# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:02:37 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: beta-phenyl-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C(c1ccccc1)c2ccccc2)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
 2GX  2GX  beta-phenyl-L-phenylalanine  L-peptide  32  18  .  2017-07-04  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2GX
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
 2GX  C    C  C      0   0.407  21.8057  37.3207  30.2407
 2GX  N    N  NH2    0  -0.807  19.7080  36.6073  29.1695
 2GX  O    O  O      0  -0.599  21.5204  38.5154  30.4527
 2GX  CA   C  CH1    0  -0.165  21.1571  36.6606  28.9940
 2GX  CB   C  CH1    0  -0.406  21.4740  37.4859  27.7393
 2GX  CG   C  CR6    0   0.184  22.9633  37.6708  27.5471
 2GX  CZ   C  CR16   0  -0.275  25.7166  38.0540  27.1712
 2GX  CAE  C  CR16   0  -0.272  19.7183  36.0201  24.0724
 2GX  CAH  C  CR16   0  -0.238  19.7566  37.3799  24.3505
 2GX  CAI  C  CR16   0  -0.238  20.2374  35.1221  24.9955
 2GX  CAL  C  CR16   0  -0.305  20.3118  37.8317  25.5399
 2GX  CAM  C  CR16   0  -0.325  20.7948  35.5801  26.1822
 2GX  CAO  C  CR6    0   0.159  20.8430  36.9430  26.4728
 2GX  CD1  C  CR16   0  -0.310  23.8188  36.5838  27.3696
 2GX  CD2  C  CR16   0  -0.325  23.5136  38.9497  27.5363
 2GX  CE1  C  CR16   0  -0.236  25.1811  36.7718  27.1836
 2GX  CE2  C  CR16   0  -0.238  24.8764  39.1440  27.3489
 2GX  OXT  O  OC    -1  -0.600  22.5478  36.5933  30.9294
 2GX  HN   H  HNH2   0   0.341  19.2968  36.0772  28.4099
 2GX  HNA  H  HNH2   0   0.340  19.4925  36.0792  30.0068
 2GX  HA   H  HCH1   0   0.182  21.5999  35.6601  28.8841
 2GX  HB   H  HCH1   0   0.247  21.0422  38.4748  27.9123
 2GX  HZ   H  HCR6   0   0.249  26.7791  38.2007  27.0248
 2GX  HAI  H  HCR6   0   0.250  20.2073  34.0588  24.7938
 2GX  HAL  H  HCR6   0   0.244  20.3334  38.8952  25.7500
 2GX  HAM  H  HCR6   0   0.252  21.1894  34.8585  26.8873
 2GX  HD1  H  HCR6   0   0.244  23.4233  35.5754  27.3727
 2GX  HD2  H  HCR6   0   0.243  22.8667  39.8076  27.6764
 2GX  HE1  H  HCR6   0   0.249  25.8270  35.9136  27.0476
 2GX  HE2  H  HCR6   0   0.249  25.2807  40.1485  27.3441
 2GX  HAE  H  HCR6   0   0.250  19.2829  35.6630  23.1480
 2GX  HAH  H  HCR6   0   0.250  19.3499  38.0913  23.6429

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
 2GX  CA   C    single    1.525  0.021  1.525
 2GX  C    O    deloc     1.231  0.020  1.231
 2GX  C    OXT  deloc     1.247  0.020  1.247
 2GX  CA   N    single    1.458  0.019  1.458
 2GX  N    HN   single    0.890  0.020  1.040
 2GX  N    HNA  single    0.890  0.020  1.040
 2GX  CB   CA   single    1.530  0.020  1.530
 2GX  CA   HA   single    0.970  0.020  0.970
 2GX  CAO  CB   single    1.516  0.020  1.516
 2GX  CG   CB   single    1.513  0.020  1.513
 2GX  CB   HB   single    0.970  0.020  1.090
 2GX  CD1  CG   aromatic  1.395  0.020  1.395
 2GX  CG   CD2  aromatic  1.392  0.020  1.392
 2GX  CE1  CZ   aromatic  1.390  0.020  1.390
 2GX  CZ   CE2  aromatic  1.388  0.020  1.388
 2GX  CZ   HZ   single    0.930  0.020  1.080
 2GX  CAE  CAH  aromatic  1.389  0.020  1.389
 2GX  CAE  CAI  aromatic  1.388  0.020  1.388
 2GX  CAE  HAE  single    0.930  0.020  1.080
 2GX  CAH  CAL  aromatic  1.388  0.020  1.388
 2GX  CAH  HAH  single    0.930  0.020  1.080
 2GX  CAI  CAM  aromatic  1.389  0.020  1.389
 2GX  CAI  HAI  single    0.930  0.020  1.080
 2GX  CAL  CAO  aromatic  1.394  0.020  1.394
 2GX  CAL  HAL  single    0.930  0.020  1.080
 2GX  CAM  CAO  aromatic  1.394  0.020  1.394
 2GX  CAM  HAM  single    0.930  0.020  1.080
 2GX  CE1  CD1  aromatic  1.388  0.020  1.388
 2GX  CD1  HD1  single    0.930  0.020  1.080
 2GX  CE2  CD2  aromatic  1.389  0.020  1.389
 2GX  CD2  HD2  single    0.930  0.020  1.080
 2GX  CE1  HE1  single    0.930  0.020  1.080
 2GX  CE2  HE2  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
 2GX  OXT  C    CA   116.37  3.000
 2GX  OXT  C    O    126.98  3.000
 2GX  CA   C    O    120.80  1.700
 2GX  HNA  N    HN   105.10  3.000
 2GX  HNA  N    CA   109.23  3.000
 2GX  HN   N    CA   109.36  3.000
 2GX  HA   CA   CB   109.00  3.000
 2GX  HA   CA   N    110.00  3.000
 2GX  CB   CA   N    110.50  1.700
 2GX  HA   CA   C    109.00  3.000
 2GX  CB   CA   C    110.10  1.900
 2GX  N    CA   C    111.00  2.800
 2GX  HB   CB   CAO  106.98  3.000
 2GX  HB   CB   CG   107.36  3.000
 2GX  CAO  CB   CG   110.33  3.000
 2GX  HB   CB   CA   106.00  3.000
 2GX  CG   CB   CA   111.89  3.000
 2GX  CAO  CB   CA   113.86  3.000
 2GX  CD2  CG   CD1  118.20  3.000
 2GX  CD2  CG   CB   120.15  3.000
 2GX  CD1  CG   CB   121.65  3.000
 2GX  HZ   CZ   CE2  120.34  3.000
 2GX  HZ   CZ   CE1  120.30  3.000
 2GX  CE2  CZ   CE1  119.36  3.000
 2GX  HAE  CAE  CAI  120.32  3.000
 2GX  HAE  CAE  CAH  120.35  3.000
 2GX  CAI  CAE  CAH  119.34  3.000
 2GX  HAH  CAH  CAL  119.76  3.000
 2GX  HAH  CAH  CAE  120.15  3.000
 2GX  CAL  CAH  CAE  120.09  3.000
 2GX  HAI  CAI  CAM  119.62  3.000
 2GX  HAI  CAI  CAE  120.06  3.000
 2GX  CAM  CAI  CAE  120.32  3.000
 2GX  HAL  CAL  CAO  119.22  3.000
 2GX  HAL  CAL  CAH  119.55  3.000
 2GX  CAO  CAL  CAH  121.23  3.000
 2GX  HAM  CAM  CAO  120.19  3.000
 2GX  HAM  CAM  CAI  118.86  3.000
 2GX  CAO  CAM  CAI  120.95  3.000
 2GX  CAM  CAO  CAL  118.07  3.000
 2GX  CAM  CAO  CB   122.60  3.000
 2GX  CAL  CAO  CB   119.31  3.000
 2GX  HD1  CD1  CE1  119.01  3.000
 2GX  HD1  CD1  CG   120.08  3.000
 2GX  CE1  CD1  CG   120.91  3.000
 2GX  HD2  CD2  CE2  119.49  3.000
 2GX  HD2  CD2  CG   119.36  3.000
 2GX  CE2  CD2  CG   121.15  3.000
 2GX  HE1  CE1  CD1  119.68  3.000
 2GX  HE1  CE1  CZ   120.02  3.000
 2GX  CD1  CE1  CZ   120.30  3.000
 2GX  HE2  CE2  CD2  119.78  3.000
 2GX  HE2  CE2  CZ   120.13  3.000
 2GX  CD2  CE2  CZ   120.09  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
 2GX  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 2GX  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 2GX  CONST_03  CAO  CAL  CAH  CAE    0.00   0.0  0
 2GX  CONST_04  CAO  CAM  CAI  CAE    0.00   0.0  0
 2GX  CONST_05  CAM  CAI  CAE  CAH    0.00   0.0  0
 2GX  CONST_06  CAM  CAO  CAL  CAH    0.00   0.0  0
 2GX  CONST_07  CAL  CAH  CAE  CAI    0.00   0.0  0
 2GX  CONST_08  CAL  CAO  CAM  CAI    0.00   0.0  0
 2GX  CONST_09  CE2  CD2  CG   CD1    0.00   0.0  0
 2GX  CONST_10  CE2  CZ   CE1  CD1    0.00   0.0  0
 2GX  CONST_11  CE1  CD1  CG   CD2    0.00   0.0  0
 2GX  CONST_12  CE1  CZ   CE2  CD2    0.00   0.0  0
 2GX  CONST_13  CAH  CAL  CAO  CB   180.00   0.0  0
 2GX  CONST_14  CAI  CAM  CAO  CB   180.00   0.0  0
 2GX  CONST_15  CE1  CD1  CG   CB   180.00   0.0  0
 2GX  CONST_16  CE2  CD2  CG   CB   180.00   0.0  0
 2GX  CONST_17  HE1  CE1  CD1  CG   180.00   0.0  0
 2GX  CONST_18  HE2  CE2  CD2  CG   180.00   0.0  0
 2GX  CONST_19  HD1  CD1  CE1  CZ   180.00   0.0  0
 2GX  CONST_20  HD2  CD2  CE2  CZ   180.00   0.0  0
 2GX  CONST_21  HAL  CAL  CAH  CAE  180.00   0.0  0
 2GX  CONST_22  HAM  CAM  CAI  CAE  180.00   0.0  0
 2GX  CONST_23  HAI  CAI  CAE  CAH  180.00   0.0  0
 2GX  CONST_24  HAH  CAH  CAE  CAI  180.00   0.0  0
 2GX  CONST_25  HAE  CAE  CAH  CAL  180.00   0.0  0
 2GX  CONST_26  HZ   CZ   CE1  CD1  180.00   0.0  0
 2GX  Var_01    CAL  CAO  CB   CG   -92.96  30.0  1
 2GX  Var_02    CD1  CG   CB   CAO  -66.95  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
 2GX  chir_01  CA  C  N  CB  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
 2GX  plan-1  CB   0.020
 2GX  plan-1  CAE  0.020
 2GX  plan-1  CAH  0.020
 2GX  plan-1  CAI  0.020
 2GX  plan-1  CAL  0.020
 2GX  plan-1  CAM  0.020
 2GX  plan-1  CAO  0.020
 2GX  plan-1  HAI  0.020
 2GX  plan-1  HAL  0.020
 2GX  plan-1  HAM  0.020
 2GX  plan-1  HAE  0.020
 2GX  plan-1  HAH  0.020
 2GX  plan-2  CB   0.020
 2GX  plan-2  CG   0.020
 2GX  plan-2  CZ   0.020
 2GX  plan-2  CD1  0.020
 2GX  plan-2  CD2  0.020
 2GX  plan-2  CE1  0.020
 2GX  plan-2  CE2  0.020
 2GX  plan-2  HZ   0.020
 2GX  plan-2  HD1  0.020
 2GX  plan-2  HD2  0.020
 2GX  plan-2  HE1  0.020
 2GX  plan-2  HE2  0.020
 2GX  plan-3  C    0.020
 2GX  plan-3  O    0.020
 2GX  plan-3  CA   0.020
 2GX  plan-3  OXT  0.020

