# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 22:44:05 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: ~{N}-[(5-methylfuran-2-yl)methyl]-5-thiophen-2-yl-4~{H}-1,2,4-triazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(CNc2[nH]c(nn2)c3sccc3)cc1
#
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
 TQH  TQH  "~{N}-[(5-methylfuran-2-yl)methyl]-5-thiophen-2-yl-4~{H}-1,2,4-triazol-3-amine"
  ligand  30  18  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TQH
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
 TQH  CAA  C  CH3   0  -0.751  34.1052  14.2746   8.8030
 TQH  CAB  C  CR5   0   0.348  32.7567  14.8733   8.9301
 TQH  OAF  O  O     0  -0.422  32.0095  14.5177  10.0011
 TQH  CAC  C  CR15  0  -0.372  32.0675  15.7603   8.1716
 TQH  CAD  C  CR15  0  -0.358  30.8156  15.9667   8.8290
 TQH  CAE  C  CR5   0   0.324  30.8352  15.1843   9.9347
 TQH  CAG  C  CH2   0  -0.424  29.8302  14.9411  11.0056
 TQH  NAH  N  NH1   0  -0.688  30.3731  15.1098  12.3380
 TQH  CAI  C  CR5   0   0.640  30.6808  16.3259  12.8491
 TQH  NAJ  N  NR15  0  -0.701  30.9035  17.4373  12.1070
 TQH  NAM  N  N     0  -0.386  30.8475  16.5974  14.1211
 TQH  NAL  N  N     0  -0.329  31.1944  17.9085  14.2115
 TQH  CAK  C  CR5   0   0.464  31.2269  18.4075  13.0122
 TQH  CAN  C  CR5   0  -0.237  31.5525  19.7709  12.6787
 TQH  SAR  S  S2    0   0.241  32.0384  20.8562  13.9273
 TQH  CAQ  C  CR15  0  -0.465  32.2196  22.1425  12.8103
 TQH  CAP  C  CR15  0  -0.166  31.9225  21.7559  11.5395
 TQH  CAO  C  CR15  0  -0.242  31.5385  20.3925  11.4603
 TQH  H1   H  HCH3  0   0.254  34.7436  14.5308   9.6505
 TQH  H2   H  HCH3  0   0.253  34.0626  13.1858   8.7396
 TQH  H3   H  HCH3  0   0.257  34.5845  14.6442   7.8988
 TQH  H4   H  HCR5  0   0.258  32.4125  16.2191   7.2589
 TQH  H5   H  HCR5  0   0.266  30.0077  16.6115   8.5203
 TQH  H6   H  HCH2  0   0.266  28.9714  15.5944  10.8154
 TQH  H7   H  HCH2  0   0.289  29.4593  13.9161  10.9530
 TQH  H8   H  HNH1  0   0.403  30.0807  14.4361  13.0274
 TQH  H9   H  HNR5  0   0.439  30.8896  17.5177  11.1001
 TQH  H10  H  HCR5  0   0.298  32.5361  23.1159  13.1523
 TQH  H11  H  HCR5  0   0.271  31.9734  22.4168  10.6865
 TQH  H12  H  HCR5  0   0.269  31.2615  19.9023  10.5370

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
 TQH  CAC  CAD  aromatic  1.429  0.020  1.429
 TQH  CAC  CAB  aromatic  1.355  0.020  1.355
 TQH  CAA  CAB  single    1.481  0.020  1.481
 TQH  CAD  CAE  aromatic  1.355  0.020  1.355
 TQH  CAB  OAF  aromatic  1.353  0.020  1.353
 TQH  CAE  OAF  aromatic  1.352  0.020  1.352
 TQH  CAE  CAG  single    1.489  0.020  1.489
 TQH  CAG  NAH  single    1.449  0.020  1.449
 TQH  NAH  CAI  single    1.355  0.020  1.355
 TQH  NAJ  CAI  aromatic  1.355  0.020  1.355
 TQH  NAJ  CAK  aromatic  1.366  0.020  1.366
 TQH  CAO  CAP  aromatic  1.419  0.020  1.419
 TQH  CAO  CAN  aromatic  1.368  0.020  1.368
 TQH  CAI  NAM  aromatic  1.311  0.020  1.311
 TQH  CAP  CAQ  aromatic  1.361  0.020  1.361
 TQH  CAK  CAN  single    1.441  0.020  1.441
 TQH  CAK  NAL  aromatic  1.299  0.020  1.299
 TQH  CAN  SAR  aromatic  1.724  0.020  1.724
 TQH  CAQ  SAR  aromatic  1.713  0.020  1.713
 TQH  NAM  NAL  aromatic  1.359  0.020  1.359
 TQH  CAA  H1   single    0.970  0.020  1.090
 TQH  CAA  H2   single    0.970  0.020  1.090
 TQH  CAA  H3   single    0.970  0.020  1.090
 TQH  CAC  H4   single    0.930  0.020  1.080
 TQH  CAD  H5   single    0.930  0.020  1.080
 TQH  CAG  H6   single    0.970  0.020  1.090
 TQH  CAG  H7   single    0.970  0.020  1.090
 TQH  NAH  H8   single    0.890  0.020  1.040
 TQH  NAJ  H9   single    0.860  0.020  1.020
 TQH  CAQ  H10  single    0.930  0.020  1.080
 TQH  CAP  H11  single    0.930  0.020  1.080
 TQH  CAO  H12  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
 TQH  H3   CAA  H2   107.93  3.000
 TQH  H3   CAA  H1   107.93  3.000
 TQH  H2   CAA  H1   107.58  3.000
 TQH  H3   CAA  CAB  109.58  3.000
 TQH  H2   CAA  CAB  111.88  3.000
 TQH  H1   CAA  CAB  111.78  3.000
 TQH  CAC  CAB  OAF  109.51  3.000
 TQH  OAF  CAB  CAA  117.68  3.000
 TQH  CAC  CAB  CAA  132.81  3.000
 TQH  CAE  OAF  CAB  108.13  3.000
 TQH  H4   CAC  CAD  127.46  3.000
 TQH  H4   CAC  CAB  126.12  3.000
 TQH  CAD  CAC  CAB  106.41  3.000
 TQH  H5   CAD  CAE  126.13  3.000
 TQH  H5   CAD  CAC  127.65  3.000
 TQH  CAE  CAD  CAC  106.22  3.000
 TQH  CAG  CAE  CAD  132.20  3.000
 TQH  CAG  CAE  OAF  118.07  3.000
 TQH  CAD  CAE  OAF  109.72  3.000
 TQH  H7   CAG  H6   106.57  3.000
 TQH  H7   CAG  NAH  106.32  3.000
 TQH  H6   CAG  NAH  112.58  3.000
 TQH  H7   CAG  CAE  110.38  3.000
 TQH  H6   CAG  CAE  107.88  3.000
 TQH  NAH  CAG  CAE  112.93  3.000
 TQH  H8   NAH  CAI  114.09  3.000
 TQH  H8   NAH  CAG  116.28  3.000
 TQH  CAI  NAH  CAG  122.46  3.000
 TQH  NAM  CAI  NAJ  109.91  3.000
 TQH  NAM  CAI  NAH  125.50  3.000
 TQH  NAJ  CAI  NAH  124.55  3.000
 TQH  H9   NAJ  CAK  127.40  3.000
 TQH  H9   NAJ  CAI  127.51  3.000
 TQH  CAK  NAJ  CAI  104.99  3.000
 TQH  NAL  NAM  CAI  107.26  3.000
 TQH  CAK  NAL  NAM  108.39  3.000
 TQH  CAN  CAK  NAL  125.64  3.000
 TQH  NAL  CAK  NAJ  109.45  3.000
 TQH  CAN  CAK  NAJ  124.91  3.000
 TQH  CAO  CAN  SAR  111.22  3.000
 TQH  SAR  CAN  CAK  119.45  3.000
 TQH  CAO  CAN  CAK  129.33  3.000
 TQH  CAQ  SAR  CAN   91.73  3.000
 TQH  H10  CAQ  CAP  128.03  3.000
 TQH  H10  CAQ  SAR  120.11  3.000
 TQH  CAP  CAQ  SAR  111.86  3.000
 TQH  H11  CAP  CAO  123.82  3.000
 TQH  H11  CAP  CAQ  123.58  3.000
 TQH  CAO  CAP  CAQ  112.60  3.000
 TQH  H12  CAO  CAP  123.55  3.000
 TQH  H12  CAO  CAN  123.85  3.000
 TQH  CAP  CAO  CAN  112.59  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
 TQH  CONST_01  CAE  CAD  CAC  CAB     0.00   0.0  0
 TQH  CONST_02  CAD  CAE  OAF  CAB     0.00   0.0  0
 TQH  CONST_03  CAD  CAC  CAB  OAF     0.00   0.0  0
 TQH  CONST_04  CAC  CAD  CAE  OAF     0.00   0.0  0
 TQH  CONST_05  CAE  OAF  CAB  CAC     0.00   0.0  0
 TQH  CONST_06  CAN  CAK  NAJ  CAI   180.00   0.0  0
 TQH  CONST_07  NAL  CAK  NAJ  CAI     0.00   0.0  0
 TQH  CONST_08  CAK  NAL  NAM  CAI     0.00   0.0  0
 TQH  CONST_09  NAL  NAM  CAI  NAJ     0.00   0.0  0
 TQH  CONST_10  CAO  CAN  CAK  NAJ     0.00   0.0  0
 TQH  CONST_11  SAR  CAN  CAK  NAJ   180.00   0.0  0
 TQH  CONST_12  NAM  NAL  CAK  NAJ     0.00   0.0  0
 TQH  CONST_13  CAK  NAJ  CAI  NAM     0.00   0.0  0
 TQH  CONST_14  CAN  CAK  NAL  NAM   180.00   0.0  0
 TQH  CONST_15  CAO  CAN  CAK  NAL   180.00   0.0  0
 TQH  CONST_16  SAR  CAN  CAK  NAL     0.00   0.0  0
 TQH  CONST_17  CAP  CAO  CAN  CAK   180.00   0.0  0
 TQH  CONST_18  CAQ  SAR  CAN  CAK   180.00   0.0  0
 TQH  CONST_19  CAQ  CAP  CAO  CAN     0.00   0.0  0
 TQH  CONST_20  CAP  CAQ  SAR  CAN     0.00   0.0  0
 TQH  CONST_21  CAP  CAO  CAN  SAR     0.00   0.0  0
 TQH  CONST_22  CAO  CAP  CAQ  SAR     0.00   0.0  0
 TQH  CONST_23  CAO  CAN  SAR  CAQ     0.00   0.0  0
 TQH  CONST_24  CAD  CAC  CAB  CAA   180.00   0.0  0
 TQH  CONST_25  CAE  OAF  CAB  CAA   180.00   0.0  0
 TQH  CONST_26  CAG  CAE  OAF  CAB   180.00   0.0  0
 TQH  CONST_27  CAG  CAE  CAD  CAC   180.00   0.0  0
 TQH  CONST_28  CAK  NAJ  CAI  NAH   180.00   0.0  0
 TQH  CONST_29  NAL  NAM  CAI  NAH   180.00   0.0  0
 TQH  CONST_30  H5   CAD  CAC  CAB   180.00   0.0  0
 TQH  CONST_31  H4   CAC  CAB  OAF   180.00   0.0  0
 TQH  CONST_32  H5   CAD  CAE  OAF   180.00   0.0  0
 TQH  CONST_33  H4   CAC  CAD  CAE   180.00   0.0  0
 TQH  CONST_34  H9   NAJ  CAI  NAM   180.00   0.0  0
 TQH  CONST_35  H9   NAJ  CAK  NAL   180.00   0.0  0
 TQH  CONST_36  H12  CAO  CAN  CAK     0.00   0.0  0
 TQH  CONST_37  H11  CAP  CAO  CAN   180.00   0.0  0
 TQH  CONST_38  H9   NAJ  CAK  CAN     0.00   0.0  0
 TQH  CONST_39  H10  CAQ  SAR  CAN   180.00   0.0  0
 TQH  CONST_40  H12  CAO  CAN  SAR   180.00   0.0  0
 TQH  CONST_41  H11  CAP  CAQ  SAR   180.00   0.0  0
 TQH  CONST_42  H12  CAO  CAP  CAQ   180.00   0.0  0
 TQH  CONST_43  H10  CAQ  CAP  CAO   180.00   0.0  0
 TQH  CONST_46  H8   NAH  CAI  NAJ   180.00   0.0  0
 TQH  CONST_47  H8   NAH  CAI  NAM     0.00   0.0  0
 TQH  Var_01    NAH  CAG  CAE  OAF    52.32  30.0  2
 TQH  Var_02    NAH  CAG  CAE  CAD  -128.77  30.0  2
 TQH  Var_03    CAI  NAH  CAG  CAE    72.19  30.0  3
 TQH  Var_04    H1   CAA  CAB  OAF   -60.73  30.0  2
 TQH  Var_05    H2   CAA  CAB  OAF    60.00  30.0  2
 TQH  Var_06    H3   CAA  CAB  OAF   179.67  30.0  2
 TQH  Var_07    H6   CAG  CAE  OAF   177.39  30.0  2
 TQH  Var_08    H7   CAG  CAE  OAF   -66.53  30.0  2
 TQH  Var_09    H1   CAA  CAB  CAC   118.61  30.0  2
 TQH  Var_10    H2   CAA  CAB  CAC  -120.66  30.0  2
 TQH  Var_11    H3   CAA  CAB  CAC    -0.99  30.0  2
 TQH  Var_12    H6   CAG  CAE  CAD    -3.70  30.0  2
 TQH  Var_13    H7   CAG  CAE  CAD   112.38  30.0  2
 TQH  Var_14    H8   NAH  CAG  CAE  -139.19  30.0  3
 TQH  Var_15    H6   CAG  NAH  CAI   -50.29  30.0  1
 TQH  Var_16    H7   CAG  NAH  CAI  -166.63  30.0  1

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
 TQH  plan-1  CAA  0.020
 TQH  plan-1  CAB  0.020
 TQH  plan-1  OAF  0.020
 TQH  plan-1  CAC  0.020
 TQH  plan-1  CAD  0.020
 TQH  plan-1  CAE  0.020
 TQH  plan-1  CAG  0.020
 TQH  plan-1  H4   0.020
 TQH  plan-1  H5   0.020
 TQH  plan-2  NAH  0.020
 TQH  plan-2  CAI  0.020
 TQH  plan-2  NAJ  0.020
 TQH  plan-2  NAM  0.020
 TQH  plan-2  NAL  0.020
 TQH  plan-2  CAK  0.020
 TQH  plan-2  CAN  0.020
 TQH  plan-2  H9   0.020
 TQH  plan-3  CAK  0.020
 TQH  plan-3  CAN  0.020
 TQH  plan-3  SAR  0.020
 TQH  plan-3  CAQ  0.020
 TQH  plan-3  CAP  0.020
 TQH  plan-3  CAO  0.020
 TQH  plan-3  H10  0.020
 TQH  plan-3  H11  0.020
 TQH  plan-3  H12  0.020
 TQH  plan-4  CAG  0.020
 TQH  plan-4  NAH  0.020
 TQH  plan-4  CAI  0.020
 TQH  plan-4  H8   0.020

