# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 00:11:20 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  17  10  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.758   1.2235   1.6889   0.6933
 OV7  CA   C  CH1   0  -0.339   1.2566   0.5291  -0.1525
 OV7  CB1  C  C     0   0.566   2.5195  -0.3187  -0.0431
 OV7  SB2  S  S2    0   0.027  -0.1334  -0.5959   0.2013
 OV7  OG1  O  OH1   0  -0.584   3.6049   0.4134  -0.2291
 OV7  OG2  O  O     0  -0.427   2.5302  -1.4998   0.1884
 OV7  CG3  C  CH2   0  -0.669  -1.4616   0.5621  -0.1935
 OV7  CD   C  C     0   0.557  -2.7831  -0.0597   0.1593
 OV7  OE1  O  OH1   0  -0.586  -3.7910   0.7437  -0.1454
 OV7  OE2  O  O     0  -0.433  -2.9141  -1.1494   0.6549
 OV7  H1   H  HNH2  0   0.360   1.4844   1.4709   1.6458
 OV7  H2   H  HNH2  0   0.371   1.8383   2.4142   0.3491
 OV7  H4   H  HCH1  0   0.316   1.1786   0.8674  -1.1907
 OV7  H5   H  HOH1  0   0.489   4.3997  -0.1352  -0.1459
 OV7  H6   H  HCH2  0   0.315  -1.3251   1.4907   0.3650
 OV7  H7   H  HCH2  0   0.309  -1.4541   0.8212  -1.2553
 OV7  H8   H  HOH1  0   0.486  -4.6343   0.3255   0.0855

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   double  1.204  0.020  1.204
 OV7  CD   CG3  single  1.502  0.020  1.502
 OV7  CD   OE1  single  1.324  0.020  1.324
 OV7  CG3  SB2  single  1.806  0.020  1.806
 OV7  SB2  CA   single  1.823  0.020  1.823
 OV7  OG2  CB1  double  1.204  0.020  1.204
 OV7  CB1  CA   single  1.525  0.020  1.525
 OV7  CB1  OG1  single  1.322  0.020  1.322
 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  OG1  H5   single  0.850  0.020  0.980
 OV7  CG3  H6   single  0.970  0.020  1.090
 OV7  CG3  H7   single  0.970  0.020  1.090
 OV7  OE1  H8   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
 OV7  H2   N    H1   108.56  3.000
 OV7  H2   N    CA   111.39  3.000
 OV7  H1   N    CA   112.00  3.000
 OV7  H4   CA   SB2  108.69  3.000
 OV7  H4   CA   CB1  107.38  3.000
 OV7  SB2  CA   CB1  105.93  3.000
 OV7  H4   CA   N    107.90  3.000
 OV7  CB1  CA   N    115.21  3.000
 OV7  SB2  CA   N    111.51  3.000
 OV7  OG2  CB1  OG1  124.27  3.000
 OV7  OG1  CB1  CA   111.21  3.000
 OV7  OG2  CB1  CA   124.52  3.000
 OV7  CG3  SB2  CA    97.04  3.000
 OV7  H5   OG1  CB1  110.34  3.000
 OV7  H7   CG3  H6   107.12  3.000
 OV7  H7   CG3  CD   109.41  3.000
 OV7  H6   CG3  CD   109.99  3.000
 OV7  H7   CG3  SB2  111.06  3.000
 OV7  H6   CG3  SB2  109.97  3.000
 OV7  CD   CG3  SB2  109.28  3.000
 OV7  OE2  CD   OE1  124.11  3.000
 OV7  OE1  CD   CG3  111.36  3.000
 OV7  OE2  CD   CG3  124.53  3.000
 OV7  H8   OE1  CD   110.21  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  CONST_01  H5   OG1  CB1  CA    180.00   0.0  0
 OV7  CONST_02  H8   OE1  CD   CG3   180.00   0.0  0
 OV7  Var_01    CD   CG3  SB2  CA   -173.72  30.0  1
 OV7  Var_02    OE2  CD   CG3  SB2     1.52  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-1  H5   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
 OV7  plan-2  H8   0.020

