# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 21:03:58 2021
#   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  20  9  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.538  51.8967  -23.8087   -7.4848
 O7A  CBI   C  CH1   0  -0.238  51.0667  -22.2547   -9.1995
 O7A  CBJ   C  CH1   0   0.042  50.6672  -21.0771   -8.2943
 O7A  CBL   C  CH3   0  -0.667  49.2811  -21.2776   -7.7138
 O7A  CBM   C  C     0   0.542  52.4632  -22.0433   -9.7892
 O7A  NBH   N  NH1   0  -0.584  50.9327  -23.5325   -8.5327
 O7A  OBK   O  OH1   0  -0.680  50.6536  -19.8743   -9.0372
 O7A  HBG2  H  HCH3  0   0.245  51.7112  -24.8070   -7.0908
 O7A  HBG3  H  HCH3  0   0.203  52.9491  -23.7728   -7.7979
 O7A  HBG1  H  HCH3  0   0.231  51.7754  -23.1103   -6.6562
 O7A  HBI1  H  HCH1  0   0.285  50.3673  -22.2593  -10.0444
 O7A  HBJ1  H  HCH1  0   0.208  51.3824  -20.9986   -7.4652
 O7A  HBL1  H  HCH3  0   0.233  49.0017  -20.4219   -7.0985
 O7A  HBL2  H  HCH3  0   0.221  48.5347  -21.3916   -8.5028
 O7A  HBL3  H  HCH3  0   0.236  49.2478  -22.1676   -7.0895
 O7A  HBK1  H  HOH1  0   0.448  51.5666  -19.6195   -9.2038
 O7A  H2    H  HNH1  0   0.363  50.9298  -24.2822   -9.2093
 O7A  OXT   O  OH1   0  -0.589  52.8026  -23.0312  -10.6048
 O7A  HXT   H  HOH1  0   0.482  53.6991  -22.8925  -10.9461
 O7A  OBN   O  O     0  -0.445  53.1965  -21.1141   -9.5454

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  1.450  0.020  1.450
 O7A  CBI  NBH   single  1.447  0.020  1.447
 O7A  CBI  CBM   single  1.531  0.020  1.531
 O7A  CBI  CBJ   single  1.538  0.020  1.538
 O7A  CBJ  OBK   single  1.414  0.020  1.414
 O7A  CBJ  CBL   single  1.516  0.020  1.516
 O7A  CBM  OBN   double  1.209  0.020  1.209
 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   single  1.325  0.020  1.325
 O7A  OXT  HXT   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
 O7A  HBG1  CBG  HBG3  107.59  3.000
 O7A  HBG1  CBG  HBG2  107.05  3.000
 O7A  HBG3  CBG  HBG2  107.24  3.000
 O7A  HBG1  CBG  NBH   110.68  3.000
 O7A  HBG3  CBG  NBH   115.12  3.000
 O7A  HBG2  CBG  NBH   108.83  3.000
 O7A  HBI1  CBI  NBH   106.98  3.000
 O7A  HBI1  CBI  CBM   106.59  3.000
 O7A  NBH   CBI  CBM   112.57  3.000
 O7A  HBI1  CBI  CBJ   106.91  3.000
 O7A  CBM   CBI  CBJ   110.98  3.000
 O7A  NBH   CBI  CBJ   112.38  3.000
 O7A  HBJ1  CBJ  OBK   110.02  3.000
 O7A  HBJ1  CBJ  CBL   108.41  3.000
 O7A  OBK   CBJ  CBL   107.76  3.000
 O7A  HBJ1  CBJ  CBI   109.27  3.000
 O7A  CBL   CBJ  CBI   111.19  3.000
 O7A  OBK   CBJ  CBI   110.16  3.000
 O7A  HBL3  CBL  HBL2  107.96  3.000
 O7A  HBL3  CBL  HBL1  108.09  3.000
 O7A  HBL2  CBL  HBL1  108.33  3.000
 O7A  HBL3  CBL  CBJ   110.86  3.000
 O7A  HBL2  CBL  CBJ   111.23  3.000
 O7A  HBL1  CBL  CBJ   110.28  3.000
 O7A  OXT   CBM  OBN   122.81  3.000
 O7A  OXT   CBM  CBI   111.58  3.000
 O7A  OBN   CBM  CBI   125.59  3.000
 O7A  H2    NBH  CBI   110.30  3.000
 O7A  H2    NBH  CBG   110.16  3.000
 O7A  CBI   NBH  CBG   116.06  3.000
 O7A  HBK1  OBK  CBJ   107.88  3.000
 O7A  HXT   OXT  CBM   110.29  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  CONST_01  HXT   OXT  CBM  CBI   180.00   0.0  0
 O7A  Var_01    HBG2  CBG  NBH  CBI  -178.00  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  HXT  0.020
 O7A  plan-1  OBN  0.020

