# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:23:02 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: (Z)-2-aminoethenethiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N\C=C/S
#
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
 TEE  TEE  '(Z)-2-aminoethenethiol   '  ligand  9  4  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TEE
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
 TEE  N    N  NH2   0  -0.789  2.1201  -1.7101   0.3574
 TEE  CB   C  C1    0  -0.528  1.0136   0.3723  -0.1687
 TEE  CA   C  C1    0   0.054  2.0011  -0.3536   0.3835
 TEE  SG   S  S2    0  -0.244  1.1266   2.1285  -0.2492
 TEE  HN1  H  HNH2  0   0.383  1.3044  -2.2483   0.1125
 TEE  HN2  H  HNH2  0   0.391  2.6735  -2.1285   1.0851
 TEE  HB2  H  H     0   0.259  0.1755  -0.1054  -0.6641
 TEE  HA   H  H     0   0.267  2.8297   0.1548   0.8643
 TEE  HS   H  HSH1  0   0.206  0.2176   2.4716   0.6774

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
 TEE  N   CA   single  1.362  0.020  1.362
 TEE  N   HN1  single  0.890  0.020  1.040
 TEE  N   HN2  single  0.890  0.020  1.040
 TEE  CB  CA   double  1.344  0.020  1.344
 TEE  CB  SG   single  1.762  0.020  1.762
 TEE  CB  HB2  single  0.930  0.020  1.080
 TEE  CA  HA   single  0.930  0.020  1.080
 TEE  SG  HS   single  1.200  0.020  1.300

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
 TEE  HN2  N   HN1  113.54  3.000
 TEE  HN2  N   CA   116.66  3.000
 TEE  HN1  N   CA   117.78  3.000
 TEE  HB2  CB  SG   117.89  3.000
 TEE  HB2  CB  CA   121.17  3.000
 TEE  SG   CB  CA   120.66  3.000
 TEE  HA   CA  CB   119.36  3.000
 TEE  HA   CA  N    114.12  3.000
 TEE  CB   CA  N    126.45  3.000
 TEE  HS   SG  CB   100.35  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
 TEE  Var_01  SG   CB  CA  N   -171.02   0.0  2
 TEE  Var_02  HN1  N   CA  CB   -16.32  30.0  2

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
 TEE  plan-1  N    0.020
 TEE  plan-1  CB   0.020
 TEE  plan-1  CA   0.020
 TEE  plan-1  SG   0.020
 TEE  plan-1  HB2  0.020
 TEE  plan-1  HA   0.020

