# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 06:25:24 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O
#
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
 YE5  YE5  1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone  ligand  39  23  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YE5
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
 YE5  CAA  C  CH3   0  -0.679  -2.1210   4.6605   0.8874
 YE5  CAB  C  CH3   0  -0.781  -2.1650  -4.0774  -0.6405
 YE5  CAD  C  CR16  0  -0.228   1.5954   2.1036  -1.8113
 YE5  CAE  C  CR16  0  -0.280   0.3134   1.7146  -1.4547
 YE5  CAF  C  CR16  0  -0.295   2.7013   1.4568  -1.2827
 YE5  CAG  C  CR16  0  -0.254  -3.7623  -0.7594   0.4978
 YE5  CAH  C  CR16  0  -0.371  -3.4707   0.5813   0.6538
 YE5  CAI  C  CR16  0  -0.344   1.2336   0.0137  -0.0356
 YE5  CAJ  C  CR16  0  -0.330  -1.5547  -1.1525  -0.3289
 YE5  CAK  C  CH2   0  -0.196  -2.7896   3.3077   0.9090
 YE5  CAR  C  CR6   0  -0.031  -2.8122  -1.6560   0.0083
 YE5  CAS  C  CR6   0   0.116   0.1197   0.6609  -0.5611
 YE5  CAT  C  CR6   0   0.067   2.5233   0.4035  -0.3895
 YE5  CAU  C  CR6   0   0.375  -2.2081   1.0703   0.3110
 YE5  CAV  C  CR6   0  -0.030  -1.2349   0.1900  -0.1962
 YE5  CAW  C  CR5   0   0.363   3.6742  -0.2888   0.1819
 YE5  NAL  N  NR15  0  -0.224   5.5708  -0.8543   0.6598
 YE5  NAM  N  N     0  -0.266   4.9336   0.0277  -0.0589
 YE5  NAN  N  N     0  -0.339   3.5921  -1.3353   1.0254
 YE5  NAO  N  N     0  -0.055   4.8052  -1.6730   1.3120
 YE5  OAC  O  O     0  -0.413  -4.3157  -3.4525   0.1026
 YE5  OAP  O  O2    0  -0.450  -1.8432   2.3449   0.4517
 YE5  H1   H  HCH3  0   0.237  -1.8026   4.9306  -0.1192
 YE5  H2   H  HCH3  0   0.239  -2.8289   5.4143   1.2305
 YE5  H3   H  HCH3  0   0.237  -1.2541   4.6884   1.5474
 YE5  H4   H  HCH3  0   0.253  -1.1324  -3.7591  -0.5352
 YE5  H5   H  HCH3  0   0.270  -2.2932  -5.0209  -0.1119
 YE5  H6   H  HCH3  0   0.275  -2.3472  -4.2696  -1.7004
 YE5  H7   H  HCR6  0   0.265   1.7328   2.9175  -2.5105
 YE5  H8   H  HCR6  0   0.256  -0.5369   2.2232  -1.8882
 YE5  H9   H  HCR6  0   0.263   3.6970   1.7715  -1.5657
 YE5  H10  H  HCR6  0   0.269  -4.7479  -1.1119   0.7702
 YE5  H11  H  HCR6  0   0.288  -4.2327   1.2363   1.0527
 YE5  H12  H  HCR6  0   0.262   1.0947  -0.7970   0.6690
 YE5  H13  H  HCR6  0   0.261  -0.7904  -1.8058  -0.7292
 YE5  H14  H  HCH2  0   0.232  -3.1187   3.0561   1.9217
 YE5  H15  H  HCH2  0   0.233  -3.6708   3.3031   0.2600
 YE5  H16  H  HNR5  0   0.459   6.5805  -0.9002   0.7098
 YE5  CAQ  C  C     0   0.349  -3.1837  -3.0827  -0.1470

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
 YE5  CAA  CAK  single    1.509  0.020  1.509
 YE5  CAK  OAP  single    1.425  0.020  1.425
 YE5  OAP  CAU  single    1.333  0.020  1.333
 YE5  CAH  CAU  aromatic  1.397  0.020  1.397
 YE5  CAH  CAG  aromatic  1.381  0.020  1.381
 YE5  CAU  CAV  aromatic  1.407  0.020  1.407
 YE5  CAG  CAR  aromatic  1.395  0.020  1.395
 YE5  CAV  CAS  single    1.480  0.020  1.480
 YE5  CAV  CAJ  aromatic  1.386  0.020  1.386
 YE5  CAE  CAS  aromatic  1.395  0.020  1.395
 YE5  CAE  CAD  aromatic  1.386  0.020  1.386
 YE5  CAS  CAI  aromatic  1.391  0.020  1.391
 YE5  CAR  CAJ  aromatic  1.396  0.020  1.396
 YE5  CAR  CAQ  single    1.482  0.020  1.482
 YE5  CAD  CAF  aromatic  1.386  0.020  1.386
 YE5  OAC  CAQ  double    1.217  0.020  1.217
 YE5  CAI  CAT  aromatic  1.393  0.020  1.393
 YE5  CAQ  CAB  single    1.507  0.020  1.507
 YE5  CAF  CAT  aromatic  1.392  0.020  1.392
 YE5  CAT  CAW  single    1.460  0.020  1.460
 YE5  CAW  NAN  aromatic  1.347  0.020  1.347
 YE5  CAW  NAM  aromatic  1.321  0.020  1.321
 YE5  NAN  NAO  aromatic  1.291  0.020  1.291
 YE5  NAM  NAL  aromatic  1.304  0.020  1.304
 YE5  NAO  NAL  aromatic  1.297  0.020  1.297
 YE5  CAA  H1   single    0.970  0.020  1.090
 YE5  CAA  H2   single    0.970  0.020  1.090
 YE5  CAA  H3   single    0.970  0.020  1.090
 YE5  CAB  H4   single    0.970  0.020  1.090
 YE5  CAB  H5   single    0.970  0.020  1.090
 YE5  CAB  H6   single    0.970  0.020  1.090
 YE5  CAD  H7   single    0.930  0.020  1.080
 YE5  CAE  H8   single    0.930  0.020  1.080
 YE5  CAF  H9   single    0.930  0.020  1.080
 YE5  CAG  H10  single    0.930  0.020  1.080
 YE5  CAH  H11  single    0.930  0.020  1.080
 YE5  CAI  H12  single    0.930  0.020  1.080
 YE5  CAJ  H13  single    0.930  0.020  1.080
 YE5  CAK  H14  single    0.970  0.020  1.090
 YE5  CAK  H15  single    0.970  0.020  1.090
 YE5  NAL  H16  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
 YE5  H3   CAA  H2   107.96  3.000
 YE5  H3   CAA  H1   108.70  3.000
 YE5  H2   CAA  H1   108.01  3.000
 YE5  H3   CAA  CAK  111.51  3.000
 YE5  H2   CAA  CAK  109.14  3.000
 YE5  H1   CAA  CAK  111.40  3.000
 YE5  H6   CAB  H5   107.38  3.000
 YE5  H6   CAB  H4   107.72  3.000
 YE5  H5   CAB  H4   108.60  3.000
 YE5  H6   CAB  CAQ  108.73  3.000
 YE5  H5   CAB  CAQ  109.47  3.000
 YE5  H4   CAB  CAQ  114.69  3.000
 YE5  H7   CAD  CAF  119.76  3.000
 YE5  H7   CAD  CAE  119.66  3.000
 YE5  CAF  CAD  CAE  120.59  3.000
 YE5  H8   CAE  CAS  120.18  3.000
 YE5  H8   CAE  CAD  119.47  3.000
 YE5  CAS  CAE  CAD  120.34  3.000
 YE5  H9   CAF  CAT  120.36  3.000
 YE5  H9   CAF  CAD  119.93  3.000
 YE5  CAT  CAF  CAD  119.71  3.000
 YE5  H10  CAG  CAR  119.97  3.000
 YE5  H10  CAG  CAH  118.70  3.000
 YE5  CAR  CAG  CAH  121.32  3.000
 YE5  H11  CAH  CAU  121.04  3.000
 YE5  H11  CAH  CAG  118.76  3.000
 YE5  CAU  CAH  CAG  120.20  3.000
 YE5  H12  CAI  CAT  119.56  3.000
 YE5  H12  CAI  CAS  119.43  3.000
 YE5  CAT  CAI  CAS  121.01  3.000
 YE5  H13  CAJ  CAV  117.20  3.000
 YE5  H13  CAJ  CAR  120.51  3.000
 YE5  CAV  CAJ  CAR  122.27  3.000
 YE5  H15  CAK  H14  107.80  3.000
 YE5  H15  CAK  OAP  109.97  3.000
 YE5  H14  CAK  OAP  109.95  3.000
 YE5  H15  CAK  CAA  110.61  3.000
 YE5  H14  CAK  CAA  110.65  3.000
 YE5  OAP  CAK  CAA  107.86  3.000
 YE5  CAQ  CAR  CAJ  123.20  3.000
 YE5  CAQ  CAR  CAG  118.99  3.000
 YE5  CAJ  CAR  CAG  117.80  3.000
 YE5  CAV  CAS  CAI  119.45  3.000
 YE5  CAI  CAS  CAE  118.82  3.000
 YE5  CAV  CAS  CAE  121.70  3.000
 YE5  CAW  CAT  CAI  119.86  3.000
 YE5  CAW  CAT  CAF  120.60  3.000
 YE5  CAI  CAT  CAF  119.54  3.000
 YE5  OAP  CAU  CAV  116.55  3.000
 YE5  CAV  CAU  CAH  119.65  3.000
 YE5  OAP  CAU  CAH  123.79  3.000
 YE5  CAU  CAV  CAS  121.53  3.000
 YE5  CAS  CAV  CAJ  119.71  3.000
 YE5  CAU  CAV  CAJ  118.74  3.000
 YE5  NAN  CAW  NAM  111.01  3.000
 YE5  NAM  CAW  CAT  124.53  3.000
 YE5  NAN  CAW  CAT  124.46  3.000
 YE5  H16  NAL  NAO  122.38  3.000
 YE5  H16  NAL  NAM  123.06  3.000
 YE5  NAO  NAL  NAM  114.56  3.000
 YE5  NAL  NAM  CAW  101.74  3.000
 YE5  NAO  NAN  CAW  106.56  3.000
 YE5  NAN  NAO  NAL  106.14  3.000
 YE5  CAU  OAP  CAK  119.86  3.000
 YE5  OAC  CAQ  CAR  120.27  3.000
 YE5  OAC  CAQ  CAB  119.71  3.000
 YE5  CAR  CAQ  CAB  120.01  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
 YE5  CONST_01  CAV  CAS  CAE  CAD   180.00   0.0  0
 YE5  CONST_02  CAI  CAS  CAE  CAD     0.00   0.0  0
 YE5  CONST_03  CAI  CAT  CAF  CAD     0.00   0.0  0
 YE5  CONST_04  CAW  CAT  CAF  CAD   180.00   0.0  0
 YE5  CONST_07  CAT  CAI  CAS  CAE     0.00   0.0  0
 YE5  CONST_08  CAT  CAF  CAD  CAE     0.00   0.0  0
 YE5  CONST_09  CAS  CAE  CAD  CAF     0.00   0.0  0
 YE5  CONST_10  CAS  CAI  CAT  CAF     0.00   0.0  0
 YE5  CONST_11  NAN  CAW  CAT  CAF   180.00   0.0  0
 YE5  CONST_12  NAM  CAW  CAT  CAF     0.00   0.0  0
 YE5  CONST_13  CAV  CAU  CAH  CAG     0.00   0.0  0
 YE5  CONST_14  CAV  CAJ  CAR  CAG     0.00   0.0  0
 YE5  CONST_15  CAS  CAV  CAU  CAH   180.00   0.0  0
 YE5  CONST_16  CAJ  CAV  CAU  CAH     0.00   0.0  0
 YE5  CONST_17  CAJ  CAR  CAG  CAH     0.00   0.0  0
 YE5  CONST_20  NAN  CAW  CAT  CAI     0.00   0.0  0
 YE5  CONST_21  NAM  CAW  CAT  CAI   180.00   0.0  0
 YE5  CONST_22  CAU  CAH  CAG  CAR     0.00   0.0  0
 YE5  CONST_23  CAU  CAV  CAJ  CAR     0.00   0.0  0
 YE5  CONST_24  CAS  CAV  CAJ  CAR   180.00   0.0  0
 YE5  CONST_25  CAW  CAT  CAI  CAS   180.00   0.0  0
 YE5  CONST_26  CAV  CAS  CAI  CAT   180.00   0.0  0
 YE5  CONST_27  NAO  NAN  CAW  CAT   180.00   0.0  0
 YE5  CONST_28  NAL  NAM  CAW  CAT   180.00   0.0  0
 YE5  CONST_29  NAL  NAO  NAN  CAW     0.00   0.0  0
 YE5  CONST_30  NAO  NAL  NAM  CAW     0.00   0.0  0
 YE5  CONST_31  NAN  CAW  NAM  NAL     0.00   0.0  0
 YE5  CONST_32  NAO  NAN  CAW  NAM     0.00   0.0  0
 YE5  CONST_33  NAN  NAO  NAL  NAM     0.00   0.0  0
 YE5  CONST_34  OAP  CAU  CAH  CAG   180.00   0.0  0
 YE5  CONST_35  CAQ  CAR  CAG  CAH   180.00   0.0  0
 YE5  CONST_36  OAP  CAU  CAV  CAJ   180.00   0.0  0
 YE5  CONST_37  CAV  CAJ  CAR  CAQ   180.00   0.0  0
 YE5  CONST_38  OAP  CAU  CAV  CAS     0.00   0.0  0
 YE5  CONST_39  H12  CAI  CAS  CAE   180.00   0.0  0
 YE5  CONST_40  H9   CAF  CAD  CAE   180.00   0.0  0
 YE5  CONST_41  H8   CAE  CAD  CAF   180.00   0.0  0
 YE5  CONST_42  H13  CAJ  CAR  CAG   180.00   0.0  0
 YE5  CONST_43  H10  CAG  CAR  CAJ   180.00   0.0  0
 YE5  CONST_44  H11  CAH  CAG  CAR   180.00   0.0  0
 YE5  CONST_45  H7   CAD  CAE  CAS   180.00   0.0  0
 YE5  CONST_46  H16  NAL  NAM  CAW   180.00   0.0  0
 YE5  Var_01    CAG  CAR  CAQ  CAB  -178.45  30.0  2
 YE5  Var_02    CAV  CAU  OAP  CAK   177.49  30.0  2
 YE5  Var_03    H4   CAB  CAQ  CAR    19.94  30.0  3
 YE5  Var_04    H14  CAK  OAP  CAU    62.66  30.0  2
 YE5  Var_05    H1   CAA  CAK  OAP    60.62  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
 YE5  plan-1  CAT  0.020
 YE5  plan-1  CAW  0.020
 YE5  plan-1  NAL  0.020
 YE5  plan-1  NAM  0.020
 YE5  plan-1  NAN  0.020
 YE5  plan-1  NAO  0.020
 YE5  plan-1  H16  0.020
 YE5  plan-2  CAD  0.020
 YE5  plan-2  CAE  0.020
 YE5  plan-2  CAF  0.020
 YE5  plan-2  CAI  0.020
 YE5  plan-2  CAS  0.020
 YE5  plan-2  CAT  0.020
 YE5  plan-2  CAV  0.020
 YE5  plan-2  CAW  0.020
 YE5  plan-2  H7   0.020
 YE5  plan-2  H8   0.020
 YE5  plan-2  H9   0.020
 YE5  plan-2  H12  0.020
 YE5  plan-3  CAG  0.020
 YE5  plan-3  CAH  0.020
 YE5  plan-3  CAJ  0.020
 YE5  plan-3  CAR  0.020
 YE5  plan-3  CAS  0.020
 YE5  plan-3  CAU  0.020
 YE5  plan-3  CAV  0.020
 YE5  plan-3  OAP  0.020
 YE5  plan-3  H10  0.020
 YE5  plan-3  H11  0.020
 YE5  plan-3  H13  0.020
 YE5  plan-3  CAQ  0.020
 YE5  plan-4  CAB  0.020
 YE5  plan-4  CAR  0.020
 YE5  plan-4  OAC  0.020
 YE5  plan-4  CAQ  0.020

