJL  H11  C22  C23  111.01  3.000
 BJL  O21  C22  C23  107.78  3.000
 BJL  H15  C23  H14  107.78  3.000
 BJL  H15  C23  H13  107.91  3.000
 BJL  H14  C23  H13  108.68  3.000
 BJL  H15  C23  C22  109.03  3.000
 BJL  H14  C23  C22  111.69  3.000
 BJL  H13  C23  C22  111.60  3.000
 BJL  H16  CA1  N1   107.95  3.000
 BJL  H16  CA1  C1   108.05  3.000
 BJL  N1   CA1  C1   110.01  3.000
 BJL  H16  CA1  CB1  108.49  3.000
 BJL  C1   CA1  CB1  110.94  3.000
 BJL  N1   CA1  CB1  111.29  3.000
 BJL  H17  N1   CA1  117.29  3.000
 BJL  H17  N1   C14  118.22  3.000
 BJL  CA1  N1   C14  123.15  3.000
 BJL  H19  O18  C17  109.21  3.000
 BJL  C22  O21  C19  118.27  3.000
 BJL  H18  OXT  C1   110.36  3.000
 BJL  O16  C14  N1   123.60  3.000
 BJL  N1   C14  C15  114.35  3.000
 BJL  O16  C14  C15  122.02  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  CONST_18  H18  OXT  C1   CA1  180.00   0.0  0
 BJL  Var_01    CA1  CB1  CG   CD1  -83.20  30.0  2
 BJL  Var_02    O16  C14  C15  C17   35.86  30.0  1
 BJL  Var_03    C23  C22  O21  C19  176.29  30.0  2
 BJL  Var_04    O20  C19  O21  C22    1.81  30.0  2
 BJL  Var_05    H13  C23  C22  O21  -61.18  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  O1   0.020
 BJL  plan-3  H18  0.020
 BJL  plan-3  OXT  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

