# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 18:11:19 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-methyl-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](N)(CC(O)=O)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
 0A0  0A0  '2-methyl-L-aspartic acid '  L-peptide  17  10  .  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_0A0
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
 0A0  N     N  NH2    0  -0.814  24.1008   8.1126  -14.1049
 0A0  CA    C  CT     0  -0.033  23.4170   9.3744  -13.8160
 0A0  C     C  C      0   0.409  24.0336  10.6057  -14.5448
 0A0  O     O  O      0  -0.620  23.7262  11.7356  -14.1079
 0A0  CB    C  CH2    0  -0.541  23.3767   9.5772  -12.3036
 0A0  CG    C  C      0   0.407  24.7209   9.7277  -11.5659
 0A0  OD1   O  O      0  -0.601  25.7799   9.6850  -12.2307
 0A0  OD2   O  OC    -1  -0.623  24.6411   9.8793  -10.3289
 0A0  OXT   O  OC    -1  -0.617  24.7248  10.3756  -15.5605
 0A0  CM    C  CH3    0  -0.640  21.9789   9.2475  -14.3349
 0A0  HN1   H  HNH2   0   0.311  24.2673   8.0856  -15.1048
 0A0  HN2   H  HNH2   0   0.324  25.0263   8.1971  -13.6983
 0A0  HBC1  H  HCH2   0   0.211  22.7740  10.4605  -12.0793
 0A0  HBC2  H  HCH2   0   0.201  22.8378   8.7366  -11.8484
 0A0  HMC1  H  HCH3   0   0.207  21.4774   8.3908  -13.8786
 0A0  HMC2  H  HCH3   0   0.208  21.3925  10.1397  -14.1125
 0A0  HMC3  H  HCH3   0   0.210  21.9621   9.1017  -15.4186

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
 0A0  N   CA    single  1.458  0.019  1.458
 0A0  N   HN1   single  0.890  0.020  1.040
 0A0  N   HN2   single  0.890  0.020  1.040
 0A0  CA  C     single  1.525  0.021  1.525
 0A0  CA  CB    single  1.530  0.020  1.530
 0A0  CA  CM    single  1.534  0.020  1.534
 0A0  C   O     deloc   1.231  0.020  1.231
 0A0  C   OXT   deloc   1.250  0.020  1.250
 0A0  CB  CG    single  1.541  0.020  1.541
 0A0  CB  HBC1  single  0.970  0.020  1.090
 0A0  CB  HBC2  single  0.970  0.020  1.090
 0A0  CG  OD1   deloc   1.251  0.020  1.251
 0A0  CG  OD2   deloc   1.249  0.020  1.249
 0A0  CM  HMC1  single  0.970  0.020  1.090
 0A0  CM  HMC2  single  0.970  0.020  1.090
 0A0  CM  HMC3  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
 0A0  HN2   N   HN1   104.33  3.000
 0A0  HN2   N   CA    105.98  3.000
 0A0  HN1   N   CA    107.11  3.000
 0A0  CM    CA  CB    108.75  3.000
 0A0  CM    CA  C     106.15  3.000
 0A0  CB    CA  C     110.10  1.900
 0A0  CM    CA  N     107.44  3.000
 0A0  CB    CA  N     110.50  1.700
 0A0  C     CA  N     111.00  2.800
 0A0  OXT   C   O     125.91  3.000
 0A0  OXT   C   CA    116.97  3.000
 0A0  O     C   CA    120.80  1.700
 0A0  HBC2  CB  HBC1  105.26  3.000
 0A0  HBC2  CB  CG    107.74  3.000
 0A0  HBC1  CB  CG    107.70  3.000
 0A0  HBC2  CB  CA    108.79  3.000
 0A0  HBC1  CB  CA    108.99  3.000
 0A0  CG    CB  CA    117.67  3.000
 0A0  OD2   CG  OD1   125.77  3.000
 0A0  OD2   CG  CB    115.49  3.000
 0A0  OD1   CG  CB    118.74  3.000
 0A0  HMC3  CM  HMC2  107.63  3.000
 0A0  HMC3  CM  HMC1  107.59  3.000
 0A0  HMC2  CM  HMC1  108.03  3.000
 0A0  HMC3  CM  CA    111.14  3.000
 0A0  HMC2  CM  CA    111.55  3.000
 0A0  HMC1  CM  CA    110.73  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
 0A0  Var_01  OD1  CG  CB  CA  0.36  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
 0A0  chir_01  CA  C  CB  CM  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
 0A0  plan-1  CA   0.020
 0A0  plan-1  C    0.020
 0A0  plan-1  O    0.020
 0A0  plan-1  OXT  0.020
 0A0  plan-2  CB   0.020
 0A0  plan-2  CG   0.020
 0A0  plan-2  OD1  0.020
 0A0  plan-2  OD2  0.020

