# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 19:06:36 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-[(2-aminoethyl)disulfanyl]-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCSSC[C@H](N)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
 0QL  0QL  3-[(2-aminoethyl)disulfanyl]-L-alanine  L-peptide  22  11  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0QL
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
 0QL  N    N  NH2    0  -0.780   7.0212  -3.1790  37.4882
 0QL  CA   C  CH1    0  -0.184   8.2512  -3.5422  38.1698
 0QL  CB   C  CH2    0  -0.562   9.3312  -2.4976  37.8962
 0QL  SG   S  S2     0  -0.145   9.7893  -2.5340  36.1263
 0QL  SD   S  S2     0  -0.012  10.7283  -0.7331  35.8338
 0QL  C1   C  CH2    0  -0.534   9.3961   0.3146  35.1729
 0QL  C2   C  CH2    0  -0.242   8.2403   0.5265  36.1358
 0QL  N3   N  NH2    0  -0.767   7.2538   1.4022  35.5257
 0QL  C    C  C      0   0.399   8.1338  -3.7087  39.7170
 0QL  O    O  O      0  -0.749   7.1197  -3.2279  40.2560
 0QL  OXT  O  OC    -1  -0.497   9.0846  -4.2909  40.2729
 0QL  H1   H  HNH2   0   0.330   6.4288  -3.9976  37.4256
 0QL  H2   H  HNH2   0   0.339   6.5170  -2.5446  38.0983
 0QL  H4   H  HCH1   0   0.270   8.5950  -4.5021  37.7685
 0QL  H5   H  HCH2   0   0.314  10.2218  -2.6984  38.4884
 0QL  H6   H  HCH2   0   0.208   8.9661  -1.4988  38.1410
 0QL  H7   H  HCH2   0   0.216   9.8934   1.2638  34.9511
 0QL  H8   H  HCH2   0   0.317   9.0423  -0.1018  34.2292
 0QL  H9   H  HCH2   0   0.151   7.7637  -0.4365  36.3330
 0QL  H10  H  HCH2   0   0.260   8.6350   0.8893  37.0947
 0QL  H11  H  HNH2   0   0.322   6.4189   1.4210  36.0967
 0QL  H12  H  HNH2   0   0.346   7.6028   2.3523  35.5125

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
 0QL  C1  SD   single  1.819  0.020  1.819
 0QL  C1  C2   single  1.519  0.020  1.519
 0QL  SD  SG   single  2.052  0.020  2.052
 0QL  N3  C2   single  1.453  0.020  1.453
 0QL  SG  CB   single  1.829  0.020  1.829
 0QL  N   CA   single  1.458  0.019  1.458
 0QL  CA  CB   single  1.530  0.020  1.530
 0QL  CA  C    single  1.525  0.021  1.525
 0QL  C   O    deloc   1.231  0.020  1.231
 0QL  C   OXT  deloc   1.246  0.020  1.246
 0QL  N   H1   single  0.890  0.020  1.040
 0QL  N   H2   single  0.890  0.020  1.040
 0QL  CA  H4   single  0.970  0.020  1.090
 0QL  CB  H5   single  0.970  0.020  1.090
 0QL  CB  H6   single  0.970  0.020  1.090
 0QL  C1  H7   single  0.970  0.020  1.090
 0QL  C1  H8   single  0.970  0.020  1.090
 0QL  C2  H9   single  0.970  0.020  1.090
 0QL  C2  H10  single  0.970  0.020  1.090
 0QL  N3  H11  single  0.890  0.020  1.040
 0QL  N3  H12  single  0.890  0.020  1.040

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
 0QL  H2   N   H1   104.60  3.000
 0QL  H2   N   CA   107.16  3.000
 0QL  H1   N   CA   108.81  3.000
 0QL  H4   CA  C    107.06  3.000
 0QL  H4   CA  CB   108.16  3.000
 0QL  C    CA  CB   110.10  1.900
 0QL  H4   CA  N    108.23  3.000
 0QL  C    CA  N    111.00  2.800
 0QL  CB   CA  N    110.50  1.700
 0QL  H6   CB  H5   108.70  3.000
 0QL  H6   CB  SG   108.61  3.000
 0QL  H5   CB  SG   108.54  3.000
 0QL  H6   CB  CA   110.45  3.000
 0QL  H5   CB  CA   110.80  3.000
 0QL  SG   CB  CA   109.69  3.000
 0QL  SD   SG  CB   103.60  3.000
 0QL  C1   SD  SG   102.83  3.000
 0QL  H8   C1  H7   107.66  3.000
 0QL  H8   C1  C2   110.79  3.000
 0QL  H7   C1  C2   110.68  3.000
 0QL  H8   C1  SD   109.40  3.000
 0QL  H7   C1  SD   103.91  3.000
 0QL  C2   C1  SD   114.03  3.000
 0QL  H10  C2  H9   106.87  3.000
 0QL  H10  C2  N3   114.29  3.000
 0QL  H9   C2  N3   108.10  3.000
 0QL  H10  C2  C1   109.03  3.000
 0QL  H9   C2  C1   108.87  3.000
 0QL  N3   C2  C1   109.54  3.000
 0QL  H12  N3  H11  105.93  3.000
 0QL  H12  N3  C2   109.69  3.000
 0QL  H11  N3  C2   109.54  3.000
 0QL  OXT  C   O    127.51  3.000
 0QL  OXT  C   CA   115.78  3.000
 0QL  O    C   CA   120.80  1.700

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
 0QL  Var_01  C2   C1  SD  SG   62.84  30.0  1
 0QL  Var_02  N3   C2  C1  SD  178.47  30.0  3
 0QL  Var_03  H5   CB  SG  SD  -76.84  30.0  3
 0QL  Var_04  H11  N3  C2  C1  170.65  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
 0QL  chir_01  CA  N  CB  C  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
 0QL  plan-1  CA   0.020
 0QL  plan-1  C    0.020
 0QL  plan-1  O    0.020
 0QL  plan-1  OXT  0.020

