# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 13:13:03 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-2H-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4
#
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
 3X3  3X3  5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-2H-tetrazole  ligand  38  24  .  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_3X3
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
 3X3  CAB   C  CR16  0  -0.298  -4.0749  -1.6786   0.7830
 3X3  CAA   C  CR16  0  -0.246  -5.3895  -2.0315   0.5223
 3X3  CAG   C  CR16  0  -0.250  -6.1560  -1.2897  -0.3670
 3X3  CAH   C  CR16  0  -0.246  -5.6005  -0.1872  -1.0016
 3X3  CAI   C  CR16  0  -0.301  -4.2854   0.1776  -0.7568
 3X3  CAC   C  CR6   0   0.400  -3.5346  -0.5750   0.1354
 3X3  NAD   N  NR5   0  -0.252  -2.1914  -0.2084   0.3894
 3X3  NAJ   N  N     0  -0.267  -1.6786   0.9465   0.0462
 3X3  NAE   N  N     0  -0.063  -1.3347  -1.0005   0.9780
 3X3  NAF   N  N     0  -0.302  -0.2193  -0.3619   1.0397
 3X3  CAK   C  CR5   0   0.360  -0.4321   0.8392   0.4636
 3X3  CAN   C  CR6   0  -0.066   0.5350   1.9293   0.3529
 3X3  CAO   C  CR16  0  -0.264   0.0883   3.2416   0.4821
 3X3  CAP   C  CR16  0  -0.271   0.9635   4.3115   0.3861
 3X3  CAX   C  CR16  0  -0.236   2.3074   4.0635   0.1555
 3X3  CAW   C  CR16  0  -0.383   2.7767   2.7648   0.0139
 3X3  CAV   C  CR6   0   0.393   1.8967   1.6887   0.1058
 3X3  OAU   O  O2    0  -0.454   2.2600   0.4076  -0.0557
 3X3  CAT   C  CH2   0  -0.298   3.6331   0.1043  -0.2696
 3X3  CAS   C  CR5   0   0.357   3.7623  -1.3607  -0.4118
 3X3  OAR   O  O     0  -0.404   3.5572  -2.1251   0.6834
 3X3  CAQ   C  CR15  0  -0.006   3.7302  -3.4106   0.3204
 3X3  CAM   C  CR15  0  -0.377   4.0699  -2.1467  -1.4715
 3X3  CAL   C  CR15  0  -0.329   4.0511  -3.4914  -0.9920
 3X3  HAB   H  HCR6  0   0.289  -3.4848  -2.2531   1.4827
 3X3  HAA   H  HCR6  0   0.272  -5.8158  -2.8898   1.0238
 3X3  HAG   H  HCR6  0   0.269  -7.1824  -1.5687  -0.5631
 3X3  HAH   H  HCR6  0   0.272  -6.1898   0.3937  -1.6978
 3X3  HAI   H  HCR6  0   0.289  -3.8541   1.0326  -1.2577
 3X3  HAO   H  HCR6  0   0.264  -0.9612   3.4215   0.6757
 3X3  HAP   H  HCR6  0   0.261   0.5999   5.3235   0.4982
 3X3  HAX   H  HCR6  0   0.268   3.0083   4.8843   0.0817
 3X3  HAW   H  HCR6  0   0.292   3.8298   2.6107  -0.1756
 3X3  HAT1  H  HCH2  0   0.259   4.0030   0.5774  -1.1838
 3X3  HAT2  H  HCH2  0   0.256   4.2352   0.4744   0.5676
 3X3  HAM   H  HCR5  0   0.267   4.2829  -1.8103  -2.4735
 3X3  HAQ   H  HCR5  0   0.280   3.5942  -4.1537   1.0894
 3X3  HAL   H  HCR5  0   0.266   4.2497  -4.3913  -1.5505

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
 3X3  CAB  CAA   aromatic  1.386  0.020  1.386
 3X3  CAB  CAC   aromatic  1.389  0.020  1.389
 3X3  CAA  CAG   aromatic  1.389  0.020  1.389
 3X3  CAG  CAH   aromatic  1.388  0.020  1.388
 3X3  CAH  CAI   aromatic  1.387  0.020  1.387
 3X3  CAI  CAC   aromatic  1.388  0.020  1.388
 3X3  CAC  NAD   single    1.415  0.020  1.415
 3X3  NAD  NAJ   aromatic  1.309  0.020  1.309
 3X3  NAD  NAE   aromatic  1.307  0.020  1.307
 3X3  NAJ  CAK   aromatic  1.319  0.020  1.319
 3X3  NAE  NAF   aromatic  1.287  0.020  1.287
 3X3  NAF  CAK   aromatic  1.349  0.020  1.349
 3X3  CAK  CAN   single    1.461  0.020  1.461
 3X3  CAN  CAO   aromatic  1.392  0.020  1.392
 3X3  CAN  CAV   aromatic  1.405  0.020  1.405
 3X3  CAO  CAP   aromatic  1.386  0.020  1.386
 3X3  CAP  CAX   aromatic  1.386  0.020  1.386
 3X3  CAX  CAW   aromatic  1.388  0.020  1.388
 3X3  CAW  CAV   aromatic  1.393  0.020  1.393
 3X3  CAV  OAU   single    1.341  0.020  1.341
 3X3  OAU  CAT   single    1.422  0.020  1.422
 3X3  CAT  CAS   single    1.478  0.020  1.478
 3X3  CAS  OAR   aromatic  1.351  0.020  1.351
 3X3  CAS  CAM   aromatic  1.355  0.020  1.355
 3X3  CAM  CAL   aromatic  1.428  0.020  1.428
 3X3  CAQ  CAL   aromatic  1.353  0.020  1.353
 3X3  CAQ  OAR   aromatic  1.347  0.020  1.347
 3X3  CAB  HAB   single    0.930  0.020  1.080
 3X3  CAA  HAA   single    0.930  0.020  1.080
 3X3  CAG  HAG   single    0.930  0.020  1.080
 3X3  CAH  HAH   single    0.930  0.020  1.080
 3X3  CAI  HAI   single    0.930  0.020  1.080
 3X3  CAO  HAO   single    0.930  0.020  1.080
 3X3  CAP  HAP   single    0.930  0.020  1.080
 3X3  CAX  HAX   single    0.930  0.020  1.080
 3X3  CAW  HAW   single    0.930  0.020  1.080
 3X3  CAT  HAT1  single    0.970  0.020  1.090
 3X3  CAT  HAT2  single    0.970  0.020  1.090
 3X3  CAM  HAM   single    0.930  0.020  1.080
 3X3  CAQ  HAQ   single    0.930  0.020  1.080
 3X3  CAL  HAL   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
 3X3  HAB   CAB  CAC   120.79  3.000
 3X3  HAB   CAB  CAA   120.29  3.000
 3X3  CAC   CAB  CAA   118.92  3.000
 3X3  HAA   CAA  CAG   120.22  3.000
 3X3  HAA   CAA  CAB   119.25  3.000
 3X3  CAG   CAA  CAB   120.53  3.000
 3X3  HAG   CAG  CAH   120.12  3.000
 3X3  HAG   CAG  CAA   120.14  3.000
 3X3  CAH   CAG  CAA   119.75  3.000
 3X3  HAH   CAH  CAI   119.28  3.000
 3X3  HAH   CAH  CAG   120.19  3.000
 3X3  CAI   CAH  CAG   120.52  3.000
 3X3  HAI   CAI  CAC   120.74  3.000
 3X3  HAI   CAI  CAH   120.32  3.000
 3X3  CAC   CAI  CAH   118.94  3.000
 3X3  NAD   CAC  CAI   119.23  3.000
 3X3  NAD   CAC  CAB   119.43  3.000
 3X3  CAI   CAC  CAB   121.35  3.000
 3X3  NAE   NAD  NAJ   113.33  3.000
 3X3  NAE   NAD  CAC   123.09  3.000
 3X3  NAJ   NAD  CAC   123.58  3.000
 3X3  CAK   NAJ  NAD   102.44  3.000
 3X3  NAF   NAE  NAD   106.80  3.000
 3X3  CAK   NAF  NAE   106.54  3.000
 3X3  CAN   CAK  NAF   126.31  3.000
 3X3  CAN   CAK  NAJ   122.73  3.000
 3X3  NAF   CAK  NAJ   110.90  3.000
 3X3  CAV   CAN  CAO   119.26  3.000
 3X3  CAV   CAN  CAK   121.80  3.000
 3X3  CAO   CAN  CAK   118.93  3.000
 3X3  HAO   CAO  CAP   119.77  3.000
 3X3  HAO   CAO  CAN   118.97  3.000
 3X3  CAP   CAO  CAN   121.25  3.000
 3X3  HAP   CAP  CAX   120.72  3.000
 3X3  HAP   CAP  CAO   120.21  3.000
 3X3  CAX   CAP  CAO   119.06  3.000
 3X3  HAX   CAX  CAW   118.93  3.000
 3X3  HAX   CAX  CAP   120.25  3.000
 3X3  CAW   CAX  CAP   120.82  3.000
 3X3  HAW   CAW  CAV   121.11  3.000
 3X3  HAW   CAW  CAX   118.73  3.000
 3X3  CAV   CAW  CAX   120.16  3.000
 3X3  OAU   CAV  CAW   123.97  3.000
 3X3  OAU   CAV  CAN   116.57  3.000
 3X3  CAW   CAV  CAN   119.45  3.000
 3X3  CAT   OAU  CAV   118.90  3.000
 3X3  HAT2  CAT  HAT1  107.86  3.000
 3X3  HAT2  CAT  CAS   111.12  3.000
 3X3  HAT1  CAT  CAS   108.59  3.000
 3X3  HAT2  CAT  OAU   110.09  3.000
 3X3  HAT1  CAT  OAU   111.10  3.000
 3X3  CAS   CAT  OAU   108.08  3.000
 3X3  CAM   CAS  OAR   109.89  3.000
 3X3  CAM   CAS  CAT   132.09  3.000
 3X3  OAR   CAS  CAT   118.01  3.000
 3X3  CAQ   OAR  CAS   107.58  3.000
 3X3  HAQ   CAQ  CAL   132.88  3.000
 3X3  HAQ   CAQ  OAR   116.71  3.000
 3X3  CAL   CAQ  OAR   110.41  3.000
 3X3  HAM   CAM  CAL   127.49  3.000
 3X3  HAM   CAM  CAS   126.21  3.000
 3X3  CAL   CAM  CAS   106.30  3.000
 3X3  HAL   CAL  CAM   127.59  3.000
 3X3  HAL   CAL  CAQ   126.59  3.000
 3X3  CAM   CAL  CAQ   105.82  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
 3X3  CONST_01  CAH  CAG  CAA  CAB    0.00   0.0  0
 3X3  CONST_02  CAH  CAI  CAC  CAB    0.00   0.0  0
 3X3  CONST_03  NAJ  NAD  CAC  CAB  180.00   0.0  0
 3X3  CONST_05  CAI  CAC  CAB  CAA    0.00   0.0  0
 3X3  CONST_06  NAD  CAC  CAB  CAA  180.00   0.0  0
 3X3  CONST_07  CAI  CAH  CAG  CAA    0.00   0.0  0
 3X3  CONST_08  CAC  CAB  CAA  CAG    0.00   0.0  0
 3X3  CONST_09  CAC  CAI  CAH  CAG    0.00   0.0  0
 3X3  CONST_10  NAD  CAC  CAI  CAH  180.00   0.0  0
 3X3  CONST_11  NAJ  NAD  CAC  CAI    0.00   0.0  0
 3X3  CONST_12  NAE  NAD  CAC  CAI  180.00   0.0  0
 3X3  CONST_13  CAK  NAJ  NAD  CAC  180.00   0.0  0
 3X3  CONST_14  NAF  NAE  NAD  CAC  180.00   0.0  0
 3X3  CONST_15  NAF  CAK  NAJ  NAD    0.00   0.0  0
 3X3  CONST_16  CAN  CAK  NAJ  NAD  180.00   0.0  0
 3X3  CONST_17  CAK  NAF  NAE  NAD    0.00   0.0  0
 3X3  CONST_18  NAF  NAE  NAD  NAJ    0.00   0.0  0
 3X3  CONST_19  NAE  NAF  CAK  NAJ    0.00   0.0  0
 3X3  CONST_22  CAK  NAJ  NAD  NAE    0.00   0.0  0
 3X3  CONST_23  CAN  CAK  NAF  NAE  180.00   0.0  0
 3X3  CONST_26  CAP  CAO  CAN  CAK  180.00   0.0  0
 3X3  CONST_27  CAW  CAV  CAN  CAK  180.00   0.0  0
 3X3  CONST_28  CAX  CAP  CAO  CAN    0.00   0.0  0
 3X3  CONST_29  CAX  CAW  CAV  CAN    0.00   0.0  0
 3X3  CONST_30  CAW  CAV  CAN  CAO    0.00   0.0  0
 3X3  CONST_31  CAW  CAX  CAP  CAO    0.00   0.0  0
 3X3  CONST_32  CAV  CAN  CAO  CAP    0.00   0.0  0
 3X3  CONST_33  CAV  CAW  CAX  CAP    0.00   0.0  0
 3X3  CONST_34  CAL  CAQ  OAR  CAS    0.00   0.0  0
 3X3  CONST_35  CAQ  CAL  CAM  CAS    0.00   0.0  0
 3X3  CONST_36  CAL  CAM  CAS  OAR    0.00   0.0  0
 3X3  CONST_37  CAM  CAL  CAQ  OAR    0.00   0.0  0
 3X3  CONST_38  CAM  CAS  OAR  CAQ    0.00   0.0  0
 3X3  CONST_39  OAU  CAV  CAN  CAK    0.00   0.0  0
 3X3  CONST_40  OAU  CAV  CAN  CAO  180.00   0.0  0
 3X3  CONST_41  OAU  CAV  CAW  CAX  180.00   0.0  0
 3X3  CONST_42  CAQ  OAR  CAS  CAT  180.00   0.0  0
 3X3  CONST_43  CAL  CAM  CAS  CAT  180.00   0.0  0
 3X3  CONST_44  HAG  CAG  CAA  CAB  180.00   0.0  0
 3X3  CONST_45  HAI  CAI  CAC  CAB  180.00   0.0  0
 3X3  CONST_46  HAH  CAH  CAG  CAA  180.00   0.0  0
 3X3  CONST_47  HAB  CAB  CAA  CAG  180.00   0.0  0
 3X3  CONST_48  HAA  CAA  CAG  CAH  180.00   0.0  0
 3X3  CONST_49  HAO  CAO  CAN  CAK    0.00   0.0  0
 3X3  CONST_50  HAP  CAP  CAO  CAN  180.00   0.0  0
 3X3  CONST_51  HAW  CAW  CAV  CAN  180.00   0.0  0
 3X3  CONST_52  HAX  CAX  CAP  CAO  180.00   0.0  0
 3X3  CONST_53  HAQ  CAQ  OAR  CAS  180.00   0.0  0
 3X3  CONST_54  HAL  CAL  CAM  CAS  180.00   0.0  0
 3X3  CONST_55  HAM  CAM  CAS  OAR  180.00   0.0  0
 3X3  Var_01    CAS  CAT  OAU  CAV  179.86  30.0  3
 3X3  Var_02    OAR  CAS  CAT  OAU  -69.53  30.0  2

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
 3X3  plan-1  CAC  0.020
 3X3  plan-1  NAD  0.020
 3X3  plan-1  NAJ  0.020
 3X3  plan-1  NAE  0.020
 3X3  plan-1  NAF  0.020
 3X3  plan-1  CAK  0.020
 3X3  plan-1  CAN  0.020
 3X3  plan-2  CAT  0.020
 3X3  plan-2  CAS  0.020
 3X3  plan-2  OAR  0.020
 3X3  plan-2  CAQ  0.020
 3X3  plan-2  CAM  0.020
 3X3  plan-2  CAL  0.020
 3X3  plan-2  HAM  0.020
 3X3  plan-2  HAQ  0.020
 3X3  plan-2  HAL  0.020
 3X3  plan-3  CAB  0.020
 3X3  plan-3  CAA  0.020
 3X3  plan-3  CAG  0.020
 3X3  plan-3  CAH  0.020
 3X3  plan-3  CAI  0.020
 3X3  plan-3  CAC  0.020
 3X3  plan-3  NAD  0.020
 3X3  plan-3  HAB  0.020
 3X3  plan-3  HAA  0.020
 3X3  plan-3  HAG  0.020
 3X3  plan-3  HAH  0.020
 3X3  plan-3  HAI  0.020
 3X3  plan-4  CAK  0.020
 3X3  plan-4  CAN  0.020
 3X3  plan-4  CAO  0.020
 3X3  plan-4  CAP  0.020
 3X3  plan-4  CAX  0.020
 3X3  plan-4  CAW  0.020
 3X3  plan-4  CAV  0.020
 3X3  plan-4  OAU  0.020
 3X3  plan-4  HAO  0.020
 3X3  plan-4  HAP  0.020
 3X3  plan-4  HAX  0.020
 3X3  plan-4  HAW  0.020

