# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 04:14:13 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (2R)-2-(4-hydroxyphenyl)-2-(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
 HGM  HGM  '(2R)-2-(4-hydroxyphenyl)-2-(methylamino)ethanoic acid'  D-peptide  23  13  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HGM
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
 HGM  C     C  C      0   0.404  29.6288  -51.7736  27.0437
 HGM  N     N  NH1    0  -0.589  30.7506  -53.8596  26.3583
 HGM  O     O  O      0  -0.596  30.6432  -51.5160  27.7204
 HGM  C1    C  CR6    0   0.103  30.1286  -52.1255  24.6515
 HGM  C2    C  CR16   0  -0.290  31.4233  -51.6885  24.3755
 HGM  C3    C  CR16   0  -0.324  31.7217  -50.9834  23.2205
 HGM  C4    C  CR6    0   0.331  30.7154  -50.6864  22.3038
 HGM  O4    O  OH1    0  -0.635  31.0548  -49.9970  21.1916
 HGM  C5    C  CR16   0  -0.306  29.1391  -51.8229  23.7237
 HGM  C6    C  CR16   0  -0.369  29.4165  -51.1114  22.5634
 HGM  CA    C  CH1    0  -0.257  29.7965  -52.8566  25.9409
 HGM  CH3   C  CH3    0  -0.511  31.0605  -54.8677  25.3709
 HGM  OXT   O  OC    -1  -0.599  28.5107  -51.2332  27.1179
 HGM  HN    H  HNH1   0   0.337  31.5858  -53.4087  26.7061
 HGM  H2    H  HCR6   0   0.238  32.2276  -51.9067  25.0685
 HGM  H3    H  HCR6   0   0.252  32.7369  -50.6591  23.0256
 HGM  HO4   H  HOH1   0   0.469  30.2790  -49.8522  20.6386
 HGM  H5    H  HCR6   0   0.242  28.1215  -52.1519  23.9017
 HGM  H6    H  HCR6   0   0.260  28.6198  -50.8947  21.8597
 HGM  HA    H  HCH1   0   0.215  28.8295  -53.3517  25.7966
 HGM  HH3   H  HCH3   0   0.224  31.7773  -55.5769  25.7867
 HGM  HH3A  H  HCH3   0   0.212  30.1572  -55.4293  25.1202
 HGM  HH3B  H  HCH3   0   0.190  31.4764  -54.4895  24.4276

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
 HGM  C    O     deloc     1.231  0.020  1.231
 HGM  C    CA    single    1.525  0.021  1.525
 HGM  C    OXT   deloc     1.244  0.020  1.244
 HGM  N    CA    single    1.458  0.019  1.458
 HGM  N    CH3   single    1.445  0.020  1.445
 HGM  N    HN    single    0.890  0.020  1.040
 HGM  C1   C2    aromatic  1.394  0.020  1.394
 HGM  C1   C5    aromatic  1.390  0.020  1.390
 HGM  C1   CA    single    1.519  0.020  1.519
 HGM  C2   C3    aromatic  1.386  0.020  1.386
 HGM  C2   H2    single    0.930  0.020  1.080
 HGM  C3   C4    aromatic  1.393  0.020  1.393
 HGM  C3   H3    single    0.930  0.020  1.080
 HGM  C4   O4    single    1.352  0.020  1.352
 HGM  C4   C6    aromatic  1.391  0.020  1.391
 HGM  O4   HO4   single    0.850  0.020  0.980
 HGM  C5   C6    aromatic  1.389  0.020  1.389
 HGM  C5   H5    single    0.930  0.020  1.080
 HGM  C6   H6    single    0.930  0.020  1.080
 HGM  CA   HA    single    0.970  0.020  0.970
 HGM  CH3  HH3   single    0.970  0.020  1.090
 HGM  CH3  HH3A  single    0.970  0.020  1.090
 HGM  CH3  HH3B  single    0.970  0.020  1.090

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
 HGM  OXT   C    CA    120.80  1.700
 HGM  OXT   C    O     127.54  3.000
 HGM  CA    C    O     120.80  1.700
 HGM  HN    N    CH3   111.67  3.000
 HGM  HN    N    CA    109.58  3.000
 HGM  CH3   N    CA    115.36  3.000
 HGM  CA    C1   C5    121.05  3.000
 HGM  CA    C1   C2    121.47  3.000
 HGM  C5    C1   C2    117.44  3.000
 HGM  H2    C2   C3    118.40  3.000
 HGM  H2    C2   C1    119.96  3.000
 HGM  C3    C2   C1    121.64  3.000
 HGM  H3    C3   C4    119.64  3.000
 HGM  H3    C3   C2    120.27  3.000
 HGM  C4    C3   C2    120.09  3.000
 HGM  C6    C4   O4    122.94  3.000
 HGM  C6    C4   C3    119.11  3.000
 HGM  O4    C4   C3    117.96  3.000
 HGM  HO4   O4   C4    110.28  3.000
 HGM  H5    C5   C6    118.69  3.000
 HGM  H5    C5   C1    119.51  3.000
 HGM  C6    C5   C1    121.80  3.000
 HGM  H6    C6   C5    119.83  3.000
 HGM  H6    C6   C4    120.24  3.000
 HGM  C5    C6   C4    119.92  3.000
 HGM  HA    CA   C1    107.38  3.000
 HGM  HA    CA   N     110.00  3.000
 HGM  C1    CA   N     115.76  3.000
 HGM  HA    CA   C     110.00  3.000
 HGM  C1    CA   C     106.89  3.000
 HGM  N     CA   C     111.00  2.800
 HGM  HH3B  CH3  HH3A  107.04  3.000
 HGM  HH3B  CH3  HH3   107.61  3.000
 HGM  HH3A  CH3  HH3   107.25  3.000
 HGM  HH3B  CH3  N     115.34  3.000
 HGM  HH3A  CH3  N     109.76  3.000
 HGM  HH3   CH3  N     109.52  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
 HGM  CONST_01  C4   C3   C2  C1     0.00   0.0  0
 HGM  CONST_02  C4   C6   C5  C1     0.00   0.0  0
 HGM  CONST_03  C6   C5   C1  C2     0.00   0.0  0
 HGM  CONST_04  C6   C4   C3  C2     0.00   0.0  0
 HGM  CONST_05  C5   C1   C2  C3     0.00   0.0  0
 HGM  CONST_06  C5   C6   C4  C3     0.00   0.0  0
 HGM  CONST_07  O4   C4   C3  C2   180.00   0.0  0
 HGM  CONST_08  CA   C1   C2  C3   180.00   0.0  0
 HGM  CONST_09  C5   C6   C4  O4   180.00   0.0  0
 HGM  CONST_10  CA   C1   C5  C6   180.00   0.0  0
 HGM  CONST_11  H3   C3   C2  C1   180.00   0.0  0
 HGM  CONST_12  H6   C6   C5  C1   180.00   0.0  0
 HGM  CONST_13  H5   C5   C1  C2   180.00   0.0  0
 HGM  CONST_14  H2   C2   C3  C4   180.00   0.0  0
 HGM  Var_01    HH3  CH3  N   CA  -179.44  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
 HGM  chir_01  CA  C  N  C1  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
 HGM  plan-1  C1   0.020
 HGM  plan-1  C2   0.020
 HGM  plan-1  C3   0.020
 HGM  plan-1  C4   0.020
 HGM  plan-1  O4   0.020
 HGM  plan-1  C5   0.020
 HGM  plan-1  C6   0.020
 HGM  plan-1  CA   0.020
 HGM  plan-1  H2   0.020
 HGM  plan-1  H3   0.020
 HGM  plan-1  H5   0.020
 HGM  plan-1  H6   0.020
 HGM  plan-2  C    0.020
 HGM  plan-2  O    0.020
 HGM  plan-2  CA   0.020
 HGM  plan-2  OXT  0.020

