# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:39:56 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (betaS)-beta-hydroxy-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@@H](O)c1ccccc1)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
 BB8  BB8  (betaS)-beta-hydroxy-L-phenylalanine  L-peptide  23  13  .  2012-08-28  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BB8
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
 BB8  N    N  NH2    0  -0.781  10.0155  -1.6053  33.9253
 BB8  CA   C  CH1    0  -0.281  10.6147  -0.7121  32.9533
 BB8  C    C  C      0   0.440  11.3961  -1.4163  31.8102
 BB8  CB   C  CH1    0  -0.017  11.4935   0.3358  33.6760
 BB8  OB   O  OH1    0  -0.707  12.0423   1.2495  32.7658
 BB8  CG   C  CR6    0   0.159  10.7011   1.0861  34.7172
 BB8  CD1  C  CR16   0  -0.304   9.8146   2.0929  34.3408
 BB8  CE1  C  CR16   0  -0.240   9.0705   2.7747  35.2934
 BB8  CZ   C  CR16   0  -0.273   9.2049   2.4648  36.6416
 BB8  CE2  C  CR16   0  -0.242  10.0917   1.4688  37.0275
 BB8  CD2  C  CR16   0  -0.323  10.8323   0.7883  36.0692
 BB8  O    O  O      0  -0.561  11.2321  -2.6305  31.6499
 BB8  OXT  O  OC    -1  -0.617  12.1297  -0.6705  31.1002
 BB8  HN1  H  HNH2   0   0.339   9.4927  -2.3135  33.4252
 BB8  HA2  H  HNH2   0   0.327  10.7517  -2.1201  34.3964
 BB8  HA   H  HCH1   0   0.234   9.8007  -0.1533  32.4691
 BB8  HB   H  HCH1   0   0.190  12.2889  -0.2233  34.2034
 BB8  HC   H  HOH1   0   0.435  12.2083   0.6926  31.9589
 BB8  HD1  H  HCR6   0   0.241   9.7030   2.3491  33.2945
 BB8  HD2  H  HCR6   0   0.240  11.5266   0.0157  36.3791
 BB8  HE1  H  HCR6   0   0.246   8.3850   3.5534  34.9831
 BB8  HZ   H  HCR6   0   0.248   8.6263   2.9991  37.3844
 BB8  HE2  H  HCR6   0   0.247  10.2092   1.2218  38.0751

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
 BB8  N    CA   single    1.458  0.019  1.458
 BB8  CA   C    single    1.525  0.021  1.525
 BB8  CA   CB   single    1.530  0.020  1.530
 BB8  C    OXT  deloc     1.264  0.020  1.264
 BB8  CB   OB   single    1.402  0.020  1.402
 BB8  CB   CG   single    1.508  0.020  1.508
 BB8  CG   CD1  aromatic  1.393  0.020  1.393
 BB8  CG   CD2  aromatic  1.391  0.020  1.391
 BB8  CD1  CE1  aromatic  1.388  0.020  1.388
 BB8  CE1  CZ   aromatic  1.390  0.020  1.390
 BB8  CZ   CE2  aromatic  1.388  0.020  1.388
 BB8  CE2  CD2  aromatic  1.389  0.020  1.389
 BB8  N    HN1  single    0.890  0.020  1.040
 BB8  N    HA2  single    0.890  0.020  1.040
 BB8  CA   HA   single    0.970  0.020  0.970
 BB8  C    O    deloc     1.231  0.020  1.231
 BB8  CB   HB   single    0.970  0.020  1.090
 BB8  OB   HC   single    0.850  0.020  0.980
 BB8  CD1  HD1  single    0.930  0.020  1.080
 BB8  CD2  HD2  single    0.930  0.020  1.080
 BB8  CE1  HE1  single    0.930  0.020  1.080
 BB8  CZ   HZ   single    0.930  0.020  1.080
 BB8  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
 BB8  HA2  N    HN1  104.43  3.000
 BB8  HA2  N    CA   108.91  3.000
 BB8  HN1  N    CA   108.25  3.000
 BB8  HA   CA   CB   109.00  3.000
 BB8  HA   CA   C    109.00  3.000
 BB8  CB   CA   C    110.10  1.900
 BB8  HA   CA   N    110.00  3.000
 BB8  CB   CA   N    110.50  1.700
 BB8  C    CA   N    111.00  2.800
 BB8  OXT  C    O    125.72  3.000
 BB8  O    C    CA   120.80  1.700
 BB8  OXT  C    CA   115.96  3.000
 BB8  HB   CB   CG   107.46  3.000
 BB8  HB   CB   OB   110.95  3.000
 BB8  CG   CB   OB   109.25  3.000
 BB8  HB   CB   CA   106.79  3.000
 BB8  CG   CB   CA   111.16  3.000
 BB8  OB   CB   CA   111.14  3.000
 BB8  HC   OB   CB   103.14  3.000
 BB8  CD2  CG   CD1  118.52  3.000
 BB8  CD2  CG   CB   121.00  3.000
 BB8  CD1  CG   CB   120.48  3.000
 BB8  HD1  CD1  CE1  119.45  3.000
 BB8  HD1  CD1  CG   119.84  3.000
 BB8  CE1  CD1  CG   120.71  3.000
 BB8  HE1  CE1  CZ   119.97  3.000
 BB8  HE1  CE1  CD1  119.74  3.000
 BB8  CZ   CE1  CD1  120.29  3.000
 BB8  HZ   CZ   CE2  120.31  3.000
 BB8  HZ   CZ   CE1  120.26  3.000
 BB8  CE2  CZ   CE1  119.43  3.000
 BB8  HE2  CE2  CD2  119.86  3.000
 BB8  HE2  CE2  CZ   120.13  3.000
 BB8  CD2  CE2  CZ   120.02  3.000
 BB8  HD2  CD2  CE2  119.56  3.000
 BB8  HD2  CD2  CG   119.41  3.000
 BB8  CE2  CD2  CG   121.03  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
 BB8  CONST_01  CZ   CE1  CD1  CG     0.00  0.0  0
 BB8  CONST_02  CZ   CE2  CD2  CG     0.00  0.0  0
 BB8  CONST_03  CE2  CD2  CG   CD1    0.00  0.0  0
 BB8  CONST_04  CE2  CZ   CE1  CD1    0.00  0.0  0
 BB8  CONST_05  CD2  CG   CD1  CE1    0.00  0.0  0
 BB8  CONST_06  CD2  CE2  CZ   CE1    0.00  0.0  0
 BB8  CONST_07  CE1  CD1  CG   CB   180.00  0.0  0
 BB8  CONST_08  CE2  CD2  CG   CB   180.00  0.0  0
 BB8  CONST_09  HE1  CE1  CD1  CG   180.00  0.0  0
 BB8  CONST_10  HE2  CE2  CD2  CG   180.00  0.0  0
 BB8  CONST_11  HD2  CD2  CG   CD1  180.00  0.0  0
 BB8  CONST_12  HZ   CZ   CE1  CD1  180.00  0.0  0
 BB8  CONST_13  HD1  CD1  CE1  CZ   180.00  0.0  0

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
 BB8  chir_01  CA  N   C   CB  positiv
 BB8  chir_02  CB  OB  CA  CG  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
 BB8  plan-1  CB   0.020
 BB8  plan-1  CG   0.020
 BB8  plan-1  CD1  0.020
 BB8  plan-1  CE1  0.020
 BB8  plan-1  CZ   0.020
 BB8  plan-1  CE2  0.020
 BB8  plan-1  CD2  0.020
 BB8  plan-1  HD1  0.020
 BB8  plan-1  HD2  0.020
 BB8  plan-1  HE1  0.020
 BB8  plan-1  HZ   0.020
 BB8  plan-1  HE2  0.020
 BB8  plan-2  CA   0.020
 BB8  plan-2  C    0.020
 BB8  plan-2  O    0.020
 BB8  plan-2  OXT  0.020

