# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:49:07 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: (2S)-2-amino-2-methylhept-6-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](N)(CCCC=C)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
 MH8  MH8  '(2S)-2-amino-2-methylhept-6-enoic acid'  L-peptide  25  11  .  2016-04-26  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MH8
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
 MH8  N     N  NH2    0  -0.799  92.3434  85.9697   8.1019
 MH8  CA    C  CT     0  -0.028  91.5256  86.6361   7.0836
 MH8  CB1   C  CH3    0  -0.635  90.7790  85.5528   6.3144
 MH8  CB2   C  CH2    0  -0.408  90.5228  87.6078   7.7406
 MH8  CG    C  CH2    0  -0.445  89.6482  88.4327   6.8024
 MH8  CD    C  CH2    0  -0.485  88.6511  89.3214   7.5530
 MH8  CE    C  C1     0  -0.148  87.6193  88.5418   8.3046
 MH8  CZ    C  C2     0  -0.537  87.4038  88.6133   9.6136
 MH8  C     C  C      0   0.427  92.4875  87.4530   6.1746
 MH8  O     O  O      0  -0.597  92.3256  87.3843   4.9411
 MH8  OXT   O  OC    -1  -0.612  93.3400  88.1437   6.7729
 MH8  HN1   H  HNH2   0   0.325  92.9195  86.6713   8.5515
 MH8  HA2   H  HNH2   0   0.321  91.7359  85.6002   8.8259
 MH8  HB11  H  HCH3   0   0.213  90.1508  85.9625   5.5262
 MH8  HB12  H  HCH3   0   0.212  91.4740  84.8493   5.8542
 MH8  HB13  H  HCH3   0   0.198  90.1320  84.9859   6.9901
 MH8  HB21  H  HCH2   0   0.204  89.8777  87.0211   8.4059
 MH8  HB22  H  HCH2   0   0.205  91.0792  88.2941   8.3890
 MH8  HG1   H  HCH2   0   0.225  90.2726  89.0714   6.1732
 MH8  HG2   H  HCH2   0   0.215  89.0972  87.7776   6.1214
 MH8  HD1   H  HCH2   0   0.223  89.1853  89.9852   8.2393
 MH8  HD2   H  HCH2   0   0.237  88.1449  89.9652   6.8259
 MH8  HE    H  H      0   0.233  87.0105  87.8658   7.7081
 MH8  HZ1   H  H      0   0.230  86.6368  88.0227  10.0980
 MH8  HZ2   H  H      0   0.226  87.9884  89.2681  10.2500

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
 MH8  N    CA    single  1.458  0.019  1.458
 MH8  CA   CB1   single  1.524  0.020  1.524
 MH8  CA   CB2   single  1.543  0.020  1.543
 MH8  CA   C     single  1.525  0.021  1.525
 MH8  CB2  CG    single  1.525  0.020  1.525
 MH8  CG   CD    single  1.532  0.020  1.532
 MH8  CD   CE    single  1.496  0.020  1.496
 MH8  CE   CZ    double  1.329  0.020  1.329
 MH8  C    O     deloc   1.231  0.020  1.231
 MH8  C    OXT   deloc   1.250  0.020  1.250
 MH8  N    HN1   single  0.890  0.020  1.040
 MH8  N    HA2   single  0.890  0.020  1.040
 MH8  CB1  HB11  single  0.970  0.020  1.090
 MH8  CB1  HB12  single  0.970  0.020  1.090
 MH8  CB1  HB13  single  0.970  0.020  1.090
 MH8  CB2  HB21  single  0.970  0.020  1.090
 MH8  CB2  HB22  single  0.970  0.020  1.090
 MH8  CG   HG1   single  0.970  0.020  1.090
 MH8  CG   HG2   single  0.970  0.020  1.090
 MH8  CD   HD1   single  0.970  0.020  1.090
 MH8  CD   HD2   single  0.970  0.020  1.090
 MH8  CE   HE    single  0.930  0.020  1.080
 MH8  CZ   HZ1   single  0.930  0.020  1.080
 MH8  CZ   HZ2   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
 MH8  HA2   N    HN1   106.02  3.000
 MH8  HA2   N    CA    109.09  3.000
 MH8  HN1   N    CA    108.10  3.000
 MH8  C     CA   CB2   108.66  3.000
 MH8  C     CA   CB1   112.42  3.000
 MH8  CB2   CA   CB1   110.13  3.000
 MH8  C     CA   N     111.00  2.800
 MH8  CB2   CA   N     110.67  3.000
 MH8  CB1   CA   N     107.50  3.000
 MH8  HB13  CB1  HB12  107.65  3.000
 MH8  HB13  CB1  HB11  107.53  3.000
 MH8  HB12  CB1  HB11  107.77  3.000
 MH8  HB13  CB1  CA    110.27  3.000
 MH8  HB12  CB1  CA    111.05  3.000
 MH8  HB11  CB1  CA    112.38  3.000
 MH8  HB22  CB2  HB21  105.94  3.000
 MH8  HB22  CB2  CG    108.45  3.000
 MH8  HB21  CB2  CG    108.97  3.000
 MH8  HB22  CB2  CA    108.44  3.000
 MH8  HB21  CB2  CA    107.67  3.000
 MH8  CG    CB2  CA    116.83  3.000
 MH8  HG2   CG   HG1   106.22  3.000
 MH8  HG2   CG   CD    108.94  3.000
 MH8  HG1   CG   CD    108.36  3.000
 MH8  HG2   CG   CB2   110.37  3.000
 MH8  HG1   CG   CB2   110.04  3.000
 MH8  CD    CG   CB2   112.68  3.000
 MH8  HD2   CD   HD1   106.59  3.000
 MH8  HD2   CD   CE    108.73  3.000
 MH8  HD1   CD   CE    109.75  3.000
 MH8  HD2   CD   CG    108.45  3.000
 MH8  HD1   CD   CG    109.97  3.000
 MH8  CE    CD   CG    113.12  3.000
 MH8  HE    CE   CZ    118.88  3.000
 MH8  HE    CE   CD    115.75  3.000
 MH8  CZ    CE   CD    125.37  3.000
 MH8  HZ2   CZ   HZ1   116.67  3.000
 MH8  HZ2   CZ   CE    121.56  3.000
 MH8  HZ1   CZ   CE    121.77  3.000
 MH8  OXT   C    O     126.37  3.000
 MH8  OXT   C    CA    120.80  1.700
 MH8  O     C    CA    120.80  1.700

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
 MH8  Var_01  CD   CG  CB2  CA   177.69  30.0  3
 MH8  Var_02  CE   CD  CG   CB2  -65.87  30.0  3
 MH8  Var_03  CZ   CE  CD   CG   121.53  30.0  3
 MH8  Var_04  HZ1  CZ  CE   CD   179.81   0.0  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
 MH8  chir_01  CA  CB1  CB2  C  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
 MH8  plan-1  CA   0.020
 MH8  plan-1  C    0.020
 MH8  plan-1  O    0.020
 MH8  plan-1  OXT  0.020
 MH8  plan-2  CD   0.020
 MH8  plan-2  CE   0.020
 MH8  plan-2  CZ   0.020
 MH8  plan-2  HE   0.020
 MH8  plan-2  HZ1  0.020
 MH8  plan-2  HZ2  0.020

