# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:44:51 2021
#   Inital geometry file: a 100 line input string
#   Ligand name: 3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl
#
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
 S6Z  S6Z  3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one  ligand  40  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S6Z
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
 S6Z  CAA  C   CH3   0  -0.664  10.1073  80.5213  -0.2428
 S6Z  CAB  C   CH3   0  -0.680   8.9963  79.8550  -2.4003
 S6Z  CAC  C   CH3   0  -0.640   9.7170  71.0527  -3.6087
 S6Z  CAD  C   CH3   0  -0.640  10.7724  72.9780  -4.8298
 S6Z  CAE  C   CH3   0  -0.639  11.2917  72.5887  -2.4081
 S6Z  CAJ  C   CR16  0  -0.165   5.6911  76.5691   0.2252
 S6Z  CAK  C   CR16  0  -0.418   8.0096  76.9105  -1.2598
 S6Z  CAN  C   CH1   0  -0.014   9.3981  79.4194  -1.0021
 S6Z  CAO  C   CR6   0  -0.171   6.4208  77.7359   0.3233
 S6Z  CAP  C   CR6   0  -0.134   6.1250  75.5548  -0.6153
 S6Z  CAQ  C   CR6   0   0.496   7.6014  77.9302  -0.4083
 S6Z  CAR  C   CR6   0   0.464   7.2790  75.7339  -1.3631
 S6Z  CAS  C   CR5   0   0.574   9.0662  73.3789  -3.1056
 S6Z  CAU  C   CR5   0   0.660   7.0992  74.3012  -3.3596
 S6Z  CAV  C   CT    0  -0.237  10.2107  72.4996  -3.4833
 S6Z  NAL  N   N     0  -0.253   8.9674  74.1615  -2.1045
 S6Z  NAT  N   NR5   0  -0.506   7.7294  74.7327  -2.2379
 S6Z  OAI  O   O2    0  -0.462   8.2376  79.0841  -0.2226
 S6Z  OAM  O   O     0  -0.451   7.9688  73.4057  -3.9004
 S6Z  CL1  CL  CL    0  -0.086   5.8837  78.9864   1.3791
 S6Z  CL2  CL  CL    0  -0.089   5.2429  74.0781  -0.6907
 S6Z  H1   H   HCH3  0   0.245  10.3900  80.1961   0.7582
 S6Z  H2   H   HCH3  0   0.239  11.0169  80.7996  -0.7738
 S6Z  H3   H   HCH3  0   0.234   9.4811  81.4108  -0.1592
 S6Z  H4   H   HCH3  0   0.244   8.4907  79.0680  -2.9602
 S6Z  H5   H   HCH3  0   0.238   8.3372  80.7231  -2.3581
 S6Z  H6   H   HCH3  0   0.245   9.8864  80.1349  -2.9637
 S6Z  H7   H   HCH3  0   0.243   9.3076  70.6880  -2.6658
 S6Z  H8   H   HCH3  0   0.243   8.9534  70.9425  -4.3791
 S6Z  H9   H   HCH3  0   0.245  10.5551  70.4106  -3.8826
 S6Z  H10  H   HCH3  0   0.243  11.1235  74.0091  -4.7704
 S6Z  H11  H   HCH3  0   0.246  11.6202  72.3515  -5.1095
 S6Z  H12  H   HCH3  0   0.243  10.0341  72.9125  -5.6289
 S6Z  H13  H   HCH3  0   0.240  10.9301  72.2399  -1.4407
 S6Z  H14  H   HCH3  0   0.244  12.1333  71.9596  -2.6990
 S6Z  H15  H   HCH3  0   0.240  11.6621  73.6066  -2.2866
 S6Z  H16  H   HCR6  0   0.309   4.7911  76.4442   0.8105
 S6Z  H17  H   HCR6  0   0.311   8.9013  77.0057  -1.8636
 S6Z  H18  H   HCH1  0   0.242  10.0604  78.5489  -1.0532
 S6Z  OAH  O   O     0  -0.438   6.0374  74.5986  -3.8297

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
 S6Z  CAD  CAV  single    1.535  0.020  1.535
 S6Z  CAC  CAV  single    1.534  0.020  1.534
 S6Z  OAM  CAU  single    1.360  0.020  1.360
 S6Z  OAM  CAS  single    1.355  0.020  1.355
 S6Z  OAH  CAU  double    1.199  0.020  1.199
 S6Z  CAV  CAS  single    1.492  0.020  1.492
 S6Z  CAV  CAE  single    1.527  0.020  1.527
 S6Z  CAU  NAT  single    1.357  0.020  1.357
 S6Z  CAS  NAL  double    1.274  0.020  1.274
 S6Z  CAB  CAN  single    1.519  0.020  1.519
 S6Z  NAT  NAL  single    1.370  0.020  1.370
 S6Z  NAT  CAR  single    1.404  0.020  1.404
 S6Z  CAR  CAK  aromatic  1.389  0.020  1.389
 S6Z  CAR  CAP  aromatic  1.387  0.020  1.387
 S6Z  CAK  CAQ  aromatic  1.390  0.020  1.390
 S6Z  CAN  CAA  single    1.514  0.020  1.514
 S6Z  CAN  OAI  single    1.438  0.020  1.438
 S6Z  CL2  CAP  single    1.722  0.020  1.722
 S6Z  CAP  CAJ  aromatic  1.387  0.020  1.387
 S6Z  CAQ  OAI  single    1.331  0.020  1.331
 S6Z  CAQ  CAO  aromatic  1.402  0.020  1.402
 S6Z  CAJ  CAO  aromatic  1.380  0.020  1.380
 S6Z  CAO  CL1  single    1.723  0.020  1.723
 S6Z  CAA  H1   single    0.970  0.020  1.090
 S6Z  CAA  H2   single    0.970  0.020  1.090
 S6Z  CAA  H3   single    0.970  0.020  1.090
 S6Z  CAB  H4   single    0.970  0.020  1.090
 S6Z  CAB  H5   single    0.970  0.020  1.090
 S6Z  CAB  H6   single    0.970  0.020  1.090
 S6Z  CAC  H7   single    0.970  0.020  1.090
 S6Z  CAC  H8   single    0.970  0.020  1.090
 S6Z  CAC  H9   single    0.970  0.020  1.090
 S6Z  CAD  H10  single    0.970  0.020  1.090
 S6Z  CAD  H11  single    0.970  0.020  1.090
 S6Z  CAD  H12  single    0.970  0.020  1.090
 S6Z  CAE  H13  single    0.970  0.020  1.090
 S6Z  CAE  H14  single    0.970  0.020  1.090
 S6Z  CAE  H15  single    0.970  0.020  1.090
 S6Z  CAJ  H16  single    0.930  0.020  1.080
 S6Z  CAK  H17  single    0.930  0.020  1.080
 S6Z  CAN  H18  single    0.970  0.020  1.090

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
 S6Z  H3   CAA  H2   107.96  3.000
 S6Z  H3   CAA  H1   108.77  3.000
 S6Z  H2   CAA  H1   107.90  3.000
 S6Z  H3   CAA  CAN  111.27  3.000
 S6Z  H2   CAA  CAN  109.42  3.000
 S6Z  H1   CAA  CAN  111.40  3.000
 S6Z  H6   CAB  H5   108.00  3.000
 S6Z  H6   CAB  H4   107.38  3.000
 S6Z  H5   CAB  H4   108.30  3.000
 S6Z  H6   CAB  CAN  109.48  3.000
 S6Z  H5   CAB  CAN  110.64  3.000
 S6Z  H4   CAB  CAN  112.87  3.000
 S6Z  H9   CAC  H8   107.53  3.000
 S6Z  H9   CAC  H7   107.98  3.000
 S6Z  H8   CAC  H7   108.31  3.000
 S6Z  H9   CAC  CAV  109.18  3.000
 S6Z  H8   CAC  CAV  112.24  3.000
 S6Z  H7   CAC  CAV  111.44  3.000
 S6Z  H12  CAD  H11  107.70  3.000
 S6Z  H12  CAD  H10  108.34  3.000
 S6Z  H11  CAD  H10  107.86  3.000
 S6Z  H12  CAD  CAV  112.11  3.000
 S6Z  H11  CAD  CAV  109.29  3.000
 S6Z  H10  CAD  CAV  111.38  3.000
 S6Z  H15  CAE  H14  107.83  3.000
 S6Z  H15  CAE  H13  108.22  3.000
 S6Z  H14  CAE  H13  107.95  3.000
 S6Z  H15  CAE  CAV  111.93  3.000
 S6Z  H14  CAE  CAV  108.96  3.000
 S6Z  H13  CAE  CAV  111.80  3.000
 S6Z  H16  CAJ  CAP  120.27  3.000
 S6Z  H16  CAJ  CAO  119.98  3.000
 S6Z  CAP  CAJ  CAO  119.74  3.000
 S6Z  H17  CAK  CAR  117.84  3.000
 S6Z  H17  CAK  CAQ  121.32  3.000
 S6Z  CAR  CAK  CAQ  120.84  3.000
 S6Z  H18  CAN  OAI  109.16  3.000
 S6Z  H18  CAN  CAB  110.18  3.000
 S6Z  OAI  CAN  CAB  110.64  3.000
 S6Z  H18  CAN  CAA  108.58  3.000
 S6Z  OAI  CAN  CAA  106.02  3.000
 S6Z  CAB  CAN  CAA  112.13  3.000
 S6Z  CL1  CAO  CAQ  118.79  3.000
 S6Z  CL1  CAO  CAJ  119.51  3.000
 S6Z  CAQ  CAO  CAJ  121.69  3.000
 S6Z  CL2  CAP  CAR  120.90  3.000
 S6Z  CL2  CAP  CAJ  119.57  3.000
 S6Z  CAR  CAP  CAJ  119.52  3.000
 S6Z  OAI  CAQ  CAO  116.74  3.000
 S6Z  CAO  CAQ  CAK  117.72  3.000
 S6Z  OAI  CAQ  CAK  125.54  3.000
 S6Z  NAT  CAR  CAP  120.73  3.000
 S6Z  CAP  CAR  CAK  120.47  3.000
 S6Z  NAT  CAR  CAK  118.80  3.000
 S6Z  OAM  CAS  NAL  112.69  3.000
 S6Z  NAL  CAS  CAV  128.33  3.000
 S6Z  OAM  CAS  CAV  118.97  3.000
 S6Z  OAM  CAU  OAH  125.00  3.000
 S6Z  OAH  CAU  NAT  131.05  3.000
 S6Z  OAM  CAU  NAT  103.95  3.000
 S6Z  CAS  CAV  CAE  109.29  3.000
 S6Z  CAE  CAV  CAD  109.89  3.000
 S6Z  CAS  CAV  CAD  108.60  3.000
 S6Z  CAE  CAV  CAC  109.90  3.000
 S6Z  CAS  CAV  CAC  109.25  3.000
 S6Z  CAD  CAV  CAC  109.87  3.000
 S6Z  NAT  NAL  CAS  104.45  3.000
 S6Z  NAL  NAT  CAU  111.57  3.000
 S6Z  NAL  NAT  CAR  121.78  3.000
 S6Z  CAU  NAT  CAR  126.36  3.000
 S6Z  CAQ  OAI  CAN  120.84  3.000
 S6Z  CAU  OAM  CAS  107.31  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
 S6Z  CONST_01  CAK  CAR  CAP  CAJ     0.00   0.0  0
 S6Z  CONST_02  CAK  CAQ  CAO  CAJ     0.00   0.0  0
 S6Z  CONST_03  CAR  CAK  CAQ  CAO     0.00   0.0  0
 S6Z  CONST_04  CAR  CAP  CAJ  CAO     0.00   0.0  0
 S6Z  CONST_05  CAQ  CAK  CAR  CAP     0.00   0.0  0
 S6Z  CONST_06  CAQ  CAO  CAJ  CAP     0.00   0.0  0
 S6Z  CONST_07  NAT  CAR  CAP  CAJ   180.00   0.0  0
 S6Z  CONST_08  NAT  CAR  CAK  CAQ   180.00   0.0  0
 S6Z  CONST_09  OAI  CAQ  CAO  CAJ   180.00   0.0  0
 S6Z  CONST_10  CL2  CAP  CAR  CAK   180.00   0.0  0
 S6Z  CONST_11  CL1  CAO  CAQ  CAK   180.00   0.0  0
 S6Z  CONST_12  CL2  CAP  CAJ  CAO   180.00   0.0  0
 S6Z  CONST_13  CL1  CAO  CAJ  CAP   180.00   0.0  0
 S6Z  CONST_14  OAI  CAQ  CAK  CAR   180.00   0.0  0
 S6Z  CONST_15  CL2  CAP  CAR  NAT     0.00   0.0  0
 S6Z  CONST_16  H17  CAK  CAQ  CAO   180.00   0.0  0
 S6Z  CONST_17  H16  CAJ  CAO  CAQ   180.00   0.0  0
 S6Z  Var_01    CAU  NAT  CAR  CAK  -114.22  30.0  3
 S6Z  Var_02    OAM  CAS  CAV  CAC   -57.02  30.0  3
 S6Z  Var_03    CAO  CAQ  OAI  CAN  -175.16  30.0  3
 S6Z  Var_04    H18  CAN  OAI  CAQ   -44.87  30.0  2
 S6Z  Var_05    H10  CAD  CAV  CAS    60.07  30.0  3
 S6Z  Var_06    H7   CAC  CAV  CAS   -60.68  30.0  3
 S6Z  Var_07    H13  CAE  CAV  CAS    61.87  30.0  3
 S6Z  Var_08    H4   CAB  CAN  CAA   179.60  30.0  3
 S6Z  Var_09    H1   CAA  CAN  CAB  -180.00  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
 S6Z  plan-1  CAR  0.020
 S6Z  plan-1  CAS  0.020
 S6Z  plan-1  CAU  0.020
 S6Z  plan-1  CAV  0.020
 S6Z  plan-1  NAL  0.020
 S6Z  plan-1  NAT  0.020
 S6Z  plan-1  OAM  0.020
 S6Z  plan-1  OAH  0.020
 S6Z  plan-2  CAJ  0.020
 S6Z  plan-2  CAK  0.020
 S6Z  plan-2  CAO  0.020
 S6Z  plan-2  CAP  0.020
 S6Z  plan-2  CAQ  0.020
 S6Z  plan-2  CAR  0.020
 S6Z  plan-2  NAT  0.020
 S6Z  plan-2  OAI  0.020
 S6Z  plan-2  CL1  0.020
 S6Z  plan-2  CL2  0.020
 S6Z  plan-2  H16  0.020
 S6Z  plan-2  H17  0.020

