# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 03:59:23 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: N-methyl-L-allothreonine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H]([C@H](C)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
 O7A  O7A  'N-methyl-L-allothreonine '  L-peptide  19  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O7A
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
 O7A  CBG   C  CH3    0  -0.530  51.7351  -23.8422   -7.4471
 O7A  CBI   C  CH1    0  -0.276  51.0684  -22.2535   -9.1888
 O7A  CBJ   C  CH1    0   0.058  50.6982  -21.1261   -8.2053
 O7A  CBL   C  CH3    0  -0.666  49.3177  -21.3163   -7.6029
 O7A  CBM   C  C      0   0.444  52.4574  -22.0266   -9.8567
 O7A  NBH   N  NH1    0  -0.586  50.8956  -23.5695   -8.5996
 O7A  OBK   O  OH1    0  -0.712  50.7304  -19.8798   -8.8639
 O7A  HBG2  H  HCH3   0   0.225  51.6871  -24.9076   -7.2195
 O7A  HBG3  H  HCH3   0   0.194  52.7924  -23.5802   -7.5741
 O7A  HBG1  H  HCH3   0   0.214  51.3679  -23.3158   -6.5641
 O7A  HBI1  H  HCH1   0   0.229  50.3355  -22.1835  -10.0076
 O7A  HBJ1  H  HCH1   0   0.168  51.4292  -21.1303   -7.3784
 O7A  HBL2  H  HCH3   0   0.209  48.5587  -21.4121   -8.3827
 O7A  HBL3  H  HCH3   0   0.222  49.2726  -22.2084   -6.9806
 O7A  HBK1  H  HOH1   0   0.431  51.5491  -19.9487   -9.4127
 O7A  H2    H  HNH1   0   0.338  51.1142  -24.2507   -9.3138
 O7A  OXT   O  OC    -1  -0.571  53.1145  -23.0247  -10.1802
 O7A  OBN   O  O      0  -0.612  52.7917  -20.8271  -10.0670
 O7A  HBL1  H  HCH3   0   0.220  49.0545  -20.4613   -6.9774

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
 O7A  CBG  NBH   single  1.452  0.020  1.452
 O7A  CBI  NBH   single  1.452  0.020  1.452
 O7A  CBI  CBM   single  1.558  0.020  1.558
 O7A  CBI  CBJ   single  1.541  0.020  1.541
 O7A  CBJ  OBK   single  1.410  0.020  1.410
 O7A  CBJ  CBL   single  1.518  0.020  1.518
 O7A  CBM  OBN   deloc   1.263  0.020  1.263
 O7A  CBG  HBG2  single  0.970  0.020  1.090
 O7A  CBG  HBG3  single  0.970  0.020  1.090
 O7A  CBG  HBG1  single  0.970  0.020  1.090
 O7A  CBI  HBI1  single  0.970  0.020  1.090
 O7A  CBJ  HBJ1  single  0.970  0.020  1.090
 O7A  CBL  HBL1  single  0.970  0.020  1.090
 O7A  CBL  HBL2  single  0.970  0.020  1.090
 O7A  CBL  HBL3  single  0.970  0.020  1.090
 O7A  OBK  HBK1  single  0.850  0.020  0.980
 O7A  NBH  H2    single  0.890  0.020  1.040
 O7A  CBM  OXT   deloc   1.238  0.020  1.238

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
 O7A  HBG1  CBG  HBG3  107.63  3.000
 O7A  HBG1  CBG  HBG2  106.71  3.000
 O7A  HBG3  CBG  HBG2  107.46  3.000
 O7A  HBG1  CBG  NBH   110.92  3.000
 O7A  HBG3  CBG  NBH   114.88  3.000
 O7A  HBG2  CBG  NBH   108.89  3.000
 O7A  HBI1  CBI  NBH   106.27  3.000
 O7A  HBI1  CBI  CBM   105.39  3.000
 O7A  NBH   CBI  CBM   114.33  3.000
 O7A  HBI1  CBI  CBJ   105.55  3.000
 O7A  CBM   CBI  CBJ   112.41  3.000
 O7A  NBH   CBI  CBJ   112.05  3.000
 O7A  HBJ1  CBJ  OBK   109.77  3.000
 O7A  HBJ1  CBJ  CBL   107.73  3.000
 O7A  OBK   CBJ  CBL   108.47  3.000
 O7A  HBJ1  CBJ  CBI   108.44  3.000
 O7A  CBL   CBJ  CBI   112.33  3.000
 O7A  OBK   CBJ  CBI   110.06  3.000
 O7A  HBL3  CBL  HBL2  107.91  3.000
 O7A  HBL3  CBL  HBL1  107.71  3.000
 O7A  HBL2  CBL  HBL1  108.07  3.000
 O7A  HBL3  CBL  CBJ   111.54  3.000
 O7A  HBL2  CBL  CBJ   111.07  3.000
 O7A  HBL1  CBL  CBJ   110.40  3.000
 O7A  OXT   CBM  OBN   125.58  3.000
 O7A  OXT   CBM  CBI   117.89  3.000
 O7A  OBN   CBM  CBI   116.47  3.000
 O7A  H2    NBH  CBI   107.35  3.000
 O7A  H2    NBH  CBG   108.02  3.000
 O7A  CBI   NBH  CBG   115.06  3.000
 O7A  HBK1  OBK  CBJ   102.51  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
 O7A  Var_01  HBG2  CBG  NBH  CBI  -167.94  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
 O7A  chir_01  CBI  NBH  CBM  CBJ  positiv
 O7A  chir_02  CBJ  OBK  CBI  CBL  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
 O7A  plan-1  CBI  0.020
 O7A  plan-1  CBM  0.020
 O7A  plan-1  OXT  0.020
 O7A  plan-1  OBN  0.020

