# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:38:22 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: (2S)-(methylamino)(phenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@H](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
 MPQ  MPQ  '(2S)-(methylamino)(phenyl)ethanoic acid'  L-peptide  22  12  .  2012-08-28  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MPQ
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
 MPQ  N     N  NH1    0  -0.579  38.4985  56.3376  10.3199
 MPQ  CM    C  CH3    0  -0.524  37.8950  57.2254   9.3446
 MPQ  CA    C  CH1    0  -0.335  39.0198  55.0870   9.7782
 MPQ  CG    C  CR6    0   0.172  37.9033  54.2628   9.1812
 MPQ  CD1   C  CR16   0  -0.312  37.1778  53.3948   9.9939
 MPQ  CD2   C  CR16   0  -0.282  37.5194  54.3804   7.8457
 MPQ  CE1   C  CR16   0  -0.245  36.1100  52.6580   9.4961
 MPQ  CE2   C  CR16   0  -0.249  36.4493  53.6538   7.3424
 MPQ  CZ    C  CR16   0  -0.273  35.7408  52.7857   8.1646
 MPQ  C     C  C      0   0.398  40.2770  55.2193   8.8668
 MPQ  O     O  O      0  -0.598  40.9281  56.2762   8.9734
 MPQ  OXT   O  OC    -1  -0.594  40.5641  54.2232   8.1760
 MPQ  H     H  HNH1   0   0.335  39.2882  56.8225  10.7269
 MPQ  HM1   H  HCH3   0   0.224  37.7170  58.1937   9.8139
 MPQ  HM2   H  HCH3   0   0.190  38.4972  57.4000   8.4443
 MPQ  HM3   H  HCH3   0   0.216  36.9239  56.8457   9.0231
 MPQ  HA1   H  HCH1   0   0.240  39.3809  54.5222  10.6493
 MPQ  HD11  H  HCR6   0   0.239  37.4578  53.2874  11.0360
 MPQ  HD21  H  HCR6   0   0.239  38.0608  55.0466   7.1859
 MPQ  HE11  H  HCR6   0   0.246  35.5696  51.9839  10.1488
 MPQ  HE21  H  HCR6   0   0.245  36.1693  53.7616   6.3019
 MPQ  HZ1   H  HCR6   0   0.247  34.9111  52.2135   7.7694

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
 MPQ  N    CM    single    1.450  0.020  1.450
 MPQ  N    CA    single    1.451  0.016  1.451
 MPQ  N    H     single    0.860  0.020  0.860
 MPQ  CM   HM1   single    0.970  0.020  1.090
 MPQ  CM   HM2   single    0.970  0.020  1.090
 MPQ  CM   HM3   single    0.970  0.020  1.090
 MPQ  CA   CG    single    1.511  0.020  1.511
 MPQ  CA   C     single    1.516  0.018  1.516
 MPQ  CA   HA1   single    0.970  0.020  1.090
 MPQ  CG   CD1   aromatic  1.393  0.020  1.393
 MPQ  CG   CD2   aromatic  1.395  0.020  1.395
 MPQ  CD1  CE1   aromatic  1.390  0.020  1.390
 MPQ  CD1  HD11  single    0.930  0.020  1.080
 MPQ  CD2  CE2   aromatic  1.388  0.020  1.388
 MPQ  CD2  HD21  single    0.930  0.020  1.080
 MPQ  CE1  CZ    aromatic  1.388  0.020  1.388
 MPQ  CE1  HE11  single    0.930  0.020  1.080
 MPQ  CE2  CZ    aromatic  1.390  0.020  1.390
 MPQ  CE2  HE21  single    0.930  0.020  1.080
 MPQ  CZ   HZ1   single    0.930  0.020  1.080
 MPQ  C    O     deloc     1.231  0.020  1.231
 MPQ  C    OXT   deloc     1.246  0.020  1.246

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
 MPQ  H     N    CA   114.00  3.000
 MPQ  H     N    CM   107.56  3.000
 MPQ  CA    N    CM   115.06  3.000
 MPQ  HM3   CM   HM2  107.58  3.000
 MPQ  HM3   CM   HM1  106.89  3.000
 MPQ  HM2   CM   HM1  107.54  3.000
 MPQ  HM3   CM   N    110.82  3.000
 MPQ  HM2   CM   N    114.89  3.000
 MPQ  HM1   CM   N    108.78  3.000
 MPQ  HA1   CA   C    104.00  3.000
 MPQ  HA1   CA   CG   106.00  3.000
 MPQ  C     CA   CG   114.29  3.000
 MPQ  HA1   CA   N    105.28  3.000
 MPQ  C     CA   N    113.30  2.900
 MPQ  CG    CA   N    110.51  3.000
 MPQ  CD2   CG   CD1  117.90  3.000
 MPQ  CD2   CG   CA   122.41  3.000
 MPQ  CD1   CG   CA   119.62  3.000
 MPQ  HD11  CD1  CE1  119.35  3.000
 MPQ  HD11  CD1  CG   119.21  3.000
 MPQ  CE1   CD1  CG   121.44  3.000
 MPQ  HD21  CD2  CE2  119.12  3.000
 MPQ  HD21  CD2  CG   119.86  3.000
 MPQ  CE2   CD2  CG   121.02  3.000
 MPQ  HE11  CE1  CZ   120.19  3.000
 MPQ  HE11  CE1  CD1  119.84  3.000
 MPQ  CZ    CE1  CD1  119.96  3.000
 MPQ  HE21  CE2  CZ   119.92  3.000
 MPQ  HE21  CE2  CD2  119.71  3.000
 MPQ  CZ    CE2  CD2  120.36  3.000
 MPQ  HZ1   CZ   CE2  120.32  3.000
 MPQ  HZ1   CZ   CE1  120.37  3.000
 MPQ  CE2   CZ   CE1  119.31  3.000
 MPQ  OXT   C    O    127.25  3.000
 MPQ  OXT   C    CA   116.26  3.000
 MPQ  O     C    CA   120.80  2.100

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
 MPQ  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 MPQ  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 MPQ  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 MPQ  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 MPQ  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 MPQ  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 MPQ  CONST_07  CE1   CD1  CG   CA    180.00   0.0  0
 MPQ  CONST_08  CE2   CD2  CG   CA    180.00   0.0  0
 MPQ  CONST_09  HE11  CE1  CD1  CG    180.00   0.0  0
 MPQ  CONST_10  HE21  CE2  CD2  CG    180.00   0.0  0
 MPQ  CONST_11  HD21  CD2  CG   CD1   180.00   0.0  0
 MPQ  CONST_12  HZ1   CZ   CE1  CD1   180.00   0.0  0
 MPQ  CONST_13  HD11  CD1  CG   CD2   180.00   0.0  0
 MPQ  Var_01    HM1   CM   N    CA   -169.25  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
 MPQ  chir_01  CA  N  CG  C  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
 MPQ  plan-1  CA    0.020
 MPQ  plan-1  CG    0.020
 MPQ  plan-1  CD1   0.020
 MPQ  plan-1  CD2   0.020
 MPQ  plan-1  CE1   0.020
 MPQ  plan-1  CE2   0.020
 MPQ  plan-1  CZ    0.020
 MPQ  plan-1  HD11  0.020
 MPQ  plan-1  HD21  0.020
 MPQ  plan-1  HE11  0.020
 MPQ  plan-1  HE21  0.020
 MPQ  plan-1  HZ1   0.020
 MPQ  plan-2  CA    0.020
 MPQ  plan-2  C     0.020
 MPQ  plan-2  O     0.020
 MPQ  plan-2  OXT   0.020

