# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:51:47 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: ~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1C[C@@H](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)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
 B0H  B0H  ~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide  ligand  48  24  .  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_B0H
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
 B0H  CAA  C  CH3   0  -0.758   6.4644   1.6268  -2.5092
 B0H  CAB  C  CH3   0  -0.748   6.2818  -1.1924   1.5379
 B0H  CAC  C  CH3   0  -0.657  -4.9209   2.4496   2.5823
 B0H  CAD  C  CH3   0  -0.657  -7.4227   0.0809  -1.1032
 B0H  CAF  C  CR15  0  -0.562  -1.2780  -0.9175   0.7991
 B0H  CAG  C  C     0  -0.397  -6.2169   1.2116   0.8039
 B0H  CAI  C  C     0  -0.254  -3.7375   1.3544   0.6623
 B0H  CAJ  C  C     0  -0.249  -4.9224   0.2090  -1.0788
 B0H  CAP  C  C     0   0.493   3.2360  -0.4930   0.3902
 B0H  CAQ  C  CR5   0   0.499   6.0034   0.8106  -1.3677
 B0H  CAR  C  CR5   0   0.330  -1.3030  -0.1677  -0.3296
 B0H  CAS  C  CR5   0   0.182   5.8179  -0.4010   0.3740
 B0H  CAT  C  CR5   0   0.290   0.8729  -0.2781  -0.0658
 B0H  CAU  C  CR5   0   0.152   4.5643  -0.1272  -0.0775
 B0H  CAV  C  CR16  0  -0.248  -4.9252   1.2771   1.6113
 B0H  CAW  C  CR16  0  -0.251  -6.1787   0.0876  -0.2252
 B0H  NAK  N  N     0  -0.440   6.7139   0.2107  -0.4699
 B0H  NAL  N  N     0  -0.448  -0.0733   0.1911  -0.8130
 B0H  NAM  N  NH1   0  -0.707   2.1940  -0.0375  -0.3586
 B0H  NAX  N  NR6   0  -0.426  -3.7171   0.2384  -0.2682
 B0H  OAE  O  O     0  -0.448   3.0578  -1.1665   1.3923
 B0H  OAN  O  O     0  -0.422   4.6918   0.6474  -1.1927
 B0H  SAO  S  S2    0   0.233   0.3475  -1.1986   1.2990
 B0H  H1   H  HCH3  0   0.277   6.0519   1.2565  -3.4475
 B0H  H2   H  HCH3  0   0.278   6.1503   2.6650  -2.3949
 B0H  H3   H  HCH3  0   0.274   7.5487   1.5960  -2.5645
 B0H  H4   H  HCH3  0   0.260   6.9580  -1.9822   1.2090
 B0H  H5   H  HCH3  0   0.261   6.8392  -0.5562   2.2268
 B0H  H6   H  HCH3  0   0.260   5.4560  -1.6445   2.0769
 B0H  H7   H  HCH3  0   0.228  -5.7703   2.3947   3.2644
 B0H  H8   H  HCH3  0   0.226  -4.0106   2.4647   3.1844
 B0H  H9   H  HCH3  0   0.214  -4.9835   3.4020   2.0508
 B0H  H11  H  HCH3  0   0.229  -8.3281  -0.0226  -0.5030
 B0H  H12  H  HCH3  0   0.215  -7.5072   1.0123  -1.6683
 B0H  H13  H  HCR5  0   0.293  -2.1145  -1.3063   1.3571
 B0H  H14  H  H     0   0.226  -7.0762   1.0874   1.4700
 B0H  H15  H  H     0   0.200  -6.3609   2.1691   0.2855
 B0H  H16  H  HCH2  0   0.214  -2.3386   1.2347  -1.5492
 B0H  H17  H  HCH2  0   0.258  -2.6659  -0.4482  -1.9177
 B0H  H18  H  H     0   0.183  -3.7713   2.3188   0.1197
 B0H  H19  H  H     0   0.237  -2.8095   1.3522   1.2386
 B0H  H20  H  H     0   0.232  -4.8612  -0.6437  -1.7615
 B0H  H21  H  H     0   0.178  -5.0063   1.1140  -1.7099
 B0H  H22  H  HCR6  0   0.215  -4.8305   0.3486   2.1873
 B0H  H23  H  HCR6  0   0.215  -6.1244  -0.8671   0.3123
 B0H  H24  H  HNH1  0   0.431   2.3550   0.5184  -1.1876
 B0H  CAH  C  CH2   0  -0.337  -2.5263   0.2510  -1.0870
 B0H  H10  H  HCH3  0   0.226  -7.4026  -0.7426  -1.8189

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
 B0H  CAA  CAQ  single    1.477  0.020  1.477
 B0H  CAQ  NAK  aromatic  1.293  0.020  1.293
 B0H  CAQ  OAN  aromatic  1.333  0.020  1.333
 B0H  NAK  CAS  aromatic  1.374  0.020  1.374
 B0H  OAN  CAU  aromatic  1.364  0.020  1.364
 B0H  CAS  CAU  aromatic  1.360  0.020  1.360
 B0H  CAS  CAB  single    1.482  0.020  1.482
 B0H  CAU  CAP  single    1.455  0.020  1.455
 B0H  NAM  CAP  single    1.362  0.020  1.362
 B0H  NAM  CAT  single    1.374  0.020  1.374
 B0H  CAP  OAE  double    1.220  0.020  1.220
 B0H  NAL  CAT  aromatic  1.294  0.020  1.294
 B0H  NAL  CAR  aromatic  1.369  0.020  1.369
 B0H  CAT  SAO  aromatic  1.728  0.020  1.728
 B0H  CAH  CAR  single    1.498  0.020  1.498
 B0H  CAH  NAX  single    1.445  0.020  1.445
 B0H  CAJ  NAX  single    1.453  0.020  1.453
 B0H  CAJ  CAW  single    1.524  0.020  1.524
 B0H  CAR  CAF  aromatic  1.355  0.020  1.355
 B0H  CAD  CAW  single    1.523  0.020  1.523
 B0H  NAX  CAI  single    1.453  0.020  1.453
 B0H  CAW  CAG  single    1.524  0.020  1.524
 B0H  SAO  CAF  aromatic  1.724  0.020  1.724
 B0H  CAI  CAV  single    1.522  0.020  1.522
 B0H  CAG  CAV  single    1.525  0.020  1.525
 B0H  CAV  CAC  single    1.522  0.020  1.522
 B0H  CAA  H1   single    0.970  0.020  1.090
 B0H  CAA  H2   single    0.970  0.020  1.090
 B0H  CAA  H3   single    0.970  0.020  1.090
 B0H  CAB  H4   single    0.970  0.020  1.090
 B0H  CAB  H5   single    0.970  0.020  1.090
 B0H  CAB  H6   single    0.970  0.020  1.090
 B0H  CAC  H7   single    0.970  0.020  1.090
 B0H  CAC  H8   single    0.970  0.020  1.090
 B0H  CAC  H9   single    0.970  0.020  1.090
 B0H  CAD  H10  single    0.970  0.020  1.090
 B0H  CAD  H11  single    0.970  0.020  1.090
 B0H  CAD  H12  single    0.970  0.020  1.090
 B0H  CAF  H13  single    0.930  0.020  1.080
 B0H  CAG  H14  single    0.970  0.020  1.090
 B0H  CAG  H15  single    0.970  0.020  1.090
 B0H  CAH  H16  single    0.970  0.020  1.090
 B0H  CAH  H17  single    0.970  0.020  1.090
 B0H  CAI  H18  single    0.970  0.020  1.090
 B0H  CAI  H19  single    0.970  0.020  1.090
 B0H  CAJ  H20  single    0.970  0.020  1.090
 B0H  CAJ  H21  single    0.970  0.020  1.090
 B0H  CAV  H22  single    0.970  0.020  1.090
 B0H  CAW  H23  single    0.970  0.020  1.090
 B0H  NAM  H24  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
 B0H  H3   CAA  H2   108.65  3.000
 B0H  H3   CAA  H1   108.93  3.000
 B0H  H2   CAA  H1   107.73  3.000
 B0H  H3   CAA  CAQ  109.59  3.000
 B0H  H2   CAA  CAQ  110.80  3.000
 B0H  H1   CAA  CAQ  111.07  3.000
 B0H  H6   CAB  H5   108.56  3.000
 B0H  H6   CAB  H4   108.67  3.000
 B0H  H5   CAB  H4   107.22  3.000
 B0H  H6   CAB  CAS  111.99  3.000
 B0H  H5   CAB  CAS  110.15  3.000
 B0H  H4   CAB  CAS  110.12  3.000
 B0H  H9   CAC  H8   107.70  3.000
 B0H  H9   CAC  H7   107.67  3.000
 B0H  H8   CAC  H7   107.77  3.000
 B0H  H9   CAC  CAV  111.16  3.000
 B0H  H8   CAC  CAV  111.40  3.000
 B0H  H7   CAC  CAV  110.97  3.000
 B0H  H12  CAD  H11  107.53  3.000
 B0H  H12  CAD  H10  107.79  3.000
 B0H  H11  CAD  H10  107.72  3.000
 B0H  H12  CAD  CAW  110.96  3.000
 B0H  H11  CAD  CAW  111.17  3.000
 B0H  H10  CAD  CAW  111.49  3.000
 B0H  H13  CAF  SAO  121.52  3.000
 B0H  H13  CAF  CAR  128.05  3.000
 B0H  SAO  CAF  CAR  110.43  3.000
 B0H  H15  CAG  H14  106.45  3.000
 B0H  H15  CAG  CAW  109.11  3.000
 B0H  H14  CAG  CAW  110.29  3.000
 B0H  H15  CAG  CAV  108.88  3.000
 B0H  H14  CAG  CAV  110.35  3.000
 B0H  CAW  CAG  CAV  111.59  3.000
 B0H  H19  CAI  H18  106.63  3.000
 B0H  H19  CAI  NAX  108.93  3.000
 B0H  H18  CAI  NAX  110.83  3.000
 B0H  H19  CAI  CAV  109.50  3.000
 B0H  H18  CAI  CAV  109.02  3.000
 B0H  NAX  CAI  CAV  111.79  3.000
 B0H  H21  CAJ  H20  106.60  3.000
 B0H  H21  CAJ  NAX  111.38  3.000
 B0H  H20  CAJ  NAX  108.52  3.000
 B0H  H21  CAJ  CAW  108.79  3.000
 B0H  H20  CAJ  CAW  109.49  3.000
 B0H  NAX  CAJ  CAW  111.91  3.000
 B0H  OAE  CAP  NAM  121.63  3.000
 B0H  OAE  CAP  CAU  122.41  3.000
 B0H  NAM  CAP  CAU  115.96  3.000
 B0H  OAN  CAQ  NAK  113.13  3.000
 B0H  OAN  CAQ  CAA  118.43  3.000
 B0H  NAK  CAQ  CAA  128.44  3.000
 B0H  NAL  CAR  CAH  118.79  3.000
 B0H  CAH  CAR  CAF  126.20  3.000
 B0H  NAL  CAR  CAF  114.99  3.000
 B0H  NAK  CAS  CAU  107.90  3.000
 B0H  CAU  CAS  CAB  131.05  3.000
 B0H  NAK  CAS  CAB  121.06  3.000
 B0H  SAO  CAT  NAM  123.63  3.000
 B0H  SAO  CAT  NAL  115.28  3.000
 B0H  NAM  CAT  NAL  121.10  3.000
 B0H  OAN  CAU  CAS  107.44  3.000
 B0H  CAS  CAU  CAP  133.16  3.000
 B0H  OAN  CAU  CAP  119.41  3.000
 B0H  H22  CAV  CAI  107.64  3.000
 B0H  H22  CAV  CAG  108.36  3.000
 B0H  CAI  CAV  CAG  109.45  3.000
 B0H  H22  CAV  CAC  108.47  3.000
 B0H  CAG  CAV  CAC  111.92  3.000
 B0H  CAI  CAV  CAC  110.87  3.000
 B0H  H23  CAW  CAJ  107.64  3.000
 B0H  H23  CAW  CAG  108.19  3.000
 B0H  CAJ  CAW  CAG  109.88  3.000
 B0H  H23  CAW  CAD  108.61  3.000
 B0H  CAG  CAW  CAD  111.84  3.000
 B0H  CAJ  CAW  CAD  110.55  3.000
 B0H  CAS  NAK  CAQ  105.95  3.000
 B0H  CAT  NAL  CAR  110.97  3.000
 B0H  H24  NAM  CAT  115.08  3.000
 B0H  H24  NAM  CAP  120.87  3.000
 B0H  CAT  NAM  CAP  124.05  3.000
 B0H  CAJ  NAX  CAI  111.17  3.000
 B0H  CAI  NAX  CAH  111.57  3.000
 B0H  CAJ  NAX  CAH  111.57  3.000
 B0H  CAU  OAN  CAQ  105.59  3.000
 B0H  CAT  SAO  CAF   88.33  3.000
 B0H  H17  CAH  H16  105.86  3.000
 B0H  H17  CAH  NAX  108.62  3.000
 B0H  H16  CAH  NAX  112.67  3.000
 B0H  H17  CAH  CAR  108.01  3.000
 B0H  H16  CAH  CAR  108.79  3.000
 B0H  NAX  CAH  CAR  112.58  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
 B0H  CONST_01  CAT  NAL  CAR  CAF     0.00   0.0  0
 B0H  CONST_02  NAL  CAT  SAO  CAF     0.00   0.0  0
 B0H  CONST_03  CAU  CAS  NAK  CAQ     0.00   0.0  0
 B0H  CONST_04  CAS  CAU  OAN  CAQ     0.00   0.0  0
 B0H  CONST_05  SAO  CAT  NAL  CAR     0.00   0.0  0
 B0H  CONST_06  CAT  SAO  CAF  CAR     0.00   0.0  0
 B0H  CONST_07  OAN  CAQ  NAK  CAS     0.00   0.0  0
 B0H  CONST_08  NAK  CAQ  OAN  CAU     0.00   0.0  0
 B0H  CONST_09  OAN  CAU  CAS  NAK     0.00   0.0  0
 B0H  CONST_10  SAO  CAF  CAR  NAL     0.00   0.0  0
 B0H  CONST_11  CAS  NAK  CAQ  CAA   180.00   0.0  0
 B0H  CONST_12  CAU  OAN  CAQ  CAA   180.00   0.0  0
 B0H  CONST_13  CAQ  NAK  CAS  CAB   180.00   0.0  0
 B0H  CONST_14  OAN  CAU  CAS  CAB   180.00   0.0  0
 B0H  CONST_15  NAM  CAT  SAO  CAF   180.00   0.0  0
 B0H  CONST_16  CAT  NAL  CAR  CAH   180.00   0.0  0
 B0H  CONST_17  SAO  CAF  CAR  CAH   180.00   0.0  0
 B0H  CONST_18  CAQ  OAN  CAU  CAP   180.00   0.0  0
 B0H  CONST_19  NAK  CAS  CAU  CAP   180.00   0.0  0
 B0H  CONST_20  NAM  CAT  NAL  CAR   180.00   0.0  0
 B0H  CONST_21  H13  CAF  SAO  CAT   180.00   0.0  0
 B0H  CONST_22  CAU  CAP  NAM  CAT   180.00   0.0  0
 B0H  CONST_23  NAL  CAT  NAM  CAP   180.00   0.0  0
 B0H  CONST_24  SAO  CAT  NAM  CAP     0.00   0.0  0
 B0H  CONST_25  H24  NAM  CAT  NAL     0.00   0.0  0
 B0H  CONST_26  OAE  CAP  NAM  CAT     0.00   0.0  0
 B0H  Var_01    CAW  CAJ  NAX  CAI   -59.13  30.0  1
 B0H  Var_02    CAV  CAI  NAX  CAJ    59.87  30.0  1
 B0H  Var_03    NAX  CAH  CAR  CAF    22.55  30.0  1
 B0H  Var_04    CAR  CAH  NAX  CAI    73.86  30.0  2
 B0H  Var_05    NAM  CAP  CAU  CAS  -178.81  30.0  2
 B0H  Var_06    H4   CAB  CAS  CAU   123.53  30.0  2
 B0H  Var_07    H1   CAA  CAQ  NAK   125.55  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 B0H  chir_01  CAV  CAI  CAG  CAC  positiv
 B0H  chir_02  CAW  CAG  CAD  CAJ  negativ

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
 B0H  plan-1  CAA  0.020
 B0H  plan-1  CAB  0.020
 B0H  plan-1  CAP  0.020
 B0H  plan-1  CAQ  0.020
 B0H  plan-1  CAS  0.020
 B0H  plan-1  CAU  0.020
 B0H  plan-1  NAK  0.020
 B0H  plan-1  OAN  0.020
 B0H  plan-2  CAF  0.020
 B0H  plan-2  CAR  0.020
 B0H  plan-2  CAT  0.020
 B0H  plan-2  NAL  0.020
 B0H  plan-2  NAM  0.020
 B0H  plan-2  SAO  0.020
 B0H  plan-2  H13  0.020
 B0H  plan-2  CAH  0.020
 B0H  plan-3  CAP  0.020
 B0H  plan-3  CAT  0.020
 B0H  plan-3  CAU  0.020
 B0H  plan-3  NAM  0.020
 B0H  plan-3  OAE  0.020
 B0H  plan-3  H24  0.020

