# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:55:13 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: (2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(O)cc(cc1O)[C@H](N)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
 MP4  MP4  '(2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid'  L-peptide  24  14  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MP4
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
 MP4  C4    C  C      0  -0.122  -17.1336  -25.2365   -6.8090
 MP4  C5    C  C      0   0.369  -17.0586  -25.2254   -8.2013
 MP4  C6    C  C1     0  -0.496  -18.0397  -24.6143   -8.9825
 MP4  N     N  NH2    0  -0.795  -20.1672  -23.7553  -10.5974
 MP4  C3    C  C      0   0.354  -18.2392  -24.6041   -6.2311
 MP4  O3    O  OH1    0  -0.630  -18.3088  -24.6361   -4.8811
 MP4  C2    C  C1     0  -0.456  -19.2160  -23.9809   -6.9978
 MP4  C1    C  C      0   0.140  -19.1236  -23.9865   -8.3872
 MP4  CA    C  CH1    0  -0.277  -20.1820  -23.2934   -9.2182
 MP4  C     C  C      0   0.398  -19.9713  -21.7529   -9.0676
 MP4  O     O  O      0  -0.597  -20.4990  -21.2115   -8.0788
 MP4  CH3   C  CH3    0  -0.706  -16.1009  -25.9000   -5.9434
 MP4  O10   O  OH1    0  -0.636  -15.9992  -25.8412   -8.7755
 MP4  H6    H  H      0   0.247  -17.9604  -24.6510  -10.0628
 MP4  HO3   H  HOH1   0   0.470  -19.1041  -24.1832   -4.5794
 MP4  H3    H  H      0   0.243  -20.0564  -23.4961   -6.5133
 MP4  HA    H  HCH1   0   0.229  -21.1548  -23.5453   -8.7870
 MP4  OXT   O  OC    -1  -0.593  -19.2721  -21.2123   -9.9458
 MP4  HH3   H  HCH3   0   0.236  -15.6809  -25.2049   -5.2143
 MP4  HH3A  H  HCH3   0   0.236  -16.5250  -26.7321   -5.3772
 MP4  HH3B  H  HCH3   0   0.245  -15.2737  -26.2951   -6.5270
 MP4  HO10  H  HOH1   0   0.469  -16.0505  -25.7599   -9.7340
 MP4  H2    H  HNH2   0   0.343  -21.0539  -23.5117  -11.0219
 MP4  H     H  HNH2   0   0.331  -19.4849  -23.1896  -11.0921

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
 MP4  C4   C5    aromatic  1.394  0.020  1.394
 MP4  C4   C3    aromatic  1.399  0.020  1.399
 MP4  C4   CH3   single    1.502  0.020  1.502
 MP4  C5   C6    aromatic  1.395  0.020  1.395
 MP4  C5   O10   single    1.353  0.020  1.353
 MP4  C6   C1    aromatic  1.387  0.020  1.387
 MP4  C6   H6    single    0.930  0.020  1.080
 MP4  N    CA    single    1.458  0.019  1.458
 MP4  N    H2    single    0.890  0.020  1.040
 MP4  N    H     single    0.860  0.020  0.860
 MP4  C3   O3    single    1.352  0.020  1.352
 MP4  C3   C2    aromatic  1.389  0.020  1.389
 MP4  O3   HO3   single    0.850  0.020  0.980
 MP4  C2   C1    aromatic  1.392  0.020  1.392
 MP4  C2   H3    single    0.930  0.020  1.080
 MP4  C1   CA    single    1.514  0.020  1.514
 MP4  CA   C     single    1.525  0.021  1.525
 MP4  CA   HA    single    0.970  0.020  0.970
 MP4  C    O     deloc     1.231  0.020  1.231
 MP4  C    OXT   deloc     1.246  0.020  1.246
 MP4  CH3  HH3   single    0.970  0.020  1.090
 MP4  CH3  HH3A  single    0.970  0.020  1.090
 MP4  CH3  HH3B  single    0.970  0.020  1.090
 MP4  O10  HO10  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
 MP4  CH3   C4   C3    120.34  3.000
 MP4  CH3   C4   C5    122.82  3.000
 MP4  C3    C4   C5    116.84  3.000
 MP4  O10   C5   C6    120.82  3.000
 MP4  O10   C5   C4    117.52  3.000
 MP4  C6    C5   C4    121.66  3.000
 MP4  H6    C6   C1    120.02  3.000
 MP4  H6    C6   C5    119.47  3.000
 MP4  C1    C6   C5    120.50  3.000
 MP4  H     N    H2    104.48  3.000
 MP4  H     N    CA    114.00  3.000
 MP4  H2    N    CA    108.19  3.000
 MP4  C2    C3   O3    121.70  3.000
 MP4  C2    C3   C4    122.04  3.000
 MP4  O3    C3   C4    116.26  3.000
 MP4  HO3   O3   C3    110.11  3.000
 MP4  H3    C2   C1    119.94  3.000
 MP4  H3    C2   C3    119.92  3.000
 MP4  C1    C2   C3    120.14  3.000
 MP4  CA    C1   C2    119.97  3.000
 MP4  CA    C1   C6    121.21  3.000
 MP4  C2    C1   C6    118.82  3.000
 MP4  HA    CA   C     110.00  3.000
 MP4  HA    CA   C1    107.46  3.000
 MP4  C     CA   C1    107.72  3.000
 MP4  HA    CA   N     110.00  3.000
 MP4  C     CA   N     111.00  2.800
 MP4  C1    CA   N     111.59  3.000
 MP4  OXT   C    O     127.52  3.000
 MP4  OXT   C    CA    120.80  1.700
 MP4  O     C    CA    120.80  1.700
 MP4  HH3B  CH3  HH3A  107.28  3.000
 MP4  HH3B  CH3  HH3   107.29  3.000
 MP4  HH3A  CH3  HH3   106.76  3.000
 MP4  HH3B  CH3  C4    111.99  3.000
 MP4  HH3A  CH3  C4    111.62  3.000
 MP4  HH3   CH3  C4    111.61  3.000
 MP4  HO10  O10  C5    110.01  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
 MP4  CONST_01  C1   C6   C5  C4    0.00   0.0  0
 MP4  CONST_02  C1   C2   C3  C4    0.00   0.0  0
 MP4  CONST_03  C2   C3   C4  C5    0.00   0.0  0
 MP4  CONST_04  C2   C1   C6  C5    0.00   0.0  0
 MP4  CONST_05  C3   C4   C5  C6    0.00   0.0  0
 MP4  CONST_06  C3   C2   C1  C6    0.00   0.0  0
 MP4  CONST_07  O3   C3   C4  C5  180.00   0.0  0
 MP4  CONST_08  CA   C1   C6  C5  180.00   0.0  0
 MP4  CONST_09  CH3  C4   C5  C6  180.00   0.0  0
 MP4  CONST_10  O10  C5   C4  C3  180.00   0.0  0
 MP4  CONST_11  CA   C1   C2  C3  180.00   0.0  0
 MP4  CONST_12  C1   C2   C3  O3  180.00   0.0  0
 MP4  CONST_13  CH3  C4   C3  C2  180.00   0.0  0
 MP4  CONST_14  O10  C5   C6  C1  180.00   0.0  0
 MP4  CONST_15  H6   C6   C5  C4  180.00   0.0  0
 MP4  CONST_16  H3   C2   C3  C4  180.00   0.0  0
 MP4  Var_01    HH3  CH3  C4  C5  124.43  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
 MP4  chir_01  CA  N  C1  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
 MP4  plan-1  C4   0.020
 MP4  plan-1  C5   0.020
 MP4  plan-1  C6   0.020
 MP4  plan-1  C3   0.020
 MP4  plan-1  O3   0.020
 MP4  plan-1  C2   0.020
 MP4  plan-1  C1   0.020
 MP4  plan-1  CA   0.020
 MP4  plan-1  CH3  0.020
 MP4  plan-1  O10  0.020
 MP4  plan-1  H6   0.020
 MP4  plan-1  H3   0.020
 MP4  plan-2  CA   0.020
 MP4  plan-2  C    0.020
 MP4  plan-2  O    0.020
 MP4  plan-2  OXT  0.020

