# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:33:21 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccc2snnc2c1)N3CCN(CC3)c4ccccc4
#
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
 41F  41F  N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide  ligand  41  24  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_41F
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
 41F  CAI  C  CR16  0  -0.369  -3.1722   0.9251   0.0353
 41F  CAU  C  CR56  0   0.329  -4.5653   0.8858   0.1111
 41F  NAO  N  N     0  -0.238  -5.3701   1.9331   0.4848
 41F  NAN  N  N     0  -0.309  -6.5950   1.6662   0.4926
 41F  SAQ  S  S2    0   0.401  -6.9348   0.0611   0.0332
 41F  CAV  C  CR56  0  -0.268  -5.2753  -0.2806  -0.1890
 41F  CAH  C  CR16  0  -0.276  -4.5965  -1.4291  -0.5966
 41F  CAG  C  CR16  0  -0.275  -3.2251  -1.3812  -0.6911
 41F  CAS  C  CR6   0   0.380  -2.4997  -0.2117  -0.3671
 41F  NAP  N  NH1   0  -0.789  -1.1134  -0.1557  -0.5188
 41F  CAR  C  C     0   0.719  -0.2595  -1.1629  -0.1132
 41F  OAA  O  O     0  -0.516  -0.6765  -2.1701   0.4390
 41F  NAW  N  NT    0  -0.502   1.0565  -0.9493  -0.3650
 41F  CAK  C  CH2   0  -0.299   2.0471  -1.9071   0.0846
 41F  CAM  C  CH2   0  -0.307   3.2185  -1.1949   0.7406
 41F  CAJ  C  CH2   0  -0.324   1.6191   0.0361  -1.2698
 41F  CAL  C  CH2   0  -0.294   2.7817   0.7492  -0.6070
 41F  NAX  N  NT    0  -0.522   3.7807  -0.2096  -0.1605
 41F  CAT  C  CR6   0   0.364   5.0587   0.2843   0.1133
 41F  CAE  C  CR16  0  -0.326   5.7122   1.0886  -0.8325
 41F  CAC  C  CR16  0  -0.245   6.9895   1.5669  -0.6013
 41F  CAB  C  CR16  0  -0.287   7.6668   1.2532   0.5721
 41F  CAD  C  CR16  0  -0.243   7.0339   0.4545   1.5105
 41F  CAF  C  CR16  0  -0.357   5.7450  -0.0187   1.2942
 41F  H1   H  HCR6  0   0.290  -2.6422   1.8341   0.2906
 41F  H2   H  HCR6  0   0.285  -5.1268  -2.3351  -0.8536
 41F  H3   H  HCR6  0   0.284  -2.7009  -2.2576  -1.0403
 41F  H4   H  HNH1  0   0.416  -0.7389   0.7757  -0.5997
 41F  H5   H  HCH2  0   0.272   1.5998  -2.5989   0.7923
 41F  H6   H  HCH2  0   0.239   2.4104  -2.4870  -0.7712
 41F  H7   H  HCH2  0   0.220   2.8890  -0.7462   1.6901
 41F  H8   H  HCH2  0   0.259   3.9734  -1.9464   0.9743
 41F  H9   H  HCH2  0   0.253   1.9711  -0.4715  -2.1747
 41F  H10  H  HCH2  0   0.264   0.8872   0.7735  -1.5874
 41F  H11  H  HCH2  0   0.264   3.2147   1.4389  -1.3277
 41F  H12  H  HCH2  0   0.226   2.4057   1.3459   0.2369
 41F  H13  H  HCR6  0   0.260   5.2279   1.3262  -1.7710
 41F  H14  H  HCR6  0   0.253   7.4656   2.1818  -1.3545
 41F  H15  H  HCR6  0   0.249   8.6678   1.6241   0.7474
 41F  H16  H  HCR6  0   0.253   7.5367   0.2000   2.4352
 41F  H17  H  HCR6  0   0.267   5.2785  -0.6160   2.0655

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
 41F  CAB  CAD  aromatic  1.385  0.020  1.385
 41F  CAB  CAC  aromatic  1.391  0.020  1.391
 41F  CAD  CAF  aromatic  1.390  0.020  1.390
 41F  CAC  CAE  aromatic  1.383  0.020  1.383
 41F  CAF  CAT  aromatic  1.399  0.020  1.399
 41F  CAE  CAT  aromatic  1.403  0.020  1.403
 41F  CAT  NAX  single    1.397  0.020  1.397
 41F  NAX  CAM  single    1.449  0.020  1.449
 41F  NAX  CAL  single    1.455  0.020  1.455
 41F  CAM  CAK  single    1.520  0.020  1.520
 41F  CAL  CAJ  single    1.516  0.020  1.516
 41F  CAK  NAW  single    1.449  0.020  1.449
 41F  CAJ  NAW  single    1.451  0.020  1.451
 41F  NAW  CAR  single    1.357  0.020  1.357
 41F  CAR  NAP  single    1.381  0.020  1.381
 41F  CAR  OAA  double    1.222  0.020  1.222
 41F  NAP  CAS  single    1.396  0.020  1.396
 41F  CAG  CAS  aromatic  1.414  0.020  1.414
 41F  CAG  CAH  aromatic  1.375  0.020  1.375
 41F  CAS  CAI  aromatic  1.381  0.020  1.381
 41F  CAH  CAV  aromatic  1.395  0.020  1.395
 41F  CAI  CAU  aromatic  1.396  0.020  1.396
 41F  CAV  CAU  aromatic  1.398  0.020  1.398
 41F  CAV  SAQ  aromatic  1.709  0.020  1.709
 41F  CAU  NAO  aromatic  1.373  0.020  1.373
 41F  SAQ  NAN  aromatic  1.704  0.020  1.704
 41F  NAO  NAN  aromatic  1.254  0.020  1.254
 41F  CAI  H1   single    0.930  0.020  1.080
 41F  CAH  H2   single    0.930  0.020  1.080
 41F  CAG  H3   single    0.930  0.020  1.080
 41F  NAP  H4   single    0.890  0.020  1.040
 41F  CAK  H5   single    0.970  0.020  1.090
 41F  CAK  H6   single    0.970  0.020  1.090
 41F  CAM  H7   single    0.970  0.020  1.090
 41F  CAM  H8   single    0.970  0.020  1.090
 41F  CAJ  H9   single    0.970  0.020  1.090
 41F  CAJ  H10  single    0.970  0.020  1.090
 41F  CAL  H11  single    0.970  0.020  1.090
 41F  CAL  H12  single    0.970  0.020  1.090
 41F  CAE  H13  single    0.930  0.020  1.080
 41F  CAC  H14  single    0.930  0.020  1.080
 41F  CAB  H15  single    0.930  0.020  1.080
 41F  CAD  H16  single    0.930  0.020  1.080
 41F  CAF  H17  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
 41F  H1   CAI  CAS  121.43  3.000
 41F  H1   CAI  CAU  119.97  3.000
 41F  CAS  CAI  CAU  118.61  3.000
 41F  CAV  CAU  NAO  113.40  3.000
 41F  NAO  CAU  CAI  125.34  3.000
 41F  CAV  CAU  CAI  121.25  3.000
 41F  NAN  NAO  CAU  114.34  3.000
 41F  SAQ  NAN  NAO  113.19  3.000
 41F  CAV  SAQ  NAN   91.70  3.000
 41F  CAH  CAV  SAQ  132.47  3.000
 41F  SAQ  CAV  CAU  107.37  3.000
 41F  CAH  CAV  CAU  120.16  3.000
 41F  H2   CAH  CAG  120.13  3.000
 41F  H2   CAH  CAV  121.39  3.000
 41F  CAG  CAH  CAV  118.46  3.000
 41F  H3   CAG  CAS  119.78  3.000
 41F  H3   CAG  CAH  118.57  3.000
 41F  CAS  CAG  CAH  121.64  3.000
 41F  NAP  CAS  CAG  121.19  3.000
 41F  CAG  CAS  CAI  119.86  3.000
 41F  NAP  CAS  CAI  118.85  3.000
 41F  H4   NAP  CAR  117.91  3.000
 41F  H4   NAP  CAS  114.53  3.000
 41F  CAR  NAP  CAS  123.56  3.000
 41F  NAW  CAR  OAA  123.00  3.000
 41F  OAA  CAR  NAP  121.52  3.000
 41F  NAW  CAR  NAP  115.48  3.000
 41F  CAJ  NAW  CAK  112.15  3.000
 41F  CAJ  NAW  CAR  126.77  3.000
 41F  CAK  NAW  CAR  120.09  3.000
 41F  H6   CAK  H5   107.96  3.000
 41F  H6   CAK  CAM  109.25  3.000
 41F  H5   CAK  CAM  109.55  3.000
 41F  H6   CAK  NAW  109.52  3.000
 41F  H5   CAK  NAW  109.97  3.000
 41F  CAM  CAK  NAW  110.55  3.000
 41F  H8   CAM  H7   107.66  3.000
 41F  H8   CAM  NAX  109.47  3.000
 41F  H7   CAM  NAX  112.06  3.000
 41F  H8   CAM  CAK  107.65  3.000
 41F  H7   CAM  CAK  109.43  3.000
 41F  NAX  CAM  CAK  110.45  3.000
 41F  H10  CAJ  H9   106.83  3.000
 41F  H10  CAJ  CAL  108.97  3.000
 41F  H9   CAJ  CAL  109.43  3.000
 41F  H10  CAJ  NAW  112.45  3.000
 41F  H9   CAJ  NAW  108.96  3.000
 41F  CAL  CAJ  NAW  110.13  3.000
 41F  H12  CAL  H11  107.49  3.000
 41F  H12  CAL  NAX  110.90  3.000
 41F  H11  CAL  NAX  110.36  3.000
 41F  H12  CAL  CAJ  109.18  3.000
 41F  H11  CAL  CAJ  108.30  3.000
 41F  NAX  CAL  CAJ  110.53  3.000
 41F  CAT  NAX  CAL  117.08  3.000
 41F  CAL  NAX  CAM  111.88  3.000
 41F  CAT  NAX  CAM  118.26  3.000
 41F  CAF  CAT  CAE  117.69  3.000
 41F  CAE  CAT  NAX  119.77  3.000
 41F  CAF  CAT  NAX  122.52  3.000
 41F  H13  CAE  CAC  118.82  3.000
 41F  H13  CAE  CAT  120.13  3.000
 41F  CAC  CAE  CAT  121.04  3.000
 41F  H14  CAC  CAB  120.06  3.000
 41F  H14  CAC  CAE  119.09  3.000
 41F  CAB  CAC  CAE  120.85  3.000
 41F  H15  CAB  CAD  120.71  3.000
 41F  H15  CAB  CAC  120.67  3.000
 41F  CAD  CAB  CAC  118.62  3.000
 41F  H16  CAD  CAF  118.91  3.000
 41F  H16  CAD  CAB  120.11  3.000
 41F  CAF  CAD  CAB  120.97  3.000
 41F  H17  CAF  CAD  118.50  3.000
 41F  H17  CAF  CAT  120.67  3.000
 41F  CAD  CAF  CAT  120.83  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
 41F  CONST_01  CAH  CAG  CAS  CAI     0.00   0.0  0
 41F  CONST_02  CAH  CAV  CAU  CAI     0.00   0.0  0
 41F  CONST_03  SAQ  CAV  CAU  CAI   180.00   0.0  0
 41F  CONST_04  NAN  NAO  CAU  CAI   180.00   0.0  0
 41F  CONST_05  CAG  CAS  CAI  CAU     0.00   0.0  0
 41F  CONST_06  CAG  CAH  CAV  CAU     0.00   0.0  0
 41F  CONST_07  NAN  SAQ  CAV  CAU     0.00   0.0  0
 41F  CONST_08  SAQ  NAN  NAO  CAU     0.00   0.0  0
 41F  CONST_09  CAS  CAI  CAU  NAO   180.00   0.0  0
 41F  CONST_10  CAH  CAV  CAU  NAO   180.00   0.0  0
 41F  CONST_11  SAQ  CAV  CAU  NAO     0.00   0.0  0
 41F  CONST_12  CAV  SAQ  NAN  NAO     0.00   0.0  0
 41F  CONST_13  CAH  CAV  SAQ  NAN   180.00   0.0  0
 41F  CONST_14  CAV  CAU  NAO  NAN     0.00   0.0  0
 41F  CONST_15  CAG  CAH  CAV  SAQ   180.00   0.0  0
 41F  CONST_16  CAS  CAG  CAH  CAV     0.00   0.0  0
 41F  CONST_17  CAS  CAI  CAU  CAV     0.00   0.0  0
 41F  CONST_18  CAB  CAD  CAF  CAT     0.00   0.0  0
 41F  CONST_19  CAB  CAC  CAE  CAT     0.00   0.0  0
 41F  CONST_20  CAD  CAB  CAC  CAE     0.00   0.0  0
 41F  CONST_21  CAD  CAF  CAT  CAE     0.00   0.0  0
 41F  CONST_22  CAF  CAD  CAB  CAC     0.00   0.0  0
 41F  CONST_23  CAF  CAT  CAE  CAC     0.00   0.0  0
 41F  CONST_24  CAD  CAF  CAT  NAX   180.00   0.0  0
 41F  CONST_25  CAC  CAE  CAT  NAX   180.00   0.0  0
 41F  CONST_26  NAP  CAS  CAI  CAU   180.00   0.0  0
 41F  CONST_27  NAP  CAS  CAG  CAH   180.00   0.0  0
 41F  CONST_28  H3   CAG  CAS  CAI   180.00   0.0  0
 41F  CONST_29  H2   CAH  CAV  CAU   180.00   0.0  0
 41F  CONST_30  H1   CAI  CAU  NAO     0.00   0.0  0
 41F  CONST_31  H17  CAF  CAT  NAX     0.00   0.0  0
 41F  CONST_32  H13  CAE  CAT  NAX     0.00   0.0  0
 41F  CONST_33  H16  CAD  CAF  CAT   180.00   0.0  0
 41F  CONST_34  H14  CAC  CAE  CAT   180.00   0.0  0
 41F  CONST_35  H15  CAB  CAC  CAE   180.00   0.0  0
 41F  CONST_36  CAK  NAW  CAR  OAA     0.00   0.0  0
 41F  CONST_40  NAW  CAR  NAP  CAS   180.00   0.0  0
 41F  CONST_41  CAK  NAW  CAR  NAP   180.00   0.0  0
 41F  CONST_44  OAA  CAR  NAP  CAS     0.00   0.0  0
 41F  Var_01    NAX  CAM  CAK  NAW   -55.28  30.0  1
 41F  Var_02    NAX  CAL  CAJ  NAW    55.88  30.0  1
 41F  Var_03    CAT  NAX  CAM  CAK  -163.14  30.0  1
 41F  Var_04    CAL  CAJ  NAW  CAK   -56.61  30.0  1
 41F  Var_05    CAF  CAT  NAX  CAM    -7.46  30.0  3
 41F  Var_06    CAJ  CAL  NAX  CAM   -56.78  30.0  1
 41F  Var_07    CAJ  NAW  CAK  CAM    56.37  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
 41F  plan-1  NAX  0.020
 41F  plan-1  CAT  0.020
 41F  plan-1  CAE  0.020
 41F  plan-1  CAC  0.020
 41F  plan-1  CAB  0.020
 41F  plan-1  CAD  0.020
 41F  plan-1  CAF  0.020
 41F  plan-1  H13  0.020
 41F  plan-1  H14  0.020
 41F  plan-1  H15  0.020
 41F  plan-1  H16  0.020
 41F  plan-1  H17  0.020
 41F  plan-2  CAI  0.020
 41F  plan-2  CAU  0.020
 41F  plan-2  NAO  0.020
 41F  plan-2  NAN  0.020
 41F  plan-2  SAQ  0.020
 41F  plan-2  CAV  0.020
 41F  plan-2  CAH  0.020
 41F  plan-2  CAG  0.020
 41F  plan-2  CAS  0.020
 41F  plan-2  NAP  0.020
 41F  plan-2  H1   0.020
 41F  plan-2  H2   0.020
 41F  plan-2  H3   0.020
 41F  plan-3  CAS  0.020
 41F  plan-3  NAP  0.020
 41F  plan-3  CAR  0.020
 41F  plan-3  OAA  0.020
 41F  plan-3  NAW  0.020
 41F  plan-3  CAK  0.020
 41F  plan-3  CAJ  0.020
 41F  plan-3  H4   0.020

