# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 09:50:49 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(cc1)c2csnn2
#
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
 2QC  2QC  1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine  ligand  22  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2QC
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
 2QC  CAE  C  CR16  0  -0.271  -0.6354  -1.2305  -0.4290
 2QC  CAF  C  CR16  0  -0.281  -2.0179  -1.2887  -0.4564
 2QC  CAK  C  CR6   0   0.070  -2.7964  -0.1717  -0.1589
 2QC  CAL  C  CH2   0  -0.328  -4.2998  -0.2662  -0.2298
 2QC  NAM  N  NH2   0  -0.797  -4.9637   0.7990   0.4964
 2QC  CAJ  C  CR16  0  -0.278  -2.1436   1.0090   0.1807
 2QC  CAI  C  CR16  0  -0.307  -0.7591   1.0722   0.2176
 2QC  CAD  C  CR6   0   0.060   0.0167  -0.0431  -0.0915
 2QC  CAC  C  CR5   0   0.335   1.4805   0.0209  -0.0613
 2QC  NAB  N  N     0  -0.248   2.2161  -1.1279  -0.0873
 2QC  NAA  N  N     0  -0.325   3.4703  -0.9674  -0.0605
 2QC  SAG  S  S2    0   0.442   3.8813   0.6590   0.0002
 2QC  CAH  C  CR15  0  -0.581   2.2698   1.1407  -0.0142
 2QC  H1   H  HCR6  0   0.256  -0.0609  -2.1146  -0.6715
 2QC  H2   H  HCR6  0   0.251  -2.5006  -2.2236  -0.7175
 2QC  H3   H  HCH2  0   0.247  -4.5977  -0.1922  -1.2803
 2QC  H4   H  HCH2  0   0.218  -4.5957  -1.2748   0.0900
 2QC  H5   H  HNH2  0   0.358  -5.9560   0.7635   0.3047
 2QC  H6   H  HNH2  0   0.346  -4.8653   0.6474   1.4924
 2QC  H8   H  HCR6  0   0.254  -2.7241   1.8870   0.4300
 2QC  H9   H  HCR6  0   0.252  -0.2877   2.0037   0.5058
 2QC  H11  H  HCR5  0   0.327   1.9682   2.1760   0.0028

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
 2QC  CAE  CAF  aromatic  1.384  0.020  1.384
 2QC  CAE  CAD  aromatic  1.396  0.020  1.396
 2QC  CAF  CAK  aromatic  1.394  0.020  1.394
 2QC  CAK  CAL  single    1.508  0.020  1.508
 2QC  CAK  CAJ  aromatic  1.391  0.020  1.391
 2QC  CAL  NAM  single    1.450  0.020  1.450
 2QC  CAJ  CAI  aromatic  1.386  0.020  1.386
 2QC  CAI  CAD  aromatic  1.393  0.020  1.393
 2QC  CAD  CAC  single    1.465  0.020  1.465
 2QC  CAC  NAB  aromatic  1.364  0.020  1.364
 2QC  CAC  CAH  aromatic  1.371  0.020  1.371
 2QC  NAB  NAA  aromatic  1.265  0.020  1.265
 2QC  NAA  SAG  aromatic  1.679  0.020  1.679
 2QC  SAG  CAH  aromatic  1.682  0.020  1.682
 2QC  CAE  H1   single    0.930  0.020  1.080
 2QC  CAF  H2   single    0.930  0.020  1.080
 2QC  CAL  H3   single    0.970  0.020  1.090
 2QC  CAL  H4   single    0.970  0.020  1.090
 2QC  NAM  H5   single    0.890  0.020  1.040
 2QC  NAM  H6   single    0.890  0.020  1.040
 2QC  CAJ  H8   single    0.930  0.020  1.080
 2QC  CAI  H9   single    0.930  0.020  1.080
 2QC  CAH  H11  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
 2QC  H1   CAE  CAD  120.07  3.000
 2QC  H1   CAE  CAF  119.45  3.000
 2QC  CAD  CAE  CAF  120.48  3.000
 2QC  H2   CAF  CAK  119.60  3.000
 2QC  H2   CAF  CAE  119.07  3.000
 2QC  CAK  CAF  CAE  121.34  3.000
 2QC  CAJ  CAK  CAL  122.17  3.000
 2QC  CAJ  CAK  CAF  118.05  3.000
 2QC  CAL  CAK  CAF  119.78  3.000
 2QC  H4   CAL  H3   105.56  3.000
 2QC  H4   CAL  NAM  113.91  3.000
 2QC  H3   CAL  NAM  107.84  3.000
 2QC  H4   CAL  CAK  108.20  3.000
 2QC  H3   CAL  CAK  108.20  3.000
 2QC  NAM  CAL  CAK  112.76  3.000
 2QC  H6   NAM  H5   106.06  3.000
 2QC  H6   NAM  CAL  109.77  3.000
 2QC  H5   NAM  CAL  109.18  3.000
 2QC  H8   CAJ  CAI  119.53  3.000
 2QC  H8   CAJ  CAK  119.56  3.000
 2QC  CAI  CAJ  CAK  120.91  3.000
 2QC  H9   CAI  CAD  120.34  3.000
 2QC  H9   CAI  CAJ  118.75  3.000
 2QC  CAD  CAI  CAJ  120.91  3.000
 2QC  CAC  CAD  CAI  121.11  3.000
 2QC  CAC  CAD  CAE  120.58  3.000
 2QC  CAI  CAD  CAE  118.31  3.000
 2QC  CAH  CAC  NAB  112.21  3.000
 2QC  CAH  CAC  CAD  127.70  3.000
 2QC  NAB  CAC  CAD  120.09  3.000
 2QC  NAA  NAB  CAC  115.31  3.000
 2QC  SAG  NAA  NAB  111.50  3.000
 2QC  CAH  SAG  NAA   92.44  3.000
 2QC  H11  CAH  SAG  122.86  3.000
 2QC  H11  CAH  CAC  128.59  3.000
 2QC  SAG  CAH  CAC  108.54  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
 2QC  CONST_01  CAJ  CAK  CAF  CAE    0.00   0.0  0
 2QC  CONST_02  CAJ  CAI  CAD  CAE    0.00   0.0  0
 2QC  CONST_03  NAB  CAC  CAD  CAE    0.00   0.0  0
 2QC  CONST_04  CAH  CAC  CAD  CAE  180.00   0.0  0
 2QC  CONST_05  CAI  CAD  CAE  CAF    0.00   0.0  0
 2QC  CONST_06  CAC  CAD  CAE  CAF  180.00   0.0  0
 2QC  CONST_07  CAI  CAJ  CAK  CAF    0.00   0.0  0
 2QC  CONST_08  CAD  CAE  CAF  CAK    0.00   0.0  0
 2QC  CONST_09  CAD  CAI  CAJ  CAK    0.00   0.0  0
 2QC  CONST_10  CAC  CAD  CAI  CAJ  180.00   0.0  0
 2QC  CONST_11  NAB  CAC  CAD  CAI  180.00   0.0  0
 2QC  CONST_12  CAH  CAC  CAD  CAI    0.00   0.0  0
 2QC  CONST_13  NAA  NAB  CAC  CAD  180.00   0.0  0
 2QC  CONST_14  SAG  CAH  CAC  CAD  180.00   0.0  0
 2QC  CONST_15  SAG  NAA  NAB  CAC    0.00   0.0  0
 2QC  CONST_16  NAA  SAG  CAH  CAC    0.00   0.0  0
 2QC  CONST_17  SAG  CAH  CAC  NAB    0.00   0.0  0
 2QC  CONST_18  CAH  SAG  NAA  NAB    0.00   0.0  0
 2QC  CONST_19  CAH  CAC  NAB  NAA    0.00   0.0  0
 2QC  CONST_20  CAL  CAK  CAF  CAE  180.00   0.0  0
 2QC  CONST_21  CAI  CAJ  CAK  CAL  180.00   0.0  0
 2QC  CONST_22  H9   CAI  CAD  CAE  180.00   0.0  0
 2QC  CONST_23  H8   CAJ  CAK  CAF  180.00   0.0  0
 2QC  CONST_24  H1   CAE  CAF  CAK  180.00   0.0  0
 2QC  CONST_25  H2   CAF  CAK  CAJ  180.00   0.0  0
 2QC  CONST_26  H11  CAH  CAC  CAD    0.00   0.0  0
 2QC  Var_01    NAM  CAL  CAK  CAF  161.56  30.0  2
 2QC  Var_02    H5   NAM  CAL  CAK  171.89  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
 2QC  plan-1  CAD  0.020
 2QC  plan-1  CAC  0.020
 2QC  plan-1  NAB  0.020
 2QC  plan-1  NAA  0.020
 2QC  plan-1  SAG  0.020
 2QC  plan-1  CAH  0.020
 2QC  plan-1  H11  0.020
 2QC  plan-2  CAE  0.020
 2QC  plan-2  CAF  0.020
 2QC  plan-2  CAK  0.020
 2QC  plan-2  CAL  0.020
 2QC  plan-2  CAJ  0.020
 2QC  plan-2  CAI  0.020
 2QC  plan-2  CAD  0.020
 2QC  plan-2  CAC  0.020
 2QC  plan-2  H1   0.020
 2QC  plan-2  H2   0.020
 2QC  plan-2  H8   0.020
 2QC  plan-2  H9   0.020

