# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:44:38 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(OCc3ccc(cc3)C#N)ccc2n1
#
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
 EUB  EUB  4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile  ligand  31  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EUB
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
 EUB  CAG  C  CR16  0  -0.377  -1.5764   0.6310   0.0169
 EUB  CAD  C  CR56  0  -0.218  -2.9425   0.4276   0.0170
 EUB  SAC  S  S2    0   0.161  -4.2078   1.6212   0.0173
 EUB  CAB  C  CR5   0   0.273  -5.3874   0.3041   0.0094
 EUB  NAA  N  NH2   0  -0.819  -6.6996   0.5998   0.0542
 EUB  NAF  N  N     0  -0.457  -4.8964  -0.8880   0.0089
 EUB  CAE  C  CR56  0   0.335  -3.5206  -0.8537   0.0154
 EUB  CAJ  C  CR16  0  -0.311  -2.6731  -1.9533   0.0176
 EUB  CAI  C  CR16  0  -0.382  -1.2965  -1.7727   0.0190
 EUB  CAH  C  CR6   0   0.376  -0.7456  -0.4886   0.0172
 EUB  OAK  O  O2    0  -0.473   0.5829  -0.2301   0.0149
 EUB  CAL  C  CH2   0  -0.265   1.4875  -1.3210   0.0225
 EUB  CAM  C  CR6   0   0.113   2.8677  -0.7344   0.0028
 EUB  CAN  C  CR16  0  -0.278   3.5196  -0.4319   1.1945
 EUB  CAO  C  CR16  0  -0.225   4.7769   0.1460   1.1846
 EUB  CAP  C  CR6   0  -0.003   5.3896   0.4288  -0.0352
 EUB  CAS  C  CSP   0   0.058   6.6880   1.0221  -0.0543
 EUB  NAT  N  NS    0  -0.249   7.7372   1.4980  -0.0705
 EUB  CAQ  C  CR16  0  -0.225   4.7470   0.1314  -1.2365
 EUB  CAR  C  CR16  0  -0.278   3.4898  -0.4456  -1.2081
 EUB  H1   H  HCR6  0   0.276  -1.1496   1.6260   0.0160
 EUB  H2   H  HNH2  0   0.409  -7.0113   1.5164  -0.2189
 EUB  H3   H  HNH2  0   0.406  -7.3391  -0.1485  -0.1615
 EUB  H4   H  HCR6  0   0.262  -3.0852  -2.9542   0.0183
 EUB  H5   H  HCR6  0   0.283  -0.6648  -2.6500   0.0211
 EUB  H6   H  HCH2  0   0.247   1.3466  -1.9377   0.9165
 EUB  H7   H  HCH2  0   0.247   1.3332  -1.9623  -0.8517
 EUB  H8   H  HCR6  0   0.273   3.0455  -0.6533   2.1420
 EUB  H9   H  HCR6  0   0.284   5.2799   0.3754   2.1140
 EUB  H10  H  HCR6  0   0.284   5.2277   0.3482  -2.1805
 EUB  H11  H  HCR6  0   0.273   2.9928  -0.6781  -2.1413

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
 EUB  NAT  CAS  triple    1.152  0.020  1.152
 EUB  CAS  CAP  single    1.428  0.020  1.428
 EUB  CAQ  CAP  aromatic  1.394  0.020  1.394
 EUB  CAQ  CAR  aromatic  1.384  0.020  1.384
 EUB  CAP  CAO  aromatic  1.394  0.020  1.394
 EUB  CAR  CAM  aromatic  1.392  0.020  1.392
 EUB  CAO  CAN  aromatic  1.384  0.020  1.384
 EUB  CAM  CAN  aromatic  1.392  0.020  1.392
 EUB  CAM  CAL  single    1.500  0.020  1.500
 EUB  CAL  OAK  single    1.417  0.020  1.417
 EUB  CAI  CAJ  aromatic  1.388  0.020  1.388
 EUB  CAI  CAH  aromatic  1.397  0.020  1.397
 EUB  CAJ  CAE  aromatic  1.388  0.020  1.388
 EUB  OAK  CAH  single    1.353  0.020  1.353
 EUB  CAH  CAG  aromatic  1.394  0.020  1.394
 EUB  CAE  NAF  aromatic  1.376  0.020  1.376
 EUB  CAE  CAD  aromatic  1.406  0.020  1.406
 EUB  NAF  CAB  aromatic  1.289  0.020  1.289
 EUB  CAG  CAD  aromatic  1.381  0.020  1.381
 EUB  CAD  SAC  aromatic  1.739  0.020  1.739
 EUB  CAB  SAC  aromatic  1.768  0.020  1.768
 EUB  CAB  NAA  single    1.346  0.020  1.346
 EUB  CAG  H1   single    0.930  0.020  1.080
 EUB  NAA  H2   single    0.890  0.020  1.040
 EUB  NAA  H3   single    0.890  0.020  1.040
 EUB  CAJ  H4   single    0.930  0.020  1.080
 EUB  CAI  H5   single    0.930  0.020  1.080
 EUB  CAL  H6   single    0.970  0.020  1.090
 EUB  CAL  H7   single    0.970  0.020  1.090
 EUB  CAN  H8   single    0.930  0.020  1.080
 EUB  CAO  H9   single    0.930  0.020  1.080
 EUB  CAQ  H10  single    0.930  0.020  1.080
 EUB  CAR  H11  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
 EUB  H1   CAG  CAH  120.21  3.000
 EUB  H1   CAG  CAD  121.68  3.000
 EUB  CAH  CAG  CAD  118.11  3.000
 EUB  CAE  CAD  SAC  109.05  3.000
 EUB  SAC  CAD  CAG  128.21  3.000
 EUB  CAE  CAD  CAG  122.74  3.000
 EUB  CAB  SAC  CAD   88.52  3.000
 EUB  NAF  CAB  NAA  125.06  3.000
 EUB  NAA  CAB  SAC  119.12  3.000
 EUB  NAF  CAB  SAC  115.77  3.000
 EUB  H3   NAA  H2   114.95  3.000
 EUB  H3   NAA  CAB  116.65  3.000
 EUB  H2   NAA  CAB  119.56  3.000
 EUB  CAE  NAF  CAB  110.96  3.000
 EUB  CAJ  CAE  NAF  126.20  3.000
 EUB  NAF  CAE  CAD  115.71  3.000
 EUB  CAJ  CAE  CAD  118.10  3.000
 EUB  H4   CAJ  CAI  119.86  3.000
 EUB  H4   CAJ  CAE  119.99  3.000
 EUB  CAI  CAJ  CAE  120.15  3.000
 EUB  H5   CAI  CAH  121.02  3.000
 EUB  H5   CAI  CAJ  118.29  3.000
 EUB  CAH  CAI  CAJ  120.70  3.000
 EUB  OAK  CAH  CAI  124.23  3.000
 EUB  OAK  CAH  CAG  115.57  3.000
 EUB  CAI  CAH  CAG  120.20  3.000
 EUB  CAL  OAK  CAH  118.66  3.000
 EUB  H7   CAL  H6   107.68  3.000
 EUB  H7   CAL  CAM  110.38  3.000
 EUB  H6   CAL  CAM  110.45  3.000
 EUB  H7   CAL  OAK  110.89  3.000
 EUB  H6   CAL  OAK  110.84  3.000
 EUB  CAM  CAL  OAK  106.63  3.000
 EUB  CAR  CAM  CAN  119.38  3.000
 EUB  CAN  CAM  CAL  120.32  3.000
 EUB  CAR  CAM  CAL  120.26  3.000
 EUB  H8   CAN  CAO  119.32  3.000
 EUB  H8   CAN  CAM  120.00  3.000
 EUB  CAO  CAN  CAM  120.68  3.000
 EUB  H9   CAO  CAP  120.31  3.000
 EUB  H9   CAO  CAN  120.34  3.000
 EUB  CAP  CAO  CAN  119.36  3.000
 EUB  CAQ  CAP  CAS  119.75  3.000
 EUB  CAQ  CAP  CAO  120.53  3.000
 EUB  CAS  CAP  CAO  119.72  3.000
 EUB  NAT  CAS  CAP  180.00  3.000
 EUB  H10  CAQ  CAR  120.37  3.000
 EUB  H10  CAQ  CAP  120.30  3.000
 EUB  CAR  CAQ  CAP  119.34  3.000
 EUB  H11  CAR  CAQ  119.27  3.000
 EUB  H11  CAR  CAM  120.02  3.000
 EUB  CAQ  CAR  CAM  120.71  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
 EUB  CONST_01  CAJ  CAI  CAH  CAG    0.00   0.0  0
 EUB  CONST_02  CAJ  CAE  CAD  CAG    0.00   0.0  0
 EUB  CONST_03  NAF  CAE  CAD  CAG  180.00   0.0  0
 EUB  CONST_04  CAB  SAC  CAD  CAG  180.00   0.0  0
 EUB  CONST_05  CAI  CAJ  CAE  CAD    0.00   0.0  0
 EUB  CONST_06  CAB  NAF  CAE  CAD    0.00   0.0  0
 EUB  CONST_07  CAI  CAH  CAG  CAD    0.00   0.0  0
 EUB  CONST_08  NAF  CAB  SAC  CAD    0.00   0.0  0
 EUB  CONST_09  CAJ  CAE  CAD  SAC  180.00   0.0  0
 EUB  CONST_10  NAF  CAE  CAD  SAC    0.00   0.0  0
 EUB  CONST_11  CAH  CAG  CAD  SAC  180.00   0.0  0
 EUB  CONST_12  CAE  NAF  CAB  SAC    0.00   0.0  0
 EUB  CONST_13  CAJ  CAE  NAF  CAB  180.00   0.0  0
 EUB  CONST_14  CAE  CAD  SAC  CAB    0.00   0.0  0
 EUB  CONST_15  CAI  CAJ  CAE  NAF  180.00   0.0  0
 EUB  CONST_16  CAH  CAI  CAJ  CAE    0.00   0.0  0
 EUB  CONST_17  CAH  CAG  CAD  CAE    0.00   0.0  0
 EUB  CONST_18  CAP  CAQ  CAR  CAM    0.00   0.0  0
 EUB  CONST_19  CAP  CAO  CAN  CAM    0.00   0.0  0
 EUB  CONST_20  CAQ  CAP  CAO  CAN    0.00   0.0  0
 EUB  CONST_21  CAQ  CAR  CAM  CAN    0.00   0.0  0
 EUB  CONST_22  CAR  CAQ  CAP  CAO    0.00   0.0  0
 EUB  CONST_23  CAR  CAM  CAN  CAO    0.00   0.0  0
 EUB  CONST_24  OAK  CAH  CAG  CAD  180.00   0.0  0
 EUB  CONST_25  NAA  CAB  SAC  CAD  180.00   0.0  0
 EUB  CONST_26  CAE  NAF  CAB  NAA  180.00   0.0  0
 EUB  CONST_27  OAK  CAH  CAI  CAJ  180.00   0.0  0
 EUB  CONST_28  CAQ  CAR  CAM  CAL  180.00   0.0  0
 EUB  CONST_29  CAO  CAN  CAM  CAL  180.00   0.0  0
 EUB  CONST_30  CAS  CAP  CAO  CAN  180.00   0.0  0
 EUB  CONST_31  CAR  CAQ  CAP  CAS  180.00   0.0  0
 EUB  CONST_32  H5   CAI  CAH  CAG  180.00   0.0  0
 EUB  CONST_33  H4   CAJ  CAE  CAD  180.00   0.0  0
 EUB  CONST_34  H1   CAG  CAD  SAC    0.00   0.0  0
 EUB  CONST_35  H10  CAQ  CAR  CAM  180.00   0.0  0
 EUB  CONST_36  H9   CAO  CAN  CAM  180.00   0.0  0
 EUB  CONST_37  H11  CAR  CAM  CAN  180.00   0.0  0
 EUB  CONST_38  H8   CAN  CAO  CAP  180.00   0.0  0
 EUB  CONST_40  H3   NAA  CAB  SAC  180.00   0.0  0
 EUB  Var_01    CAM  CAL  OAK  CAH  179.40  30.0  1
 EUB  Var_02    CAR  CAM  CAL  OAK  -88.39  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
 EUB  plan-1  CAL  0.020
 EUB  plan-1  CAM  0.020
 EUB  plan-1  CAN  0.020
 EUB  plan-1  CAO  0.020
 EUB  plan-1  CAP  0.020
 EUB  plan-1  CAS  0.020
 EUB  plan-1  NAT  0.020
 EUB  plan-1  CAQ  0.020
 EUB  plan-1  CAR  0.020
 EUB  plan-1  H8   0.020
 EUB  plan-1  H9   0.020
 EUB  plan-1  H10  0.020
 EUB  plan-1  H11  0.020
 EUB  plan-2  CAG  0.020
 EUB  plan-2  CAD  0.020
 EUB  plan-2  SAC  0.020
 EUB  plan-2  CAB  0.020
 EUB  plan-2  NAA  0.020
 EUB  plan-2  NAF  0.020
 EUB  plan-2  CAE  0.020
 EUB  plan-2  CAJ  0.020
 EUB  plan-2  CAI  0.020
 EUB  plan-2  CAH  0.020
 EUB  plan-2  OAK  0.020
 EUB  plan-2  H1   0.020
 EUB  plan-2  H4   0.020
 EUB  plan-2  H5   0.020
 EUB  plan-3  CAB  0.020
 EUB  plan-3  NAA  0.020
 EUB  plan-3  H2   0.020
 EUB  plan-3  H3   0.020

