# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 10:44:15 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: thiophen-3-ylmethylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]Cc1cscc1
#
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
 HVQ  HVQ  thiophen-3-ylmethylazanium  ligand  15  7  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HVQ
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
 HVQ  C2   C  CH2   0  -0.404   2.0050   0.1428   0.6353
 HVQ  C3   C  CR5   0   0.142   0.5524  -0.0270   0.3492
 HVQ  C5   C  CR15  0  -0.457  -1.3932  -1.1576  -0.1991
 HVQ  C7   C  CR15  0  -0.498  -0.3421   1.0031   0.3404
 HVQ  N1   N  NT3   1  -0.768   2.8018   0.1238  -0.6273
 HVQ  C4   C  CR15  0  -0.200  -0.0599  -1.2765   0.0374
 HVQ  S6   S  S2    0   0.239  -1.9175   0.4667  -0.0414
 HVQ  H11  H  HCH2  0   0.316   2.2158   1.0928   1.1185
 HVQ  H12  H  HCH2  0   0.316   2.3960  -0.6590   1.2578
 HVQ  H14  H  HCR5  0   0.303  -2.0958  -1.9371  -0.4492
 HVQ  H15  H  HCR5  0   0.308  -0.1486   2.0458   0.5437
 HVQ  H8   H  HNT3  0   0.472   2.6878  -0.7487  -1.1426
 HVQ  H9   H  HNT3  0   0.473   2.5343   0.8823  -1.2538
 HVQ  H10  H  HNT3  0   0.480   3.7987   0.2276  -0.4372
 HVQ  H13  H  HCR5  0   0.277   0.4708  -2.2184   0.0008

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
 HVQ  N1  C2   single    1.493  0.020  1.493
 HVQ  C2  C3   single    1.490  0.020  1.490
 HVQ  C3  C4   aromatic  1.426  0.020  1.426
 HVQ  C3  C7   aromatic  1.364  0.020  1.364
 HVQ  C4  C5   aromatic  1.359  0.020  1.359
 HVQ  C7  S6   aromatic  1.707  0.020  1.707
 HVQ  C5  S6   aromatic  1.714  0.020  1.714
 HVQ  C2  H11  single    0.970  0.020  1.090
 HVQ  C2  H12  single    0.970  0.020  1.090
 HVQ  C5  H14  single    0.930  0.020  1.080
 HVQ  C7  H15  single    0.930  0.020  1.080
 HVQ  N1  H8   single    0.890  0.020  1.040
 HVQ  N1  H9   single    0.890  0.020  1.040
 HVQ  N1  H10  single    0.890  0.020  1.040
 HVQ  C4  H13  single    0.930  0.020  1.080

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
 HVQ  H12  C2  H11  108.67  3.000
 HVQ  H12  C2  N1   106.42  3.000
 HVQ  H11  C2  N1   106.48  3.000
 HVQ  H12  C2  C3   112.10  3.000
 HVQ  H11  C2  C3   111.97  3.000
 HVQ  N1   C2  C3   110.88  3.000
 HVQ  C4   C3  C7   112.25  3.000
 HVQ  C7   C3  C2   123.67  3.000
 HVQ  C4   C3  C2   124.08  3.000
 HVQ  H14  C5  S6   120.46  3.000
 HVQ  H14  C5  C4   128.02  3.000
 HVQ  S6   C5  C4   111.53  3.000
 HVQ  H15  C7  S6   120.72  3.000
 HVQ  H15  C7  C3   127.62  3.000
 HVQ  S6   C7  C3   111.67  3.000
 HVQ  H10  N1  H9   107.16  3.000
 HVQ  H10  N1  H8   106.89  3.000
 HVQ  H9   N1  H8   107.26  3.000
 HVQ  H10  N1  C2   111.27  3.000
 HVQ  H9   N1  C2   111.73  3.000
 HVQ  H8   N1  C2   112.24  3.000
 HVQ  H13  C4  C5   123.47  3.000
 HVQ  H13  C4  C3   124.04  3.000
 HVQ  C5   C4  C3   112.49  3.000
 HVQ  C7   S6  C5    92.07  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
 HVQ  CONST_01  S6   C5  C4  C3     0.00   0.0  0
 HVQ  CONST_02  C5   S6  C7  C3     0.00   0.0  0
 HVQ  CONST_03  C7   C3  C4  C5     0.00   0.0  0
 HVQ  CONST_04  C4   C5  S6  C7     0.00   0.0  0
 HVQ  CONST_05  S6   C7  C3  C4     0.00   0.0  0
 HVQ  CONST_06  C5   C4  C3  C2   180.00   0.0  0
 HVQ  CONST_07  S6   C7  C3  C2   180.00   0.0  0
 HVQ  CONST_08  H14  C5  C4  C3   180.00   0.0  0
 HVQ  CONST_09  H15  C7  S6  C5   180.00   0.0  0
 HVQ  CONST_10  H13  C4  C3  C7   180.00   0.0  0
 HVQ  Var_01    N1   C2  C3  C7  -101.60  30.0  2
 HVQ  Var_02    H8   N1  C2  C3   -59.54  30.0  3

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
 HVQ  plan-1  C2   0.020
 HVQ  plan-1  C3   0.020
 HVQ  plan-1  C5   0.020
 HVQ  plan-1  C7   0.020
 HVQ  plan-1  C4   0.020
 HVQ  plan-1  S6   0.020
 HVQ  plan-1  H14  0.020
 HVQ  plan-1  H15  0.020
 HVQ  plan-1  H13  0.020

