# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:31:07 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cccc(c1)[C@@H]2C[C@@H](n3nnnc3N2)c4cccc(Br)c4
#
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
 43L  43L  (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine  ligand  36  23  .  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_43L
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
 43L  CAJ   C   CR16  0  -0.272  -2.6985   0.0840  -0.1717
 43L  CAQ   C   CR6   0  -0.094  -3.7551   0.9180  -0.4952
 43L  BRB   BR  BR    0  -0.039  -4.0574   2.4673   0.5413
 43L  CAF   C   CR16  0  -0.237  -4.5976   0.6406  -1.5639
 43L  CAD   C   CR16  0  -0.233  -4.3660  -0.5015  -2.3142
 43L  CAH   C   CR16  0  -0.312  -3.3150  -1.3521  -1.9991
 43L  CAS   C   CR6   0   0.152  -2.4780  -1.0620  -0.9314
 43L  CAV   C   CH1   0  -0.139  -1.3104  -1.9658  -0.6314
 43L  CAK   C   CH2   0  -0.476   0.0268  -1.3083  -0.9838
 43L  NAW   N   NR5   0  -0.384  -1.2488  -2.3133   0.7771
 43L  NAN   N   N     0  -0.093  -2.2955  -2.6434   1.5427
 43L  NAL   N   N     0  -0.130  -1.8240  -2.9390   2.6814
 43L  NAM   N   N     0  -0.405  -0.4905  -2.8319   2.7193
 43L  CAT   C   CR5   0   0.758  -0.1395  -2.4406   1.5124
 43L  NAO   N   NH1   0  -0.680   1.0866  -2.1654   1.0261
 43L  CAU   C   CH1   0  -0.140   1.2279  -2.0739  -0.4197
 43L  CAR   C   CR6   0   0.123   2.5091  -1.3650  -0.7787
 43L  CAI   C   CR16  0  -0.276   2.9232  -0.2483  -0.0585
 43L  CAP   C   CR6   0  -0.089   4.0810   0.4123  -0.4374
 43L  BRA   BR  BR    0  -0.045   4.6417   1.9243   0.5482
 43L  CAE   C   CR16  0  -0.240   4.8386  -0.0100  -1.5202
 43L  CAC   C   CR16  0  -0.234   4.4154  -1.1235  -2.2316
 43L  CAG   C   CR16  0  -0.305   3.2607  -1.7988  -1.8639
 43L  HAJ1  H   HCR6  0   0.282  -2.0512   0.3197   0.6644
 43L  HAF1  H   HCR6  0   0.284  -5.4213   1.2962  -1.8119
 43L  HAD1  H   HCR6  0   0.275  -5.0172  -0.7312  -3.1468
 43L  HAH1  H   HCR6  0   0.268  -3.1510  -2.2460  -2.5875
 43L  HAV1  H   HCH1  0   0.314  -1.4183  -2.8908  -1.2031
 43L  HAK1  H   HCH2  0   0.300   0.1096  -1.2626  -2.0688
 43L  HAK2  H   HCH2  0   0.275   0.0491  -0.2805  -0.6130
 43L  HAO1  H   HNH1  0   0.412   1.8582  -2.5647   1.5399
 43L  HAU1  H   HCH1  0   0.283   1.2484  -3.0750  -0.8671
 43L  HAI1  H   HCR6  0   0.279   2.3451   0.0921   0.7914
 43L  HAE1  H   HCR6  0   0.282   5.7431   0.5084  -1.8085
 43L  HAC1  H   HCR6  0   0.272   4.9986  -1.4689  -3.0748
 43L  HAG1  H   HCR6  0   0.264   2.9452  -2.6716  -2.4220

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
 43L  NAM  NAL   aromatic  1.338  0.020  1.338
 43L  NAM  CAT   aromatic  1.316  0.020  1.316
 43L  NAL  NAN   aromatic  1.267  0.020  1.267
 43L  CAT  NAO   single    1.347  0.020  1.347
 43L  CAT  NAW   aromatic  1.337  0.020  1.337
 43L  NAN  NAW   aromatic  1.338  0.020  1.338
 43L  NAO  CAU   single    1.456  0.020  1.456
 43L  NAW  CAV   single    1.452  0.020  1.452
 43L  CAU  CAR   single    1.508  0.020  1.508
 43L  CAU  CAK   single    1.532  0.020  1.532
 43L  CAR  CAG   aromatic  1.390  0.020  1.390
 43L  CAR  CAI   aromatic  1.392  0.020  1.392
 43L  CAG  CAC   aromatic  1.387  0.020  1.387
 43L  CAI  CAP   aromatic  1.386  0.020  1.386
 43L  CAC  CAE   aromatic  1.387  0.020  1.387
 43L  CAV  CAK   single    1.531  0.020  1.531
 43L  CAV  CAS   single    1.507  0.020  1.507
 43L  CAP  CAE   aromatic  1.387  0.020  1.387
 43L  CAP  BRA   single    1.890  0.020  1.890
 43L  CAS  CAH   aromatic  1.387  0.020  1.387
 43L  CAS  CAJ   aromatic  1.393  0.020  1.393
 43L  CAH  CAD   aromatic  1.388  0.020  1.388
 43L  CAJ  CAQ   aromatic  1.384  0.020  1.384
 43L  CAD  CAF   aromatic  1.386  0.020  1.386
 43L  CAQ  CAF   aromatic  1.389  0.020  1.389
 43L  CAQ  BRB   single    1.888  0.020  1.888
 43L  CAJ  HAJ1  single    0.930  0.020  1.080
 43L  CAF  HAF1  single    0.930  0.020  1.080
 43L  CAD  HAD1  single    0.930  0.020  1.080
 43L  CAH  HAH1  single    0.930  0.020  1.080
 43L  CAV  HAV1  single    0.970  0.020  1.090
 43L  CAK  HAK1  single    0.970  0.020  1.090
 43L  CAK  HAK2  single    0.970  0.020  1.090
 43L  NAO  HAO1  single    0.890  0.020  1.040
 43L  CAU  HAU1  single    0.970  0.020  1.090
 43L  CAI  HAI1  single    0.930  0.020  1.080
 43L  CAE  HAE1  single    0.930  0.020  1.080
 43L  CAC  HAC1  single    0.930  0.020  1.080
 43L  CAG  HAG1  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
 43L  HAJ1  CAJ  CAS   120.36  3.000
 43L  HAJ1  CAJ  CAQ   120.35  3.000
 43L  CAS   CAJ  CAQ   119.28  3.000
 43L  CAF   CAQ  BRB   119.28  3.000
 43L  BRB   CAQ  CAJ   119.22  3.000
 43L  CAF   CAQ  CAJ   121.50  3.000
 43L  HAF1  CAF  CAD   120.17  3.000
 43L  HAF1  CAF  CAQ   121.16  3.000
 43L  CAD   CAF  CAQ   118.67  3.000
 43L  HAD1  CAD  CAH   120.02  3.000
 43L  HAD1  CAD  CAF   119.42  3.000
 43L  CAH   CAD  CAF   120.56  3.000
 43L  HAH1  CAH  CAS   119.97  3.000
 43L  HAH1  CAH  CAD   119.81  3.000
 43L  CAS   CAH  CAD   120.22  3.000
 43L  CAV   CAS  CAH   119.70  3.000
 43L  CAH   CAS  CAJ   119.76  3.000
 43L  CAV   CAS  CAJ   120.51  3.000
 43L  HAV1  CAV  NAW   108.01  3.000
 43L  HAV1  CAV  CAK   109.22  3.000
 43L  NAW   CAV  CAK   106.80  3.000
 43L  HAV1  CAV  CAS   109.09  3.000
 43L  CAK   CAV  CAS   111.92  3.000
 43L  NAW   CAV  CAS   111.69  3.000
 43L  HAK2  CAK  HAK1  107.28  3.000
 43L  HAK2  CAK  CAU   109.22  3.000
 43L  HAK1  CAK  CAU   109.16  3.000
 43L  HAK2  CAK  CAV   110.09  3.000
 43L  HAK1  CAK  CAV   108.28  3.000
 43L  CAU   CAK  CAV   112.67  3.000
 43L  CAT   NAW  NAN   108.11  3.000
 43L  NAN   NAW  CAV   125.51  3.000
 43L  CAT   NAW  CAV   126.26  3.000
 43L  NAL   NAN  NAW   106.29  3.000
 43L  NAM   NAL  NAN   112.18  3.000
 43L  CAT   NAM  NAL   105.27  3.000
 43L  NAO   CAT  NAM   129.36  3.000
 43L  NAO   CAT  NAW   122.49  3.000
 43L  NAM   CAT  NAW   108.14  3.000
 43L  HAO1  NAO  CAU   117.15  3.000
 43L  HAO1  NAO  CAT   115.54  3.000
 43L  CAU   NAO  CAT   117.37  3.000
 43L  HAU1  CAU  CAR   108.44  3.000
 43L  HAU1  CAU  NAO   110.46  3.000
 43L  CAR   CAU  NAO   110.40  3.000
 43L  HAU1  CAU  CAK   108.70  3.000
 43L  CAR   CAU  CAK   110.10  3.000
 43L  NAO   CAU  CAK   108.72  3.000
 43L  CAG   CAR  CAI   119.58  3.000
 43L  CAI   CAR  CAU   120.46  3.000
 43L  CAG   CAR  CAU   119.92  3.000
 43L  HAI1  CAI  CAP   120.72  3.000
 43L  HAI1  CAI  CAR   119.96  3.000
 43L  CAP   CAI  CAR   119.32  3.000
 43L  CAE   CAP  BRA   119.25  3.000
 43L  BRA   CAP  CAI   119.12  3.000
 43L  CAE   CAP  CAI   121.63  3.000
 43L  HAE1  CAE  CAC   120.20  3.000
 43L  HAE1  CAE  CAP   121.25  3.000
 43L  CAC   CAE  CAP   118.55  3.000
 43L  HAC1  CAC  CAG   119.99  3.000
 43L  HAC1  CAC  CAE   119.44  3.000
 43L  CAG   CAC  CAE   120.57  3.000
 43L  HAG1  CAG  CAC   119.88  3.000
 43L  HAG1  CAG  CAR   119.77  3.000
 43L  CAC   CAG  CAR   120.35  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
 43L  CONST_01  CAD   CAH  CAS  CAJ    0.00   0.0  0
 43L  CONST_02  CAD   CAF  CAQ  CAJ    0.00   0.0  0
 43L  CONST_03  CAH   CAS  CAJ  CAQ    0.00   0.0  0
 43L  CONST_04  CAH   CAD  CAF  CAQ    0.00   0.0  0
 43L  CONST_05  CAS   CAH  CAD  CAF    0.00   0.0  0
 43L  CONST_06  CAS   CAJ  CAQ  CAF    0.00   0.0  0
 43L  CONST_07  NAL   NAM  CAT  NAW    0.00   0.0  0
 43L  CONST_08  NAM   NAL  NAN  NAW    0.00   0.0  0
 43L  CONST_09  CAT   NAM  NAL  NAN    0.00   0.0  0
 43L  CONST_10  NAM   CAT  NAW  NAN    0.00   0.0  0
 43L  CONST_11  CAT   NAW  NAN  NAL    0.00   0.0  0
 43L  CONST_12  CAE   CAC  CAG  CAR    0.00   0.0  0
 43L  CONST_13  CAE   CAP  CAI  CAR    0.00   0.0  0
 43L  CONST_14  CAC   CAG  CAR  CAI    0.00   0.0  0
 43L  CONST_15  CAC   CAE  CAP  CAI    0.00   0.0  0
 43L  CONST_16  CAG   CAR  CAI  CAP    0.00   0.0  0
 43L  CONST_17  CAG   CAC  CAE  CAP    0.00   0.0  0
 43L  CONST_18  CAV   CAS  CAJ  CAQ  180.00   0.0  0
 43L  CONST_19  CAV   CAS  CAH  CAD  180.00   0.0  0
 43L  CONST_20  CAC   CAG  CAR  CAU  180.00   0.0  0
 43L  CONST_21  CAP   CAI  CAR  CAU  180.00   0.0  0
 43L  CONST_22  CAS   CAJ  CAQ  BRB  180.00   0.0  0
 43L  CONST_23  CAD   CAF  CAQ  BRB  180.00   0.0  0
 43L  CONST_24  BRA   CAP  CAI  CAR  180.00   0.0  0
 43L  CONST_25  CAC   CAE  CAP  BRA  180.00   0.0  0
 43L  CONST_26  HAH1  CAH  CAS  CAJ  180.00   0.0  0
 43L  CONST_27  HAF1  CAF  CAQ  CAJ  180.00   0.0  0
 43L  CONST_28  HAD1  CAD  CAF  CAQ  180.00   0.0  0
 43L  CONST_29  HAJ1  CAJ  CAQ  CAF  180.00   0.0  0
 43L  CONST_30  HAG1  CAG  CAR  CAU    0.00   0.0  0
 43L  CONST_31  HAI1  CAI  CAR  CAU    0.00   0.0  0
 43L  CONST_32  HAC1  CAC  CAG  CAR  180.00   0.0  0
 43L  CONST_33  HAE1  CAE  CAP  CAI  180.00   0.0  0
 43L  Var_01    CAU   NAO  CAT  NAW  -16.42  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 43L  chir_01  CAV  NAW  CAK  CAS  positiv
 43L  chir_02  CAU  NAO  CAR  CAK  positiv

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
 43L  plan-1  CAJ   0.020
 43L  plan-1  CAQ   0.020
 43L  plan-1  BRB   0.020
 43L  plan-1  CAF   0.020
 43L  plan-1  CAD   0.020
 43L  plan-1  CAH   0.020
 43L  plan-1  CAS   0.020
 43L  plan-1  CAV   0.020
 43L  plan-1  HAJ1  0.020
 43L  plan-1  HAF1  0.020
 43L  plan-1  HAD1  0.020
 43L  plan-1  HAH1  0.020
 43L  plan-2  CAU   0.020
 43L  plan-2  CAR   0.020
 43L  plan-2  CAI   0.020
 43L  plan-2  CAP   0.020
 43L  plan-2  BRA   0.020
 43L  plan-2  CAE   0.020
 43L  plan-2  CAC   0.020
 43L  plan-2  CAG   0.020
 43L  plan-2  HAI1  0.020
 43L  plan-2  HAE1  0.020
 43L  plan-2  HAC1  0.020
 43L  plan-2  HAG1  0.020
 43L  plan-3  CAV   0.020
 43L  plan-3  NAW   0.020
 43L  plan-3  NAN   0.020
 43L  plan-3  NAL   0.020
 43L  plan-3  NAM   0.020
 43L  plan-3  CAT   0.020
 43L  plan-3  NAO   0.020

