# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 16:09:36 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: (betaR)-beta-methoxy-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]([C@H](N)C(O)=O)c1ccccc1
#
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
 WPA  WPA  (betaR)-beta-methoxy-L-phenylalanine  L-peptide  26  14  .  2016-04-26  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WPA
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
 WPA  N    N  NH2    0  -0.812  -21.8971  16.2749  -5.6247
 WPA  CA   C  CH1    0  -0.241  -20.6686  16.6406  -4.9457
 WPA  C    C  C      0   0.412  -19.9720  15.4123  -4.2903
 WPA  CB   C  CH1    0   0.041  -20.9066  17.7304  -3.8915
 WPA  OB   O  O2     0  -0.485  -21.7346  17.1942  -2.8889
 WPA  CB1  C  CH3    0  -0.398  -21.7599  17.9572  -1.7106
 WPA  CG   C  CR6    0   0.086  -21.4860  18.9782  -4.5163
 WPA  CD1  C  CR16   0  -0.311  -20.6321  19.9787  -4.9726
 WPA  CE1  C  CR16   0  -0.240  -21.1296  21.1124  -5.6015
 WPA  CZ   C  CR16   0  -0.272  -22.4987  21.2652  -5.7751
 WPA  CE2  C  CR16   0  -0.243  -23.3602  20.2765  -5.3158
 WPA  CD2  C  CR16   0  -0.285  -22.8577  19.1410  -4.6947
 WPA  O    O  O      0  -0.591  -20.4572  14.2900  -4.5327
 WPA  OXT  O  OC    -1  -0.603  -18.9619  15.6612  -3.6059
 WPA  H1   H  HNH2   0   0.333  -21.9463  16.7064  -6.5360
 WPA  H2   H  HNH2   0   0.337  -21.8788  15.2722  -5.7603
 WPA  H4   H  HCH1   0   0.219  -19.9290  17.0634  -5.6416
 WPA  H5   H  HCH1   0   0.203  -19.9256  17.9900  -3.4693
 WPA  H6   H  HCH3   0   0.228  -22.3822  17.4321  -0.9859
 WPA  H7   H  HCH3   0   0.201  -20.7584  18.0791  -1.2797
 WPA  H8   H  HCH3   0   0.201  -22.1832  18.9569  -1.8604
 WPA  H9   H  HCR6   0   0.241  -19.5621  19.8716  -4.8313
 WPA  H10  H  HCR6   0   0.247  -20.4486  21.8795  -5.9479
 WPA  H11  H  HCR6   0   0.248  -22.8922  22.1501  -6.2588
 WPA  H12  H  HCR6   0   0.246  -24.4296  20.3888  -5.4443
 WPA  H13  H  HCR6   0   0.237  -23.5392  18.3786  -4.3425

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
 WPA  CZ   CE1  aromatic  1.389  0.020  1.389
 WPA  CZ   CE2  aromatic  1.389  0.020  1.389
 WPA  N    CA   single    1.458  0.019  1.458
 WPA  CE1  CD1  aromatic  1.389  0.020  1.389
 WPA  CE2  CD2  aromatic  1.388  0.020  1.388
 WPA  CD1  CG   aromatic  1.392  0.020  1.392
 WPA  CA   C    single    1.525  0.021  1.525
 WPA  CA   CB   single    1.530  0.020  1.530
 WPA  CD2  CG   aromatic  1.393  0.020  1.393
 WPA  CG   CB   single    1.511  0.020  1.511
 WPA  C    O    deloc     1.231  0.020  1.231
 WPA  C    OXT  deloc     1.245  0.020  1.245
 WPA  CB   OB   single    1.407  0.020  1.407
 WPA  OB   CB1  single    1.404  0.020  1.404
 WPA  N    H1   single    0.890  0.020  1.040
 WPA  N    H2   single    0.890  0.020  1.040
 WPA  CA   H4   single    0.970  0.020  1.090
 WPA  CB   H5   single    0.970  0.020  1.090
 WPA  CB1  H6   single    0.970  0.020  1.090
 WPA  CB1  H7   single    0.970  0.020  1.090
 WPA  CB1  H8   single    0.970  0.020  1.090
 WPA  CD1  H9   single    0.930  0.020  1.080
 WPA  CE1  H10  single    0.930  0.020  1.080
 WPA  CZ   H11  single    0.930  0.020  1.080
 WPA  CE2  H12  single    0.930  0.020  1.080
 WPA  CD2  H13  single    0.930  0.020  1.080

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
 WPA  H2   N    H1   107.66  3.000
 WPA  H2   N    CA   107.29  3.000
 WPA  H1   N    CA   110.86  3.000
 WPA  H4   CA   CB   105.41  3.000
 WPA  H4   CA   C    105.59  3.000
 WPA  CB   CA   C    110.10  1.900
 WPA  H4   CA   N    111.72  3.000
 WPA  CB   CA   N    110.50  1.700
 WPA  C    CA   N    111.00  2.800
 WPA  OXT  C    O    127.05  3.000
 WPA  OXT  C    CA   115.90  3.000
 WPA  O    C    CA   120.80  1.700
 WPA  H5   CB   CG   107.82  3.000
 WPA  H5   CB   OB   109.98  3.000
 WPA  CG   CB   OB   112.57  3.000
 WPA  H5   CB   CA   107.05  3.000
 WPA  OB   CB   CA   108.07  3.000
 WPA  CG   CB   CA   111.22  3.000
 WPA  CB1  OB   CB   113.68  3.000
 WPA  H8   CB1  H7   107.75  3.000
 WPA  H8   CB1  H6   108.05  3.000
 WPA  H7   CB1  H6   108.27  3.000
 WPA  H8   CB1  OB   112.83  3.000
 WPA  H7   CB1  OB   111.94  3.000
 WPA  H6   CB1  OB   107.85  3.000
 WPA  CD2  CG   CD1  118.55  3.000
 WPA  CD2  CG   CB   121.82  3.000
 WPA  CD1  CG   CB   119.59  3.000
 WPA  H9   CD1  CE1  119.55  3.000
 WPA  H9   CD1  CG   119.43  3.000
 WPA  CE1  CD1  CG   121.02  3.000
 WPA  H10  CE1  CZ   120.14  3.000
 WPA  H10  CE1  CD1  119.87  3.000
 WPA  CZ   CE1  CD1  119.99  3.000
 WPA  H11  CZ   CE2  120.26  3.000
 WPA  H11  CZ   CE1  120.28  3.000
 WPA  CE2  CZ   CE1  119.45  3.000
 WPA  H12  CE2  CD2  119.69  3.000
 WPA  H12  CE2  CZ   119.95  3.000
 WPA  CD2  CE2  CZ   120.36  3.000
 WPA  H13  CD2  CE2  119.62  3.000
 WPA  H13  CD2  CG   119.76  3.000
 WPA  CE2  CD2  CG   120.62  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
 WPA  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 WPA  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 WPA  CONST_03  CE2  CZ   CE1  CD1     0.00   0.0  0
 WPA  CONST_04  CE2  CD2  CG   CD1     0.00   0.0  0
 WPA  CONST_05  CD2  CE2  CZ   CE1     0.00   0.0  0
 WPA  CONST_06  CD2  CG   CD1  CE1     0.00   0.0  0
 WPA  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 WPA  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 WPA  CONST_09  H10  CE1  CD1  CG    180.00   0.0  0
 WPA  CONST_10  H12  CE2  CD2  CG    180.00   0.0  0
 WPA  CONST_11  H11  CZ   CE1  CD1   180.00   0.0  0
 WPA  CONST_12  H13  CD2  CG   CD1   180.00   0.0  0
 WPA  CONST_13  H9   CD1  CE1  CZ    180.00   0.0  0
 WPA  Var_01    H6   CB1  OB   CB   -177.02  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
 WPA  chir_01  CA  N   C   CB  positiv
 WPA  chir_02  CB  OB  CA  CG  negativ

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
 WPA  plan-1  CB   0.020
 WPA  plan-1  CG   0.020
 WPA  plan-1  CD1  0.020
 WPA  plan-1  CE1  0.020
 WPA  plan-1  CZ   0.020
 WPA  plan-1  CE2  0.020
 WPA  plan-1  CD2  0.020
 WPA  plan-1  H9   0.020
 WPA  plan-1  H10  0.020
 WPA  plan-1  H11  0.020
 WPA  plan-1  H12  0.020
 WPA  plan-1  H13  0.020
 WPA  plan-2  CA   0.020
 WPA  plan-2  C    0.020
 WPA  plan-2  O    0.020
 WPA  plan-2  OXT  0.020

