# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:14:32 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(F)cccc1c2csc(n2)N3CCOCC3
#
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
 3E0  3E0  4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine  ligand  35  20  .  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_3E0
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
 3E0  CAP  C  CH2   0  -0.328   3.8620   0.4797  -0.4018
 3E0  CAQ  C  CH2   0  -0.189   5.0943  -0.1273   0.2432
 3E0  OAR  O  O2    0  -0.480   5.0283  -1.5328   0.2729
 3E0  CAS  C  CH2   0  -0.198   3.9159  -1.9510   1.0305
 3E0  CAT  C  CH2   0  -0.308   2.6124  -1.4625   0.4326
 3E0  NAO  N  NT    0  -0.500   2.6606  -0.0187   0.2456
 3E0  CAL  C  CR5   0   0.316   1.4811   0.6151   0.0340
 3E0  NAK  N  N     0  -0.447   0.3172   0.1017   0.2858
 3E0  SAM  S  S2    0   0.176   1.4244   2.2491  -0.5912
 3E0  CAN  C  CR15  0  -0.572  -0.2947   2.1978  -0.4687
 3E0  CAJ  C  CR5   0   0.331  -0.6881   0.9885   0.0075
 3E0  CAI  C  CR6   0  -0.021  -2.0949   0.6121   0.2155
 3E0  CAH  C  CR16  0  -0.316  -2.9781   1.5245   0.7952
 3E0  CAG  C  CR16  0  -0.242  -4.3089   1.2026   1.0040
 3E0  CAF  C  CR16  0  -0.423  -4.7883  -0.0489   0.6445
 3E0  CAB  C  CR6   0   0.482  -3.9145  -0.9440   0.0638
 3E0  FAA  F  F     0  -0.310  -4.3632  -2.1510  -0.3080
 3E0  CAC  C  CR6   0   0.167  -2.5732  -0.6491  -0.1584
 3E0  OAD  O  O2    0  -0.474  -1.7933  -1.5984  -0.7233
 3E0  CAE  C  CH3   0  -0.408  -1.4468  -1.3733  -2.0835
 3E0  H1   H  HCH2  0   0.265   3.9279   1.5636  -0.2842
 3E0  H2   H  HCH2  0   0.245   3.8460   0.2593  -1.4768
 3E0  H3   H  HCH2  0   0.251   5.9759   0.1550  -0.3330
 3E0  H4   H  HCH2  0   0.214   5.2106   0.2725   1.2598
 3E0  H5   H  HCH2  0   0.249   3.9175  -3.0412   1.0502
 3E0  H6   H  HCH2  0   0.212   4.0030  -1.5935   2.0660
 3E0  H7   H  HCH2  0   0.235   2.4135  -1.9634  -0.5230
 3E0  H8   H  HCH2  0   0.267   1.7960  -1.7107   1.1079
 3E0  H9   H  HCR5  0   0.299  -0.9021   3.0325  -0.7802
 3E0  H10  H  HCR6  0   0.262  -2.6063   2.4930   1.1034
 3E0  H11  H  HCR6  0   0.269  -4.9747   1.9214   1.4619
 3E0  H12  H  HCR6  0   0.283  -5.8225  -0.3245   0.8040
 3E0  H13  H  HCH3  0   0.242  -0.8070  -2.1988  -2.3877
 3E0  H14  H  HCH3  0   0.225  -2.3345  -1.3585  -2.7210
 3E0  H15  H  HCH3  0   0.226  -0.8972  -0.4397  -2.2199

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
 3E0  FAA  CAB  single    1.340  0.020  1.340
 3E0  OAD  CAC  single    1.352  0.020  1.352
 3E0  OAD  CAE  single    1.422  0.020  1.422
 3E0  CAS  OAR  single    1.409  0.020  1.409
 3E0  CAS  CAT  single    1.515  0.020  1.515
 3E0  CAQ  OAR  single    1.407  0.020  1.407
 3E0  CAQ  CAP  single    1.518  0.020  1.518
 3E0  CAB  CAC  aromatic  1.391  0.020  1.391
 3E0  CAB  CAF  aromatic  1.379  0.020  1.379
 3E0  CAC  CAI  aromatic  1.400  0.020  1.400
 3E0  CAF  CAG  aromatic  1.388  0.020  1.388
 3E0  CAI  CAJ  single    1.471  0.020  1.471
 3E0  CAI  CAH  aromatic  1.396  0.020  1.396
 3E0  CAN  CAJ  aromatic  1.358  0.020  1.358
 3E0  CAN  SAM  aromatic  1.724  0.020  1.724
 3E0  CAJ  NAK  aromatic  1.369  0.020  1.369
 3E0  CAG  CAH  aromatic  1.385  0.020  1.385
 3E0  SAM  CAL  aromatic  1.750  0.020  1.750
 3E0  NAK  CAL  aromatic  1.297  0.020  1.297
 3E0  CAL  NAO  single    1.356  0.020  1.356
 3E0  CAT  NAO  single    1.457  0.020  1.457
 3E0  CAP  NAO  single    1.453  0.020  1.453
 3E0  CAP  H1   single    0.970  0.020  1.090
 3E0  CAP  H2   single    0.970  0.020  1.090
 3E0  CAQ  H3   single    0.970  0.020  1.090
 3E0  CAQ  H4   single    0.970  0.020  1.090
 3E0  CAS  H5   single    0.970  0.020  1.090
 3E0  CAS  H6   single    0.970  0.020  1.090
 3E0  CAT  H7   single    0.970  0.020  1.090
 3E0  CAT  H8   single    0.970  0.020  1.090
 3E0  CAN  H9   single    0.930  0.020  1.080
 3E0  CAH  H10  single    0.930  0.020  1.080
 3E0  CAG  H11  single    0.930  0.020  1.080
 3E0  CAF  H12  single    0.930  0.020  1.080
 3E0  CAE  H13  single    0.970  0.020  1.090
 3E0  CAE  H14  single    0.970  0.020  1.090
 3E0  CAE  H15  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
 3E0  H2   CAP  H1   107.79  3.000
 3E0  H2   CAP  NAO  110.82  3.000
 3E0  H1   CAP  NAO  110.02  3.000
 3E0  H2   CAP  CAQ  110.35  3.000
 3E0  H1   CAP  CAQ  107.59  3.000
 3E0  NAO  CAP  CAQ  110.17  3.000
 3E0  H4   CAQ  H3   108.01  3.000
 3E0  H4   CAQ  OAR  110.42  3.000
 3E0  H3   CAQ  OAR  107.91  3.000
 3E0  H4   CAQ  CAP  109.50  3.000
 3E0  H3   CAQ  CAP  109.17  3.000
 3E0  OAR  CAQ  CAP  111.74  3.000
 3E0  CAS  OAR  CAQ  110.16  3.000
 3E0  H6   CAS  H5   107.95  3.000
 3E0  H6   CAS  CAT  109.59  3.000
 3E0  H5   CAS  CAT  109.32  3.000
 3E0  H6   CAS  OAR  110.33  3.000
 3E0  H5   CAS  OAR  107.77  3.000
 3E0  CAT  CAS  OAR  111.79  3.000
 3E0  H8   CAT  H7   107.48  3.000
 3E0  H8   CAT  NAO  109.30  3.000
 3E0  H7   CAT  NAO  110.29  3.000
 3E0  H8   CAT  CAS  109.09  3.000
 3E0  H7   CAT  CAS  110.65  3.000
 3E0  NAO  CAT  CAS  109.99  3.000
 3E0  CAL  NAO  CAT  117.04  3.000
 3E0  CAT  NAO  CAP  115.12  3.000
 3E0  CAL  NAO  CAP  119.31  3.000
 3E0  SAM  CAL  NAK  114.19  3.000
 3E0  NAK  CAL  NAO  124.44  3.000
 3E0  SAM  CAL  NAO  121.36  3.000
 3E0  CAJ  NAK  CAL  111.29  3.000
 3E0  CAN  SAM  CAL   88.80  3.000
 3E0  H9   CAN  CAJ  128.86  3.000
 3E0  H9   CAN  SAM  121.20  3.000
 3E0  CAJ  CAN  SAM  109.90  3.000
 3E0  CAI  CAJ  CAN  123.68  3.000
 3E0  CAN  CAJ  NAK  115.80  3.000
 3E0  CAI  CAJ  NAK  120.51  3.000
 3E0  CAC  CAI  CAH  118.93  3.000
 3E0  CAH  CAI  CAJ  119.77  3.000
 3E0  CAC  CAI  CAJ  121.30  3.000
 3E0  H10  CAH  CAG  119.68  3.000
 3E0  H10  CAH  CAI  119.07  3.000
 3E0  CAG  CAH  CAI  121.24  3.000
 3E0  H11  CAG  CAF  119.76  3.000
 3E0  H11  CAG  CAH  120.06  3.000
 3E0  CAF  CAG  CAH  120.17  3.000
 3E0  H12  CAF  CAB  120.16  3.000
 3E0  H12  CAF  CAG  121.45  3.000
 3E0  CAB  CAF  CAG  118.40  3.000
 3E0  CAC  CAB  FAA  117.99  3.000
 3E0  CAC  CAB  CAF  122.73  3.000
 3E0  FAA  CAB  CAF  119.29  3.000
 3E0  OAD  CAC  CAB  118.30  3.000
 3E0  CAB  CAC  CAI  118.53  3.000
 3E0  OAD  CAC  CAI  123.17  3.000
 3E0  CAE  OAD  CAC  115.42  3.000
 3E0  H15  CAE  H14  108.92  3.000
 3E0  H15  CAE  H13  108.53  3.000
 3E0  H14  CAE  H13  108.96  3.000
 3E0  H15  CAE  OAD  112.18  3.000
 3E0  H14  CAE  OAD  111.24  3.000
 3E0  H13  CAE  OAD  106.91  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
 3E0  CONST_01  CAJ  CAN  SAM  CAL    0.00   0.0  0
 3E0  CONST_02  CAI  CAJ  NAK  CAL  180.00   0.0  0
 3E0  CONST_03  CAN  CAJ  NAK  CAL    0.00   0.0  0
 3E0  CONST_06  SAM  CAN  CAJ  NAK    0.00   0.0  0
 3E0  CONST_07  CAN  SAM  CAL  NAK    0.00   0.0  0
 3E0  CONST_08  CAI  CAJ  CAN  SAM  180.00   0.0  0
 3E0  CONST_09  CAJ  NAK  CAL  SAM    0.00   0.0  0
 3E0  CONST_12  CAB  CAC  CAI  CAJ  180.00   0.0  0
 3E0  CONST_13  CAG  CAH  CAI  CAJ  180.00   0.0  0
 3E0  CONST_14  CAF  CAB  CAC  CAI    0.00   0.0  0
 3E0  CONST_15  CAF  CAG  CAH  CAI    0.00   0.0  0
 3E0  CONST_16  CAB  CAC  CAI  CAH    0.00   0.0  0
 3E0  CONST_17  CAB  CAF  CAG  CAH    0.00   0.0  0
 3E0  CONST_18  CAC  CAB  CAF  CAG    0.00   0.0  0
 3E0  CONST_19  CAC  CAI  CAH  CAG    0.00   0.0  0
 3E0  CONST_20  CAN  SAM  CAL  NAO  180.00   0.0  0
 3E0  CONST_21  CAJ  NAK  CAL  NAO  180.00   0.0  0
 3E0  CONST_22  OAD  CAC  CAI  CAJ    0.00   0.0  0
 3E0  CONST_23  FAA  CAB  CAC  CAI  180.00   0.0  0
 3E0  CONST_24  OAD  CAC  CAI  CAH  180.00   0.0  0
 3E0  CONST_25  FAA  CAB  CAF  CAG  180.00   0.0  0
 3E0  CONST_26  OAD  CAC  CAB  CAF  180.00   0.0  0
 3E0  CONST_27  H9   CAN  SAM  CAL  180.00   0.0  0
 3E0  CONST_28  H10  CAH  CAI  CAJ    0.00   0.0  0
 3E0  CONST_29  H11  CAG  CAH  CAI  180.00   0.0  0
 3E0  CONST_30  H12  CAF  CAG  CAH  180.00   0.0  0
 3E0  Var_01    SAM  CAL  NAO  CAP  -18.20  30.0  1
 3E0  Var_02    CAS  CAT  NAO  CAP   47.93  30.0  1
 3E0  Var_03    CAT  CAS  OAR  CAQ   61.35  30.0  1
 3E0  Var_04    CAL  NAO  CAP  CAQ  165.12  30.0  1
 3E0  Var_05    NAO  CAT  CAS  OAR  -53.74  30.0  1
 3E0  Var_06    NAO  CAP  CAQ  OAR   53.51  30.0  1
 3E0  Var_07    H3   CAQ  OAR  CAS  178.87  30.0  1
 3E0  Var_08    H13  CAE  OAD  CAC  178.73  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
 3E0  plan-1  NAO  0.020
 3E0  plan-1  CAL  0.020
 3E0  plan-1  NAK  0.020
 3E0  plan-1  SAM  0.020
 3E0  plan-1  CAN  0.020
 3E0  plan-1  CAJ  0.020
 3E0  plan-1  CAI  0.020
 3E0  plan-1  H9   0.020
 3E0  plan-2  CAJ  0.020
 3E0  plan-2  CAI  0.020
 3E0  plan-2  CAH  0.020
 3E0  plan-2  CAG  0.020
 3E0  plan-2  CAF  0.020
 3E0  plan-2  CAB  0.020
 3E0  plan-2  FAA  0.020
 3E0  plan-2  CAC  0.020
 3E0  plan-2  OAD  0.020
 3E0  plan-2  H10  0.020
 3E0  plan-2  H11  0.020
 3E0  plan-2  H12  0.020

