# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 21:14:29 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2
#
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
 BQU  BQU  '3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid'  ligand  42  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BQU
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
 BQU  CAB  C  CR16   0  -0.219   7.5088  -0.9885  -0.5932
 BQU  CAV  C  CH2    0  -0.648  -4.8530  -1.7459  -0.0306
 BQU  OAG  O  O2     0  -0.491   4.0395  -0.0219  -0.4030
 BQU  CAC  C  CR16   0  -0.429   6.3129  -0.3284  -0.8146
 BQU  CAA  C  CR16   0  -0.257   7.5811  -2.0382   0.3174
 BQU  CAD  C  CR6    0   0.422   5.1659  -0.7168  -0.1222
 BQU  CAE  C  CR16   0  -0.347   5.2266  -1.7649   0.7906
 BQU  CAF  C  CR16   0  -0.206   6.4377  -2.4169   1.0016
 BQU  CAH  C  CH2    0  -0.248   2.8550  -0.3434   0.2831
 BQU  CAI  C  CR5    0   0.022   1.8124   0.6184  -0.1781
 BQU  CAK  C  CR15   0  -0.583   0.5742   2.4721  -1.0805
 BQU  CAL  C  CR5    0   0.407  -0.1785   1.5317  -0.4354
 BQU  CAN  C  CR6    0   0.062  -1.6331   1.5464  -0.2584
 BQU  CAO  C  CR16   0  -0.313  -2.4097   2.6389  -0.6441
 BQU  CAP  C  CR16   0  -0.267  -3.7803   2.6280  -0.4776
 BQU  CAQ  C  CR6    0   0.257  -4.4371   1.5258   0.0841
 BQU  CAR  C  CR6    0   0.137  -3.6702   0.4157   0.4850
 BQU  CAS  C  CR16   0  -0.354  -2.2955   0.4541   0.3037
 BQU  CAU  C  CH2    0  -0.509  -4.3188  -0.8151   1.0576
 BQU  CAW  C  C      0   0.460  -5.5350  -3.0324   0.4702
 BQU  NAM  N  N      0  -0.380   0.5541   0.4855   0.0667
 BQU  NAT  N  NH2    0  -0.833  -5.7986   1.5699   0.2936
 BQU  OAX  O  OC    -1  -0.586  -5.9134  -3.8256  -0.4169
 BQU  OAY  O  O      0  -0.542  -5.6596  -3.1835   1.7008
 BQU  SAJ  S  S2     0   0.228   2.2305   2.0400  -1.0542
 BQU  H1   H  HCR6   0   0.251   8.3916  -0.6805  -1.1387
 BQU  H2   H  HCH2   0   0.168  -5.5632  -1.2144  -0.6760
 BQU  H3   H  HCH2   0   0.182  -4.0303  -2.0260  -0.6962
 BQU  H4   H  HCR6   0   0.248   6.2570   0.4884  -1.5231
 BQU  H5   H  HCR6   0   0.237   8.5174  -2.5529   0.4869
 BQU  H6   H  HCR6   0   0.273   4.3547  -2.0896   1.3426
 BQU  H7   H  HCR6   0   0.254   6.4748  -3.2318   1.7127
 BQU  H8   H  HCH2   0   0.255   2.5241  -1.3666   0.0741
 BQU  H9   H  HCH2   0   0.253   2.9846  -0.2493   1.3681
 BQU  H10  H  HCR5   0   0.262   0.2483   3.3734  -1.5748
 BQU  H11  H  HCR6   0   0.193  -1.9497   3.5181  -1.0780
 BQU  H12  H  HCR6   0   0.209  -4.3600   3.4898  -0.7877
 BQU  H13  H  HCR6   0   0.226  -1.7167  -0.4068   0.6172
 BQU  H14  H  HCH2   0   0.247  -5.1239  -0.5444   1.7459
 BQU  H15  H  HCH2   0   0.247  -3.5871  -1.3547   1.6623
 BQU  H16  H  HNH2   0   0.346  -6.3014   2.2578  -0.2437
 BQU  H17  H  HNH2   0   0.368  -6.2873   0.6908   0.3218

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
 BQU  CAB  CAC  aromatic  1.384  0.020  1.384
 BQU  CAB  CAA  aromatic  1.392  0.020  1.392
 BQU  CAC  CAD  aromatic  1.395  0.020  1.395
 BQU  CAA  CAF  aromatic  1.385  0.020  1.385
 BQU  CAH  CAI  single    1.492  0.020  1.492
 BQU  CAH  OAG  single    1.406  0.020  1.406
 BQU  SAJ  CAI  aromatic  1.721  0.020  1.721
 BQU  SAJ  CAK  aromatic  1.712  0.020  1.712
 BQU  CAD  OAG  single    1.353  0.020  1.353
 BQU  CAD  CAE  aromatic  1.391  0.020  1.391
 BQU  CAI  NAM  aromatic  1.289  0.020  1.289
 BQU  CAF  CAE  aromatic  1.392  0.020  1.392
 BQU  CAK  CAL  aromatic  1.366  0.020  1.366
 BQU  NAM  CAL  aromatic  1.372  0.020  1.372
 BQU  CAL  CAN  single    1.465  0.020  1.465
 BQU  CAN  CAS  aromatic  1.396  0.020  1.396
 BQU  CAN  CAO  aromatic  1.395  0.020  1.395
 BQU  CAS  CAR  aromatic  1.387  0.020  1.387
 BQU  CAO  CAP  aromatic  1.381  0.020  1.381
 BQU  CAR  CAU  single    1.504  0.020  1.504
 BQU  CAR  CAQ  aromatic  1.408  0.020  1.408
 BQU  CAP  CAQ  aromatic  1.401  0.020  1.401
 BQU  OAY  CAW  deloc     1.246  0.020  1.246
 BQU  CAU  CAV  single    1.528  0.020  1.528
 BQU  CAQ  NAT  single    1.378  0.020  1.378
 BQU  CAW  CAV  single    1.540  0.020  1.540
 BQU  CAW  OAX  deloc     1.249  0.020  1.249
 BQU  CAB  H1   single    0.930  0.020  1.080
 BQU  CAV  H2   single    0.970  0.020  1.090
 BQU  CAV  H3   single    0.970  0.020  1.090
 BQU  CAC  H4   single    0.930  0.020  1.080
 BQU  CAA  H5   single    0.930  0.020  1.080
 BQU  CAE  H6   single    0.930  0.020  1.080
 BQU  CAF  H7   single    0.930  0.020  1.080
 BQU  CAH  H8   single    0.970  0.020  1.090
 BQU  CAH  H9   single    0.970  0.020  1.090
 BQU  CAK  H10  single    0.930  0.020  1.080
 BQU  CAO  H11  single    0.930  0.020  1.080
 BQU  CAP  H12  single    0.930  0.020  1.080
 BQU  CAS  H13  single    0.930  0.020  1.080
 BQU  CAU  H14  single    0.970  0.020  1.090
 BQU  CAU  H15  single    0.970  0.020  1.090
 BQU  NAT  H16  single    0.890  0.020  1.040
 BQU  NAT  H17  single    0.890  0.020  1.040

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
 BQU  H1   CAB  CAA  120.13  3.000
 BQU  H1   CAB  CAC  119.24  3.000
 BQU  CAA  CAB  CAC  120.63  3.000
 BQU  H3   CAV  H2   104.65  3.000
 BQU  H3   CAV  CAW  108.48  3.000
 BQU  H2   CAV  CAW  108.03  3.000
 BQU  H3   CAV  CAU  109.02  3.000
 BQU  H2   CAV  CAU  110.49  3.000
 BQU  CAW  CAV  CAU  115.60  3.000
 BQU  CAH  OAG  CAD  118.85  3.000
 BQU  H4   CAC  CAD  119.50  3.000
 BQU  H4   CAC  CAB  120.60  3.000
 BQU  CAD  CAC  CAB  119.89  3.000
 BQU  H5   CAA  CAF  120.46  3.000
 BQU  H5   CAA  CAB  120.43  3.000
 BQU  CAF  CAA  CAB  119.11  3.000
 BQU  CAE  CAD  CAC  119.97  3.000
 BQU  CAE  CAD  OAG  124.02  3.000
 BQU  CAC  CAD  OAG  116.01  3.000
 BQU  H6   CAE  CAF  118.91  3.000
 BQU  H6   CAE  CAD  121.72  3.000
 BQU  CAF  CAE  CAD  119.37  3.000
 BQU  H7   CAF  CAE  118.84  3.000
 BQU  H7   CAF  CAA  120.14  3.000
 BQU  CAE  CAF  CAA  121.02  3.000
 BQU  H9   CAH  H8   107.74  3.000
 BQU  H9   CAH  CAI  109.46  3.000
 BQU  H8   CAH  CAI  109.40  3.000
 BQU  H9   CAH  OAG  111.32  3.000
 BQU  H8   CAH  OAG  112.02  3.000
 BQU  CAI  CAH  OAG  106.88  3.000
 BQU  SAJ  CAI  NAM  114.77  3.000
 BQU  NAM  CAI  CAH  123.86  3.000
 BQU  SAJ  CAI  CAH  121.34  3.000
 BQU  H10  CAK  SAJ  120.69  3.000
 BQU  H10  CAK  CAL  128.69  3.000
 BQU  SAJ  CAK  CAL  110.61  3.000
 BQU  NAM  CAL  CAN  119.56  3.000
 BQU  CAN  CAL  CAK  126.65  3.000
 BQU  NAM  CAL  CAK  113.79  3.000
 BQU  CAS  CAN  CAO  117.40  3.000
 BQU  CAO  CAN  CAL  121.81  3.000
 BQU  CAS  CAN  CAL  120.79  3.000
 BQU  H11  CAO  CAP  118.45  3.000
 BQU  H11  CAO  CAN  120.68  3.000
 BQU  CAP  CAO  CAN  120.88  3.000
 BQU  H12  CAP  CAQ  119.31  3.000
 BQU  H12  CAP  CAO  119.35  3.000
 BQU  CAQ  CAP  CAO  121.34  3.000
 BQU  NAT  CAQ  CAR  121.34  3.000
 BQU  NAT  CAQ  CAP  119.94  3.000
 BQU  CAR  CAQ  CAP  118.65  3.000
 BQU  CAU  CAR  CAS  119.98  3.000
 BQU  CAU  CAR  CAQ  121.25  3.000
 BQU  CAS  CAR  CAQ  118.74  3.000
 BQU  H13  CAS  CAR  118.00  3.000
 BQU  H13  CAS  CAN  119.00  3.000
 BQU  CAR  CAS  CAN  123.00  3.000
 BQU  H15  CAU  H14  105.50  3.000
 BQU  H15  CAU  CAR  109.04  3.000
 BQU  H14  CAU  CAR  110.76  3.000
 BQU  H15  CAU  CAV  109.12  3.000
 BQU  H14  CAU  CAV  109.98  3.000
 BQU  CAR  CAU  CAV  112.21  3.000
 BQU  OAY  CAW  OAX  126.46  3.000
 BQU  OAX  CAW  CAV  115.71  3.000
 BQU  OAY  CAW  CAV  117.83  3.000
 BQU  CAL  NAM  CAI  111.90  3.000
 BQU  H17  NAT  H16  111.67  3.000
 BQU  H17  NAT  CAQ  117.14  3.000
 BQU  H16  NAT  CAQ  115.71  3.000
 BQU  CAK  SAJ  CAI   88.93  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
 BQU  CONST_01  CAE  CAD  CAC  CAB     0.00   0.0  0
 BQU  CONST_02  CAE  CAF  CAA  CAB     0.00   0.0  0
 BQU  CONST_03  CAF  CAA  CAB  CAC     0.00   0.0  0
 BQU  CONST_04  CAF  CAE  CAD  CAC     0.00   0.0  0
 BQU  CONST_05  CAD  CAC  CAB  CAA     0.00   0.0  0
 BQU  CONST_06  CAD  CAE  CAF  CAA     0.00   0.0  0
 BQU  CONST_07  CAL  CAK  SAJ  CAI     0.00   0.0  0
 BQU  CONST_08  CAK  CAL  NAM  CAI     0.00   0.0  0
 BQU  CONST_09  CAN  CAL  NAM  CAI   180.00   0.0  0
 BQU  CONST_10  NAM  CAI  SAJ  CAK     0.00   0.0  0
 BQU  CONST_11  CAS  CAN  CAL  CAK   180.00   0.0  0
 BQU  CONST_12  CAO  CAN  CAL  CAK     0.00   0.0  0
 BQU  CONST_13  SAJ  CAI  NAM  CAL     0.00   0.0  0
 BQU  CONST_14  CAR  CAS  CAN  CAL   180.00   0.0  0
 BQU  CONST_15  CAP  CAO  CAN  CAL   180.00   0.0  0
 BQU  CONST_16  SAJ  CAK  CAL  CAN   180.00   0.0  0
 BQU  CONST_17  CAQ  CAR  CAS  CAN     0.00   0.0  0
 BQU  CONST_18  CAQ  CAP  CAO  CAN     0.00   0.0  0
 BQU  CONST_19  NAM  CAL  CAN  CAO   180.00   0.0  0
 BQU  CONST_20  CAR  CAS  CAN  CAO     0.00   0.0  0
 BQU  CONST_21  CAR  CAQ  CAP  CAO     0.00   0.0  0
 BQU  CONST_22  CAS  CAN  CAO  CAP     0.00   0.0  0
 BQU  CONST_23  CAS  CAR  CAQ  CAP     0.00   0.0  0
 BQU  CONST_24  NAM  CAL  CAN  CAS     0.00   0.0  0
 BQU  CONST_25  SAJ  CAK  CAL  NAM     0.00   0.0  0
 BQU  CONST_26  OAG  CAD  CAC  CAB   180.00   0.0  0
 BQU  CONST_27  CAF  CAE  CAD  OAG   180.00   0.0  0
 BQU  CONST_28  CAK  SAJ  CAI  CAH   180.00   0.0  0
 BQU  CONST_29  CAL  NAM  CAI  CAH   180.00   0.0  0
 BQU  CONST_30  CAU  CAR  CAS  CAN   180.00   0.0  0
 BQU  CONST_31  NAT  CAQ  CAP  CAO   180.00   0.0  0
 BQU  CONST_32  CAU  CAR  CAQ  CAP   180.00   0.0  0
 BQU  CONST_33  NAT  CAQ  CAR  CAS   180.00   0.0  0
 BQU  CONST_34  H7   CAF  CAA  CAB   180.00   0.0  0
 BQU  CONST_35  H5   CAA  CAB  CAC   180.00   0.0  0
 BQU  CONST_36  H6   CAE  CAD  CAC   180.00   0.0  0
 BQU  CONST_37  H4   CAC  CAB  CAA   180.00   0.0  0
 BQU  CONST_38  H1   CAB  CAC  CAD   180.00   0.0  0
 BQU  CONST_39  H10  CAK  SAJ  CAI   180.00   0.0  0
 BQU  CONST_40  H13  CAS  CAN  CAL     0.00   0.0  0
 BQU  CONST_41  H11  CAO  CAN  CAL     0.00   0.0  0
 BQU  CONST_42  H12  CAP  CAO  CAN   180.00   0.0  0
 BQU  Var_01    CAS  CAR  CAU  CAV   -95.82  30.0  3
 BQU  Var_02    SAJ  CAI  CAH  OAG   -14.04  30.0  2
 BQU  Var_03    CAI  CAH  OAG  CAD   177.26  30.0  2
 BQU  Var_04    CAW  CAV  CAU  CAR  -179.96  30.0  3
 BQU  Var_05    OAY  CAW  CAV  CAU     3.55  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
 BQU  plan-1  CAH  0.020
 BQU  plan-1  CAI  0.020
 BQU  plan-1  CAK  0.020
 BQU  plan-1  CAL  0.020
 BQU  plan-1  CAN  0.020
 BQU  plan-1  NAM  0.020
 BQU  plan-1  SAJ  0.020
 BQU  plan-1  H10  0.020
 BQU  plan-2  CAB  0.020
 BQU  plan-2  OAG  0.020
 BQU  plan-2  CAC  0.020
 BQU  plan-2  CAA  0.020
 BQU  plan-2  CAD  0.020
 BQU  plan-2  CAE  0.020
 BQU  plan-2  CAF  0.020
 BQU  plan-2  H1   0.020
 BQU  plan-2  H4   0.020
 BQU  plan-2  H5   0.020
 BQU  plan-2  H6   0.020
 BQU  plan-2  H7   0.020
 BQU  plan-3  CAL  0.020
 BQU  plan-3  CAN  0.020
 BQU  plan-3  CAO  0.020
 BQU  plan-3  CAP  0.020
 BQU  plan-3  CAQ  0.020
 BQU  plan-3  CAR  0.020
 BQU  plan-3  CAS  0.020
 BQU  plan-3  CAU  0.020
 BQU  plan-3  NAT  0.020
 BQU  plan-3  H11  0.020
 BQU  plan-3  H12  0.020
 BQU  plan-3  H13  0.020
 BQU  plan-4  CAQ  0.020
 BQU  plan-4  NAT  0.020
 BQU  plan-4  H16  0.020
 BQU  plan-4  H17  0.020
 BQU  plan-5  CAV  0.020
 BQU  plan-5  CAW  0.020
 BQU  plan-5  OAX  0.020
 BQU  plan-5  OAY  0.020

