# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:30:11 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (2R)-amino[(carboxymethyl)sulfanyl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](SCC(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
 OV7  OV7  '(2R)-amino[(carboxymethyl)sulfanyl]acetic acid'  D-peptide  15  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OV7
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
 OV7  N    N  NH2    0  -0.764   1.2689   1.7779   0.4687
 OV7  CA   C  CH1    0  -0.342   1.2833   0.5288  -0.2676
 OV7  CB1  C  C      0   0.415   2.5759  -0.3178  -0.1154
 OV7  SB2  S  S2     0  -0.051  -0.1305  -0.5174   0.1904
 OV7  OG1  O  OC    -1  -0.606   3.6222   0.3244   0.0910
 OV7  OG2  O  O      0  -0.602   2.4615  -1.5507  -0.2435
 OV7  CG3  C  CH2    0  -0.669  -1.4969   0.6235  -0.1300
 OV7  CD   C  C      0   0.421  -2.8500  -0.0504   0.1548
 OV7  OE1  O  OC    -1  -0.621  -3.8567   0.6384  -0.1001
 OV7  OE2  O  O      0  -0.602  -2.8268  -1.2060   0.6172
 OV7  H1   H  HNH2   0   0.329   1.3803   1.5728   1.4556
 OV7  H2   H  HNH2   0   0.338   2.1017   2.2952   0.2099
 OV7  H4   H  HCH1   0   0.252   1.1839   0.7815  -1.3317
 OV7  H6   H  HCH2   0   0.256  -1.3939   1.5179   0.4873
 OV7  H7   H  HCH2   0   0.246  -1.4637   0.9623  -1.1699

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
 OV7  OE2  CD   deloc   1.245  0.020  1.245
 OV7  CD   CG3  single  1.538  0.020  1.538
 OV7  CD   OE1  deloc   1.246  0.020  1.246
 OV7  CG3  SB2  single  1.809  0.020  1.809
 OV7  SB2  CA   single  1.817  0.020  1.817
 OV7  OG2  CB1  deloc   1.245  0.020  1.245
 OV7  CB1  CA   single  1.553  0.020  1.553
 OV7  CB1  OG1  deloc   1.245  0.020  1.245
 OV7  CA   N    single  1.458  0.019  1.458
 OV7  N    H1   single  0.890  0.020  1.040
 OV7  N    H2   single  0.890  0.020  1.040
 OV7  CA   H4   single  0.970  0.020  1.090
 OV7  CG3  H6   single  0.970  0.020  1.090
 OV7  CG3  H7   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
 OV7  H2   N    H1   105.15  3.000
 OV7  H2   N    CA   107.56  3.000
 OV7  H1   N    CA   108.60  3.000
 OV7  H4   CA   SB2  107.83  3.000
 OV7  H4   CA   CB1  107.21  3.000
 OV7  SB2  CA   CB1  108.00  3.000
 OV7  H4   CA   N    107.04  3.000
 OV7  CB1  CA   N    115.35  3.000
 OV7  SB2  CA   N    111.11  3.000
 OV7  OG2  CB1  OG1  127.25  3.000
 OV7  OG1  CB1  CA   115.77  3.000
 OV7  OG2  CB1  CA   116.96  3.000
 OV7  CG3  SB2  CA   100.36  3.000
 OV7  H7   CG3  H6   106.31  3.000
 OV7  H7   CG3  CD   109.78  3.000
 OV7  H6   CG3  CD   109.71  3.000
 OV7  H7   CG3  SB2  109.92  3.000
 OV7  H6   CG3  SB2  110.20  3.000
 OV7  CD   CG3  SB2  110.82  3.000
 OV7  OE2  CD   OE1  127.17  3.000
 OV7  OE1  CD   CG3  115.50  3.000
 OV7  OE2  CD   CG3  117.33  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
 OV7  Var_01  CD   CG3  SB2  CA   178.60  30.0  1
 OV7  Var_02  OE2  CD   CG3  SB2    3.82  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
 OV7  chir_01  CA  SB2  CB1  N  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
 OV7  plan-1  CA   0.020
 OV7  plan-1  CB1  0.020
 OV7  plan-1  OG1  0.020
 OV7  plan-1  OG2  0.020
 OV7  plan-2  CG3  0.020
 OV7  plan-2  CD   0.020
 OV7  plan-2  OE1  0.020
 OV7  plan-2  OE2  0.020

