# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:09:51 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: {[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSCC(O)=O)C(N)=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
 48V  48V  '{[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid'  peptide  21  11  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_48V
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
 48V  O10  O  O     0  -0.432  -3.6247   0.9651   0.3105
 48V  N01  N  NH2   0  -0.769   1.9413   1.8105  -0.0703
 48V  C02  C  CH1   0  -0.212   1.9282   0.4182   0.3040
 48V  C03  C  C     0   0.494   3.1956  -0.3518  -0.0922
 48V  O04  O  O     0  -0.484   3.8697  -0.0234  -1.0570
 48V  N05  N  NH2   0  -0.794   3.4708  -1.4141   0.6749
 48V  C06  C  CH2   0  -0.546   0.7340  -0.2804  -0.3415
 48V  S07  S  S2    0   0.014  -0.7729   0.6645   0.0277
 48V  C08  C  CH2   0  -0.679  -1.9618  -0.6675  -0.2637
 48V  C09  C  C     0   0.560  -3.3573  -0.1562  -0.0369
 48V  O1   O  OH1   0  -0.587  -4.2604  -1.0979  -0.2676
 48V  H2   H  HNH2  0   0.345   2.1600   1.9023  -1.0554
 48V  H4   H  HCH1  0   0.267   1.8048   0.3611   1.3894
 48V  H5   H  HNH2  0   0.402   4.2544  -2.0115   0.4660
 48V  H6   H  HNH2  0   0.409   2.9158  -1.6472   1.4805
 48V  H7   H  HCH2  0   0.273   0.8688  -0.3527  -1.4238
 48V  H8   H  HCH2  0   0.279   0.6271  -1.2929   0.0503
 48V  H9   H  HCH2  0   0.309  -1.8791  -1.0492  -1.2844
 48V  H10  H  HCH2  0   0.309  -1.7735  -1.5098   0.4074
 48V  H11  H  HOH1  0   0.486  -5.1528  -0.7506  -0.1181
 48V  H1   H  HNH2  0   0.358   2.6733   2.2997   0.4288

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
 48V  N05  C03  single  1.339  0.020  1.339
 48V  C03  O04  double  1.222  0.020  1.222
 48V  C03  C02  single  1.535  0.020  1.535
 48V  N01  C02  single  1.442  0.020  1.442
 48V  C02  C06  single  1.527  0.020  1.527
 48V  C06  S07  single  1.817  0.020  1.817
 48V  S07  C08  single  1.809  0.020  1.809
 48V  O10  C09  double  1.204  0.020  1.204
 48V  C08  C09  single  1.503  0.020  1.503
 48V  C09  O1   single  1.325  0.020  1.325
 48V  N01  H1   single  0.890  0.020  1.040
 48V  N01  H2   single  0.890  0.020  1.040
 48V  C02  H4   single  0.970  0.020  1.090
 48V  N05  H5   single  0.860  0.020  1.020
 48V  N05  H6   single  0.860  0.020  1.020
 48V  C06  H7   single  0.970  0.020  1.090
 48V  C06  H8   single  0.970  0.020  1.090
 48V  C08  H9   single  0.970  0.020  1.090
 48V  C08  H10  single  0.970  0.020  1.090
 48V  O1   H11  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
 48V  H2   N01  H1   106.24  3.000
 48V  H2   N01  C02  109.99  3.000
 48V  H1   N01  C02  110.20  3.000
 48V  H4   C02  C06  107.91  3.000
 48V  H4   C02  C03  108.85  3.000
 48V  C06  C02  C03  107.89  3.000
 48V  H4   C02  N01  108.00  3.000
 48V  C06  C02  N01  109.83  3.000
 48V  C03  C02  N01  114.20  3.000
 48V  N05  C03  O04  123.52  3.000
 48V  O04  C03  C02  121.63  3.000
 48V  N05  C03  C02  114.83  3.000
 48V  H6   N05  H5   117.27  3.000
 48V  H6   N05  C03  121.96  3.000
 48V  H5   N05  C03  120.77  3.000
 48V  H8   C06  H7   107.84  3.000
 48V  H8   C06  S07  109.17  3.000
 48V  H7   C06  S07  109.75  3.000
 48V  H8   C06  C02  110.46  3.000
 48V  H7   C06  C02  110.64  3.000
 48V  S07  C06  C02  108.96  3.000
 48V  C08  S07  C06   97.44  3.000
 48V  H10  C08  H9   106.93  3.000
 48V  H10  C08  C09  109.22  3.000
 48V  H9   C08  C09  109.26  3.000
 48V  H10  C08  S07  110.81  3.000
 48V  H9   C08  S07  110.98  3.000
 48V  C09  C08  S07  109.59  3.000
 48V  O1   C09  C08  111.39  3.000
 48V  O1   C09  O10  124.11  3.000
 48V  C08  C09  O10  124.50  3.000
 48V  H11  O1   C09  110.24  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
 48V  CONST_01  H5   N05  C03  C02   180.00   0.0  0
 48V  CONST_02  H6   N05  C03  C02     0.00   0.0  0
 48V  CONST_03  H11  O1   C09  O10     0.00   0.0  0
 48V  Var_01    S07  C08  C09  O10    -1.30  30.0  1
 48V  Var_02    C09  C08  S07  C06  -179.49  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
 48V  chir_01  C02  C03  N01  C06  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
 48V  plan-1  C02  0.020
 48V  plan-1  C03  0.020
 48V  plan-1  O04  0.020
 48V  plan-1  N05  0.020
 48V  plan-1  H5   0.020
 48V  plan-1  H6   0.020
 48V  plan-2  O10  0.020
 48V  plan-2  C08  0.020
 48V  plan-2  C09  0.020
 48V  plan-2  O1   0.020
 48V  plan-2  H11  0.020

