# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:33:37 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@H](C(O)=O)c1ccc(O)cc1
#
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
 5PG  5PG  '(2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid'  L-peptide  23  13  .  2012-08-28  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5PG
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
 5PG  N     N  NH1    0  -0.566  12.5203  38.2794  -57.4216
 5PG  CA    C  CH1    0  -0.348  11.7899  37.9279  -56.2099
 5PG  C     C  C      0   0.404  11.9925  36.4451  -55.7762
 5PG  O     O  O      0  -0.593  12.9637  35.8343  -56.2558
 5PG  CN    C  CH3    0  -0.528  12.0111  37.7183  -58.6550
 5PG  CB    C  CR6    0   0.150  10.3379  38.3558  -56.2314
 5PG  CC1   C  CR16   0  -0.309   9.9632  39.5882  -55.7071
 5PG  CC2   C  CR16   0  -0.273   9.3387  37.6000  -56.8477
 5PG  CD1   C  CR16   0  -0.371   8.6568  40.0575  -55.7791
 5PG  CD2   C  CR16   0  -0.333   8.0322  38.0508  -56.9369
 5PG  CE    C  CR6    0   0.331   7.6798  39.2887  -56.4011
 5PG  OH    O  OH1    0  -0.636   6.3909  39.6808  -56.5114
 5PG  OXT   O  OC    -1  -0.596  11.1851  36.0216  -54.9259
 5PG  H     H  HNH1   0   0.334  12.5320  39.2882  -57.5054
 5PG  HA    H  HCH1   0   0.240  12.2697  38.5107  -55.4117
 5PG  HN1C  H  HCH3   0   0.191  10.9883  38.0189  -58.9175
 5PG  HN2C  H  HCH3   0   0.223  12.6590  38.0188  -59.4801
 5PG  HN3C  H  HCH3   0   0.218  12.0311  36.6301  -58.6049
 5PG  HC1   H  HCR6   0   0.242  10.7085  40.2072  -55.2192
 5PG  HC2   H  HCR6   0   0.242   9.5767  36.6280  -57.2619
 5PG  HD1   H  HCR6   0   0.259   8.4044  41.0212  -55.3495
 5PG  HD2   H  HCR6   0   0.250   7.2763  37.4414  -57.4175
 5PG  HH    H  HOH1   0   0.469   6.2685  40.5467  -56.1061

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
 5PG  N    CA    single    1.451  0.016  1.451
 5PG  N    CN    single    1.448  0.020  1.448
 5PG  CA   C     single    1.516  0.018  1.516
 5PG  CA   CB    single    1.514  0.020  1.514
 5PG  C    O     deloc     1.231  0.020  1.231
 5PG  C    OXT   deloc     1.247  0.020  1.247
 5PG  CB   CC1   aromatic  1.391  0.020  1.391
 5PG  CB   CC2   aromatic  1.396  0.020  1.396
 5PG  CC1  CD1   aromatic  1.390  0.020  1.390
 5PG  CC2  CD2   aromatic  1.385  0.020  1.385
 5PG  CD1  CE    aromatic  1.390  0.020  1.390
 5PG  CD2  CE    aromatic  1.394  0.020  1.394
 5PG  CE   OH    single    1.352  0.020  1.352
 5PG  N    H     single    0.860  0.020  0.860
 5PG  CA   HA    single    0.970  0.020  1.090
 5PG  CN   HN1C  single    0.970  0.020  1.090
 5PG  CN   HN2C  single    0.970  0.020  1.090
 5PG  CN   HN3C  single    0.970  0.020  1.090
 5PG  CC1  HC1   single    0.930  0.020  1.080
 5PG  CC2  HC2   single    0.930  0.020  1.080
 5PG  CD1  HD1   single    0.930  0.020  1.080
 5PG  CD2  HD2   single    0.930  0.020  1.080
 5PG  OH   HH    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
 5PG  H     N    CN    108.65  3.000
 5PG  H     N    CA    114.00  3.000
 5PG  CN    N    CA    116.01  3.000
 5PG  HA    CA   CB    106.22  3.000
 5PG  HA    CA   C     104.23  3.000
 5PG  CB    CA   C     113.43  3.000
 5PG  HA    CA   N     104.90  3.000
 5PG  CB    CA   N     113.62  3.000
 5PG  C     CA   N     113.30  2.900
 5PG  OXT   C    O     127.02  3.000
 5PG  OXT   C    CA    115.40  3.000
 5PG  O     C    CA    120.80  2.100
 5PG  HN3C  CN   HN2C  107.39  3.000
 5PG  HN3C  CN   HN1C  107.55  3.000
 5PG  HN2C  CN   HN1C  107.27  3.000
 5PG  HN3C  CN   N     109.97  3.000
 5PG  HN2C  CN   N     109.18  3.000
 5PG  HN1C  CN   N     115.17  3.000
 5PG  CC2   CB   CC1   116.96  3.000
 5PG  CC2   CB   CA    122.66  3.000
 5PG  CC1   CB   CA    120.23  3.000
 5PG  HC1   CC1  CD1   118.45  3.000
 5PG  HC1   CC1  CB    119.35  3.000
 5PG  CD1   CC1  CB    122.20  3.000
 5PG  HC2   CC2  CD2   118.35  3.000
 5PG  HC2   CC2  CB    119.83  3.000
 5PG  CD2   CC2  CB    121.82  3.000
 5PG  HD1   CD1  CE    120.33  3.000
 5PG  HD1   CD1  CC1   119.87  3.000
 5PG  CE    CD1  CC1   119.80  3.000
 5PG  HD2   CD2  CE    119.58  3.000
 5PG  HD2   CD2  CC2   120.24  3.000
 5PG  CE    CD2  CC2   120.18  3.000
 5PG  OH    CE   CD2   117.85  3.000
 5PG  OH    CE   CD1   123.11  3.000
 5PG  CD2   CE   CD1   119.04  3.000
 5PG  HH    OH   CE    110.33  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
 5PG  CONST_01  CE    CD1  CC1  CB     0.00   0.0  0
 5PG  CONST_02  CE    CD2  CC2  CB     0.00   0.0  0
 5PG  CONST_03  CD2   CC2  CB   CC1    0.00   0.0  0
 5PG  CONST_04  CD2   CE   CD1  CC1    0.00   0.0  0
 5PG  CONST_05  CD1   CC1  CB   CC2    0.00   0.0  0
 5PG  CONST_06  CD1   CE   CD2  CC2    0.00   0.0  0
 5PG  CONST_07  CD1   CC1  CB   CA   180.00   0.0  0
 5PG  CONST_08  CD2   CC2  CB   CA   180.00   0.0  0
 5PG  CONST_09  OH    CE   CD1  CC1  180.00   0.0  0
 5PG  CONST_10  OH    CE   CD2  CC2  180.00   0.0  0
 5PG  CONST_11  HD1   CD1  CC1  CB   180.00   0.0  0
 5PG  CONST_12  HD2   CD2  CC2  CB   180.00   0.0  0
 5PG  CONST_13  HC2   CC2  CB   CC1  180.00   0.0  0
 5PG  CONST_14  HC1   CC1  CB   CC2  180.00   0.0  0
 5PG  Var_01    HN1C  CN   N    CA    61.47  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
 5PG  chir_01  CA  N  C  CB  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
 5PG  plan-1  CA   0.020
 5PG  plan-1  CB   0.020
 5PG  plan-1  CC1  0.020
 5PG  plan-1  CC2  0.020
 5PG  plan-1  CD1  0.020
 5PG  plan-1  CD2  0.020
 5PG  plan-1  CE   0.020
 5PG  plan-1  OH   0.020
 5PG  plan-1  HC1  0.020
 5PG  plan-1  HC2  0.020
 5PG  plan-1  HD1  0.020
 5PG  plan-1  HD2  0.020
 5PG  plan-2  CA   0.020
 5PG  plan-2  C    0.020
 5PG  plan-2  O    0.020
 5PG  plan-2  OXT  0.020

