# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 02:26:42 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: (4R)-1-acetyl-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3
#
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
 X6C  X6C  (4R)-1-acetyl-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide  ligand  43  24  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_X6C
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
 X6C  CAA   C  CH3   0  -0.797   5.9476   0.9265   1.4587
 X6C  CAQ   C  C     0   0.519   4.8137   1.0134   0.4703
 X6C  OAB   O  O     0  -0.507   4.5373   2.0492  -0.1243
 X6C  N     N  NR5   0  -0.456   4.1145  -0.1144   0.2555
 X6C  CD2   C  CH2   0  -0.294   4.3651  -1.4233   0.8346
 X6C  CG    C  CR15  0   0.003   3.7360  -2.3662  -0.1854
 X6C  OD1   O  OH1   0  -0.667   4.5541  -2.5438  -1.3179
 X6C  CB    C  CH2   0  -0.503   2.5096  -1.5791  -0.6192
 X6C  CA    C  CR15  0  -0.171   3.0084  -0.1251  -0.6769
 X6C  C     C  C     0   0.551   1.9050   0.8291  -0.2445
 X6C  O     O  O     0  -0.479   1.6578   1.0470   0.9290
 X6C  NAO   N  NH1   0  -0.642   1.1833   1.3382  -1.2556
 X6C  CAK   C  CH2   0  -0.326   0.0283   2.1677  -1.0371
 X6C  CAS   C  CR6   0   0.074  -1.2205   1.4219  -0.6281
 X6C  CAF   C  CR16  0  -0.279  -1.3280   0.0394  -0.6871
 X6C  CAH   C  CR16  0  -0.280  -2.5005  -0.6041  -0.3179
 X6C  CAE   C  CR16  0  -0.268  -2.3261   2.1515  -0.1922
 X6C  CAG   C  CR16  0  -0.307  -3.5002   1.5206   0.1707
 X6C  CAT   C  CR6   0  -0.009  -3.6041   0.1274   0.1182
 X6C  CAU   C  CR5   0   0.355  -4.8419  -0.5185   0.5141
 X6C  OAP   O  O     0  -0.402  -4.9505  -1.8651   0.3830
 X6C  CAI   C  CR15  0   0.162  -6.1723  -2.1747   0.8271
 X6C  NAN   N  N     0  -0.410  -6.8528  -1.1608   1.2276
 X6C  CAJ   C  CR15  0  -0.239  -6.0168  -0.0842   1.0368
 X6C  HAA1  H  HCH3  0   0.268   6.3283   1.9229   1.6683
 X6C  HAA2  H  HCH3  0   0.263   5.6383   0.4628   2.3954
 X6C  HAA3  H  HCH3  0   0.269   6.7655   0.3264   1.0549
 X6C  HD21  H  HCH2  0   0.267   5.4297  -1.6134   0.9747
 X6C  HD22  H  HCH2  0   0.247   3.8736  -1.5336   1.8061
 X6C  HA    H  HCR5  0   0.280   3.3516   0.1266  -1.6854
 X6C  HG    H  HCR5  0   0.245   3.4670  -3.3231   0.2749
 X6C  HD1   H  HOH1  0   0.454   5.3664  -2.9817  -1.0451
 X6C  HB1C  H  HCH2  0   0.275   2.0991  -1.9170  -1.5702
 X6C  HB2C  H  HCH2  0   0.262   1.7330  -1.6904   0.1410
 X6C  HAO   H  HNH1  0   0.409   1.4515   1.1326  -2.2039
 X6C  HAK1  H  HCH2  0   0.262   0.2579   2.9223  -0.2818
 X6C  HAK2  H  HCH2  0   0.281  -0.1651   2.7105  -1.9633
 X6C  HAF   H  HCR6  0   0.250  -0.4938  -0.5580  -1.0319
 X6C  HAE   H  HCR6  0   0.256  -2.2692   3.2324  -0.1379
 X6C  HAH   H  HCR6  0   0.257  -2.5412  -1.6839  -0.3732
 X6C  HAG   H  HCR6  0   0.253  -4.3414   2.1192   0.4968
 X6C  HAJ   H  HCR5  0   0.275  -6.3163   0.9209   1.2855
 X6C  HAI   H  HCR5  0   0.297  -6.4629  -3.2137   0.8083

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
 X6C  CAA  CAQ   single    1.507  0.020  1.507
 X6C  CAQ  OAB   double    1.226  0.020  1.226
 X6C  CAQ  N     single    1.344  0.020  1.344
 X6C  N    CD2   single    1.453  0.020  1.453
 X6C  N    CA    single    1.447  0.020  1.447
 X6C  CD2  CG    single    1.525  0.020  1.525
 X6C  CG   OD1   single    1.408  0.020  1.408
 X6C  CG   CB    single    1.520  0.020  1.520
 X6C  CB   CA    single    1.538  0.020  1.538
 X6C  CA   C     single    1.522  0.020  1.522
 X6C  C    O     double    1.219  0.020  1.219
 X6C  C    NAO   single    1.342  0.020  1.342
 X6C  NAO  CAK   single    1.439  0.020  1.439
 X6C  CAK  CAS   single    1.511  0.020  1.511
 X6C  CAS  CAF   aromatic  1.388  0.020  1.388
 X6C  CAS  CAE   aromatic  1.394  0.020  1.394
 X6C  CAF  CAH   aromatic  1.388  0.020  1.388
 X6C  CAH  CAT   aromatic  1.394  0.020  1.394
 X6C  CAE  CAG   aromatic  1.381  0.020  1.381
 X6C  CAG  CAT   aromatic  1.398  0.020  1.398
 X6C  CAT  CAU   single    1.451  0.020  1.451
 X6C  CAU  OAP   aromatic  1.357  0.020  1.357
 X6C  CAU  CAJ   aromatic  1.357  0.020  1.357
 X6C  OAP  CAI   aromatic  1.336  0.020  1.336
 X6C  CAI  NAN   aromatic  1.285  0.020  1.285
 X6C  NAN  CAJ   aromatic  1.376  0.020  1.376
 X6C  CAA  HAA1  single    0.970  0.020  1.090
 X6C  CAA  HAA2  single    0.970  0.020  1.090
 X6C  CAA  HAA3  single    0.970  0.020  1.090
 X6C  CD2  HD21  single    0.970  0.020  1.090
 X6C  CD2  HD22  single    0.970  0.020  1.090
 X6C  CA   HA    single    0.970  0.020  1.090
 X6C  CG   HG    single    0.970  0.020  1.090
 X6C  OD1  HD1   single    0.850  0.020  0.980
 X6C  CB   HB1C  single    0.970  0.020  1.090
 X6C  CB   HB2C  single    0.970  0.020  1.090
 X6C  NAO  HAO   single    0.860  0.020  1.020
 X6C  CAK  HAK1  single    0.970  0.020  1.090
 X6C  CAK  HAK2  single    0.970  0.020  1.090
 X6C  CAF  HAF   single    0.930  0.020  1.080
 X6C  CAE  HAE   single    0.930  0.020  1.080
 X6C  CAH  HAH   single    0.930  0.020  1.080
 X6C  CAG  HAG   single    0.930  0.020  1.080
 X6C  CAJ  HAJ   single    0.930  0.020  1.080
 X6C  CAI  HAI   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
 X6C  HAA3  CAA  HAA2  107.25  3.000
 X6C  HAA3  CAA  HAA1  108.22  3.000
 X6C  HAA2  CAA  HAA1  108.88  3.000
 X6C  HAA3  CAA  CAQ   110.66  3.000
 X6C  HAA2  CAA  CAQ   112.01  3.000
 X6C  HAA1  CAA  CAQ   109.71  3.000
 X6C  N     CAQ  OAB   120.94  3.000
 X6C  N     CAQ  CAA   116.61  3.000
 X6C  OAB   CAQ  CAA   122.45  3.000
 X6C  CA    N    CD2   112.46  3.000
 X6C  CA    N    CAQ   120.46  3.000
 X6C  CD2   N    CAQ   127.04  3.000
 X6C  HD22  CD2  HD21  107.87  3.000
 X6C  HD22  CD2  CG    110.26  3.000
 X6C  HD21  CD2  CG    112.39  3.000
 X6C  HD22  CD2  N     111.54  3.000
 X6C  HD21  CD2  N     112.12  3.000
 X6C  CG    CD2  N     102.67  3.000
 X6C  HG    CG   CB    111.97  3.000
 X6C  HG    CG   OD1   111.75  3.000
 X6C  CB    CG   OD1   107.72  3.000
 X6C  HG    CG   CD2   111.12  3.000
 X6C  CB    CG   CD2   101.74  3.000
 X6C  OD1   CG   CD2   112.10  3.000
 X6C  HD1   OD1  CG    108.65  3.000
 X6C  HB2C  CB   HB1C  107.94  3.000
 X6C  HB2C  CB   CA    110.66  3.000
 X6C  HB1C  CB   CA    112.49  3.000
 X6C  HB2C  CB   CG    108.79  3.000
 X6C  HB1C  CB   CG    113.10  3.000
 X6C  CA    CB   CG    103.80  3.000
 X6C  HA    CA   C     110.18  3.000
 X6C  HA    CA   CB    110.71  3.000
 X6C  C     CA   CB    110.30  3.000
 X6C  HA    CA   N     110.63  3.000
 X6C  C     CA   N     111.51  3.000
 X6C  CB    CA   N     103.34  3.000
 X6C  NAO   C    O     123.25  3.000
 X6C  NAO   C    CA    114.44  3.000
 X6C  O     C    CA    122.19  3.000
 X6C  HAO   NAO  CAK   118.34  3.000
 X6C  HAO   NAO  C     119.26  3.000
 X6C  CAK   NAO  C     122.40  3.000
 X6C  HAK2  CAK  HAK1  106.30  3.000
 X6C  HAK2  CAK  CAS   109.20  3.000
 X6C  HAK1  CAK  CAS   109.13  3.000
 X6C  HAK2  CAK  NAO   107.47  3.000
 X6C  HAK1  CAK  NAO   109.55  3.000
 X6C  CAS   CAK  NAO   114.84  3.000
 X6C  CAE   CAS  CAF   118.23  3.000
 X6C  CAE   CAS  CAK   118.79  3.000
 X6C  CAF   CAS  CAK   122.96  3.000
 X6C  HAF   CAF  CAH   118.68  3.000
 X6C  HAF   CAF  CAS   120.25  3.000
 X6C  CAH   CAF  CAS   121.07  3.000
 X6C  HAH   CAH  CAT   120.66  3.000
 X6C  HAH   CAH  CAF   118.75  3.000
 X6C  CAT   CAH  CAF   120.59  3.000
 X6C  HAE   CAE  CAG   119.14  3.000
 X6C  HAE   CAE  CAS   119.72  3.000
 X6C  CAG   CAE  CAS   121.13  3.000
 X6C  HAG   CAG  CAT   120.30  3.000
 X6C  HAG   CAG  CAE   119.14  3.000
 X6C  CAT   CAG  CAE   120.56  3.000
 X6C  CAU   CAT  CAG   119.78  3.000
 X6C  CAU   CAT  CAH   121.81  3.000
 X6C  CAG   CAT  CAH   118.41  3.000
 X6C  CAJ   CAU  OAP   106.58  3.000
 X6C  CAJ   CAU  CAT   134.51  3.000
 X6C  OAP   CAU  CAT   118.91  3.000
 X6C  CAI   OAP  CAU   105.71  3.000
 X6C  HAI   CAI  NAN   128.50  3.000
 X6C  HAI   CAI  OAP   117.61  3.000
 X6C  NAN   CAI  OAP   113.89  3.000
 X6C  CAJ   NAN  CAI   104.61  3.000
 X6C  HAJ   CAJ  NAN   121.91  3.000
 X6C  HAJ   CAJ  CAU   128.89  3.000
 X6C  NAN   CAJ  CAU   109.20  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
 X6C  CONST_01  CAT   CAH  CAF  CAS     0.00   0.0  0
 X6C  CONST_02  CAT   CAG  CAE  CAS     0.00   0.0  0
 X6C  CONST_03  CAG   CAE  CAS  CAF     0.00   0.0  0
 X6C  CONST_04  CAG   CAT  CAH  CAF     0.00   0.0  0
 X6C  CONST_05  CAU   CAT  CAH  CAF   180.00   0.0  0
 X6C  CONST_06  CAE   CAS  CAF  CAH     0.00   0.0  0
 X6C  CONST_07  CAE   CAG  CAT  CAH     0.00   0.0  0
 X6C  CONST_08  OAP   CAU  CAT  CAH     0.00   0.0  0
 X6C  CONST_09  CAJ   CAU  CAT  CAH   180.00   0.0  0
 X6C  CONST_10  CAU   CAT  CAG  CAE   180.00   0.0  0
 X6C  CONST_11  OAP   CAU  CAT  CAG   180.00   0.0  0
 X6C  CONST_12  CAJ   CAU  CAT  CAG     0.00   0.0  0
 X6C  CONST_13  CAI   OAP  CAU  CAT   180.00   0.0  0
 X6C  CONST_14  NAN   CAJ  CAU  CAT   180.00   0.0  0
 X6C  CONST_15  NAN   CAI  OAP  CAU     0.00   0.0  0
 X6C  CONST_16  CAI   NAN  CAJ  CAU     0.00   0.0  0
 X6C  CONST_17  NAN   CAJ  CAU  OAP     0.00   0.0  0
 X6C  CONST_18  CAJ   NAN  CAI  OAP     0.00   0.0  0
 X6C  CONST_19  CAJ   CAU  OAP  CAI     0.00   0.0  0
 X6C  CONST_20  CAH   CAF  CAS  CAK   180.00   0.0  0
 X6C  CONST_21  CAG   CAE  CAS  CAK   180.00   0.0  0
 X6C  CONST_22  HAH   CAH  CAF  CAS   180.00   0.0  0
 X6C  CONST_23  HAG   CAG  CAE  CAS   180.00   0.0  0
 X6C  CONST_24  HAE   CAE  CAS  CAF   180.00   0.0  0
 X6C  CONST_25  HAF   CAF  CAS  CAE   180.00   0.0  0
 X6C  CONST_26  HAJ   CAJ  CAU  CAT     0.00   0.0  0
 X6C  CONST_27  HAI   CAI  OAP  CAU   180.00   0.0  0
 X6C  CONST_28  CD2   N    CAQ  CAA     0.00   0.0  0
 X6C  CONST_29  CA    N    CAQ  CAA   180.00   0.0  0
 X6C  CONST_30  CD2   N    CAQ  OAB   180.00   0.0  0
 X6C  CONST_31  CA    N    CAQ  OAB     0.00   0.0  0
 X6C  CONST_32  CAK   NAO  C    CA    180.00   0.0  0
 X6C  CONST_33  HAO   NAO  C    CA      0.00   0.0  0
 X6C  CONST_34  CAK   NAO  C    O       0.00   0.0  0
 X6C  Var_01    CA    N    CD2  CG     22.19  30.0  1
 X6C  Var_02    CAF   CAS  CAK  NAO   -11.09  30.0  2
 X6C  Var_03    CAS   CAK  NAO  C     -77.04  30.0  3
 X6C  Var_04    HAA1  CAA  CAQ  N    -170.84  30.0  3

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
 X6C  chir_01  CG  CD2  OD1  CB  positiv
 X6C  chir_02  CA  N    C    CB  positiv

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
 X6C  plan-1  CAT  0.020
 X6C  plan-1  CAU  0.020
 X6C  plan-1  OAP  0.020
 X6C  plan-1  CAI  0.020
 X6C  plan-1  NAN  0.020
 X6C  plan-1  CAJ  0.020
 X6C  plan-1  HAJ  0.020
 X6C  plan-1  HAI  0.020
 X6C  plan-2  CAK  0.020
 X6C  plan-2  CAS  0.020
 X6C  plan-2  CAF  0.020
 X6C  plan-2  CAH  0.020
 X6C  plan-2  CAE  0.020
 X6C  plan-2  CAG  0.020
 X6C  plan-2  CAT  0.020
 X6C  plan-2  CAU  0.020
 X6C  plan-2  HAF  0.020
 X6C  plan-2  HAE  0.020
 X6C  plan-2  HAH  0.020
 X6C  plan-2  HAG  0.020
 X6C  plan-3  CA   0.020
 X6C  plan-3  C    0.020
 X6C  plan-3  O    0.020
 X6C  plan-3  NAO  0.020
 X6C  plan-3  CAK  0.020
 X6C  plan-3  HAO  0.020
 X6C  plan-4  CAA  0.020
 X6C  plan-4  CAQ  0.020
 X6C  plan-4  OAB  0.020
 X6C  plan-4  N    0.020
 X6C  plan-4  CD2  0.020
 X6C  plan-4  CA   0.020

