# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 18:44:09 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(CNc2n[nH]c(n2)c3occc3)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
 7SB  7SB  N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine  ligand  30  19  .  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_7SB
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
 7SB  CL    CL  CL    0  -0.131  -6.7008   0.7792  -0.4190
 7SB  CAB   C   CR15  0  -0.327   6.3996   1.7676  -0.0463
 7SB  CAC   C   CR15  0   0.005   6.7355   0.4685  -0.2350
 7SB  CAD   C   CR15  0  -0.355   4.9804   1.7992   0.0541
 7SB  CAE   C   CR16  0  -0.199  -4.2324   0.1181  -1.2941
 7SB  CAF   C   CR16  0  -0.196  -4.6517  -0.1577   1.0678
 7SB  CAG   C   CR16  0  -0.288  -2.9391  -0.3413  -1.1093
 7SB  CAH   C   CR16  0  -0.312  -3.3512  -0.6183   1.2318
 7SB  CAI   C   CH2   0  -0.340  -1.0732  -1.2077   0.3334
 7SB  NAJ   N   NR15  0  -0.487   3.0080  -1.3848  -0.1965
 7SB  NAK   N   N     0  -0.514   2.1268   0.5788   0.0789
 7SB  NAL   N   NH1   0  -0.684  -0.1409  -0.1258   0.0897
 7SB  NAM   N   N     0  -0.318   1.6823  -1.6150  -0.1285
 7SB  OAN   O   O     0  -0.412   5.6312  -0.3023  -0.2580
 7SB  CAO   C   CR6   0  -0.053  -5.0792   0.2054  -0.1973
 7SB  CAP   C   CR6   0   0.091  -2.4835  -0.7195   0.1520
 7SB  CAQ   C   CR5   0   0.422   3.2594  -0.0832  -0.0652
 7SB  CAR   C   CR5   0   0.344   4.5698   0.5114  -0.0822
 7SB  CAS   C   CR5   0   0.523   1.1954  -0.4003   0.0279
 7SB  HAC   H   HCR5  0   0.288   7.6790  -0.0357  -0.3652
 7SB  HAD   H   HCR5  0   0.272   4.3486   2.6586   0.2083
 7SB  HAE   H   HCR6  0   0.280  -4.5776   0.4017  -2.2790
 7SB  HAF   H   HCR6  0   0.280  -5.3161  -0.0822   1.9178
 7SB  HAG   H   HCR6  0   0.263  -2.2768  -0.4094  -1.9635
 7SB  HAH   H   HCR6  0   0.265  -3.0139  -0.8992   2.2220
 7SB  HAI   H   HCH2  0   0.258  -0.8666  -2.0046  -0.3833
 7SB  HAIA  H   HCH2  0   0.241  -0.9537  -1.6426   1.3329
 7SB  HNAL  H   HNH1  0   0.384  -0.3527   0.7327   0.5758
 7SB  HNAJ  H   HNR5  0   0.427   3.6532  -2.1496  -0.3199
 7SB  HAB   H   HCR5  0   0.274   7.0792   2.6014   0.0141

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
 7SB  CL   CAO   single    1.734  0.020  1.734
 7SB  CAD  CAB   aromatic  1.423  0.020  1.423
 7SB  CAB  CAC   aromatic  1.355  0.020  1.355
 7SB  CAB  HAB   single    0.930  0.020  1.080
 7SB  OAN  CAC   aromatic  1.347  0.020  1.347
 7SB  CAC  HAC   single    0.930  0.020  1.080
 7SB  CAD  CAR   aromatic  1.359  0.020  1.359
 7SB  CAD  HAD   single    0.930  0.020  1.080
 7SB  CAO  CAE   aromatic  1.388  0.020  1.388
 7SB  CAE  CAG   aromatic  1.385  0.020  1.385
 7SB  CAE  HAE   single    0.930  0.020  1.080
 7SB  CAO  CAF   aromatic  1.384  0.020  1.384
 7SB  CAF  CAH   aromatic  1.389  0.020  1.389
 7SB  CAF  HAF   single    0.930  0.020  1.080
 7SB  CAG  CAP   aromatic  1.393  0.020  1.393
 7SB  CAG  HAG   single    0.930  0.020  1.080
 7SB  CAH  CAP   aromatic  1.389  0.020  1.389
 7SB  CAH  HAH   single    0.930  0.020  1.080
 7SB  CAP  CAI   single    1.503  0.020  1.503
 7SB  CAI  NAL   single    1.449  0.020  1.449
 7SB  CAI  HAI   single    0.970  0.020  1.090
 7SB  CAI  HAIA  single    0.970  0.020  1.090
 7SB  NAM  NAJ   aromatic  1.347  0.020  1.347
 7SB  CAQ  NAJ   aromatic  1.332  0.020  1.332
 7SB  CAS  NAK   aromatic  1.352  0.020  1.352
 7SB  NAK  CAQ   aromatic  1.320  0.020  1.320
 7SB  NAL  CAS   single    1.366  0.020  1.366
 7SB  NAL  HNAL  single    0.890  0.020  1.040
 7SB  CAS  NAM   aromatic  1.318  0.020  1.318
 7SB  CAR  OAN   aromatic  1.349  0.020  1.349
 7SB  CAQ  CAR   single    1.439  0.020  1.439
 7SB  NAJ  HNAJ  single    0.860  0.020  1.020

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
 7SB  HAB   CAB  CAD  127.44  3.000
 7SB  HAB   CAB  CAC  126.41  3.000
 7SB  CAD   CAB  CAC  106.16  3.000
 7SB  HAC   CAC  OAN  116.61  3.000
 7SB  HAC   CAC  CAB  133.03  3.000
 7SB  OAN   CAC  CAB  110.36  3.000
 7SB  HAD   CAD  CAR  126.38  3.000
 7SB  HAD   CAD  CAB  127.77  3.000
 7SB  CAR   CAD  CAB  105.86  3.000
 7SB  HAE   CAE  CAO  120.55  3.000
 7SB  HAE   CAE  CAG  120.43  3.000
 7SB  CAO   CAE  CAG  119.02  3.000
 7SB  HAF   CAF  CAO  120.69  3.000
 7SB  HAF   CAF  CAH  120.36  3.000
 7SB  CAO   CAF  CAH  118.95  3.000
 7SB  HAG   CAG  CAP  119.79  3.000
 7SB  HAG   CAG  CAE  119.13  3.000
 7SB  CAP   CAG  CAE  121.07  3.000
 7SB  HAH   CAH  CAP  119.83  3.000
 7SB  HAH   CAH  CAF  119.04  3.000
 7SB  CAP   CAH  CAF  121.14  3.000
 7SB  HAIA  CAI  HAI  106.76  3.000
 7SB  HAIA  CAI  CAP  109.94  3.000
 7SB  HAI   CAI  CAP  109.60  3.000
 7SB  HAIA  CAI  NAL  112.29  3.000
 7SB  HAI   CAI  NAL  108.24  3.000
 7SB  CAP   CAI  NAL  109.93  3.000
 7SB  HNAJ  NAJ  CAQ  129.24  3.000
 7SB  HNAJ  NAJ  NAM  120.42  3.000
 7SB  CAQ   NAJ  NAM  110.34  3.000
 7SB  CAS   NAK  CAQ  102.94  3.000
 7SB  HNAL  NAL  CAS  113.47  3.000
 7SB  HNAL  NAL  CAI  114.79  3.000
 7SB  CAS   NAL  CAI  119.15  3.000
 7SB  CAS   NAM  NAJ  102.25  3.000
 7SB  CAR   OAN  CAC  107.32  3.000
 7SB  CAF   CAO  CAE  121.15  3.000
 7SB  CAF   CAO  CL   119.50  3.000
 7SB  CAE   CAO  CL   119.35  3.000
 7SB  CAI   CAP  CAH  121.05  3.000
 7SB  CAI   CAP  CAG  120.27  3.000
 7SB  CAH   CAP  CAG  118.67  3.000
 7SB  CAR   CAQ  NAK  125.14  3.000
 7SB  CAR   CAQ  NAJ  125.05  3.000
 7SB  NAK   CAQ  NAJ  109.81  3.000
 7SB  CAQ   CAR  OAN  117.96  3.000
 7SB  CAQ   CAR  CAD  131.73  3.000
 7SB  OAN   CAR  CAD  110.31  3.000
 7SB  NAM   CAS  NAL  123.52  3.000
 7SB  NAM   CAS  NAK  114.66  3.000
 7SB  NAL   CAS  NAK  121.79  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
 7SB  CONST_01  OAN   CAR  CAD  CAB     0.00   0.0  0
 7SB  CONST_02  CAQ   CAR  CAD  CAB   180.00   0.0  0
 7SB  CONST_03  CAR   OAN  CAC  CAB     0.00   0.0  0
 7SB  CONST_04  CAR   CAD  CAB  CAC     0.00   0.0  0
 7SB  CONST_05  CAD   CAR  OAN  CAC     0.00   0.0  0
 7SB  CONST_06  CAQ   CAR  OAN  CAC   180.00   0.0  0
 7SB  CONST_07  OAN   CAC  CAB  CAD     0.00   0.0  0
 7SB  CONST_08  NAJ   CAQ  CAR  CAD   180.00   0.0  0
 7SB  CONST_09  NAK   CAQ  CAR  CAD     0.00   0.0  0
 7SB  CONST_10  CAH   CAF  CAO  CAE     0.00   0.0  0
 7SB  CONST_11  CAH   CAP  CAG  CAE     0.00   0.0  0
 7SB  CONST_12  CAG   CAE  CAO  CAF     0.00   0.0  0
 7SB  CONST_13  CAG   CAP  CAH  CAF     0.00   0.0  0
 7SB  CONST_14  NAK   CAS  NAM  NAJ     0.00   0.0  0
 7SB  CONST_15  CAS   NAK  CAQ  NAJ     0.00   0.0  0
 7SB  CONST_16  OAN   CAR  CAQ  NAJ     0.00   0.0  0
 7SB  CONST_17  NAM   NAJ  CAQ  NAK     0.00   0.0  0
 7SB  CONST_18  OAN   CAR  CAQ  NAK   180.00   0.0  0
 7SB  CONST_19  CAR   CAQ  NAJ  NAM   180.00   0.0  0
 7SB  CONST_20  CAQ   NAK  CAS  NAM     0.00   0.0  0
 7SB  CONST_21  CAP   CAG  CAE  CAO     0.00   0.0  0
 7SB  CONST_22  CAP   CAH  CAF  CAO     0.00   0.0  0
 7SB  CONST_23  CAS   NAM  NAJ  CAQ     0.00   0.0  0
 7SB  CONST_24  CAS   NAK  CAQ  CAR   180.00   0.0  0
 7SB  CONST_25  CAG   CAE  CAO  CL    180.00   0.0  0
 7SB  CONST_26  CAH   CAF  CAO  CL    180.00   0.0  0
 7SB  CONST_27  CAI   CAP  CAG  CAE   180.00   0.0  0
 7SB  CONST_28  CAI   CAP  CAH  CAF   180.00   0.0  0
 7SB  CONST_29  NAL   CAS  NAM  NAJ   180.00   0.0  0
 7SB  CONST_30  CAQ   NAK  CAS  NAL   180.00   0.0  0
 7SB  CONST_31  HAD   CAD  CAB  CAC   180.00   0.0  0
 7SB  CONST_32  HAC   CAC  CAB  CAD   180.00   0.0  0
 7SB  CONST_33  HAF   CAF  CAO  CAE   180.00   0.0  0
 7SB  CONST_34  HAE   CAE  CAO  CAF   180.00   0.0  0
 7SB  CONST_35  HAH   CAH  CAP  CAG   180.00   0.0  0
 7SB  CONST_36  HAG   CAG  CAP  CAH   180.00   0.0  0
 7SB  CONST_37  HNAJ  NAJ  CAQ  NAK   180.00   0.0  0
 7SB  CONST_38  HAB   CAB  CAC  OAN   180.00   0.0  0
 7SB  CONST_39  NAK   CAS  NAL  CAI   180.00   0.0  0
 7SB  Var_01    NAL   CAI  CAP  CAG    67.07  30.0  2
 7SB  Var_02    CAS   NAL  CAI  CAP  -171.37  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
 7SB  plan-1  CAB   0.020
 7SB  plan-1  CAC   0.020
 7SB  plan-1  CAD   0.020
 7SB  plan-1  OAN   0.020
 7SB  plan-1  CAQ   0.020
 7SB  plan-1  CAR   0.020
 7SB  plan-1  HAC   0.020
 7SB  plan-1  HAD   0.020
 7SB  plan-1  HAB   0.020
 7SB  plan-2  NAJ   0.020
 7SB  plan-2  NAK   0.020
 7SB  plan-2  NAL   0.020
 7SB  plan-2  NAM   0.020
 7SB  plan-2  CAQ   0.020
 7SB  plan-2  CAR   0.020
 7SB  plan-2  CAS   0.020
 7SB  plan-2  HNAJ  0.020
 7SB  plan-3  CL    0.020
 7SB  plan-3  CAE   0.020
 7SB  plan-3  CAF   0.020
 7SB  plan-3  CAG   0.020
 7SB  plan-3  CAH   0.020
 7SB  plan-3  CAI   0.020
 7SB  plan-3  CAO   0.020
 7SB  plan-3  CAP   0.020
 7SB  plan-3  HAE   0.020
 7SB  plan-3  HAF   0.020
 7SB  plan-3  HAG   0.020
 7SB  plan-3  HAH   0.020
 7SB  plan-4  CAI   0.020
 7SB  plan-4  NAL   0.020
 7SB  plan-4  CAS   0.020
 7SB  plan-4  HNAL  0.020

