# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:24:04 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O
#
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
 FV8  FV8  (4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide  ligand  43  25  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FV8
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
 FV8  CAJ  C  CR15  0  -0.129  -5.5709   2.2075  -0.0711
 FV8  NAN  N  NR15  0  -0.561  -6.8579   2.2205   0.3834
 FV8  CAI  C  CR15  0   0.085  -7.2522   0.9415   0.5213
 FV8  NAO  N  N     0  -0.461  -6.3012   0.1075   0.1841
 FV8  CAT  C  CR5   0   0.140  -5.2391   0.8861  -0.1923
 FV8  CAK  C  CH2   0  -0.529  -3.9402   0.2950  -0.6214
 FV8  CAL  C  CH2   0  -0.290  -3.2270  -0.3867   0.5486
 FV8  NAY  N  NT    0  -0.210  -1.9988  -1.0448   0.1567
 FV8  OAE  O  OH1   0  -0.543  -2.1574  -2.2059  -0.5591
 FV8  C    C  C     0   0.552  -0.8089  -0.4118   0.0591
 FV8  O    O  O     0  -0.466  -0.6365   0.7035   0.5139
 FV8  CA   C  CR15  0  -0.277   0.3112  -1.2013  -0.6180
 FV8  N    N  N     0  -0.542   1.4788  -0.3595  -0.7497
 FV8  CB   C  CR15  0  -0.028   0.8177  -2.3960   0.2310
 FV8  CG2  C  CH3   0  -0.671   1.0754  -3.6475  -0.5762
 FV8  OG1  O  O     0  -0.463   2.0680  -1.8921   0.7559
 FV8  CAR  C  CR5   0   0.645   2.3643  -0.7992   0.0576
 FV8  CAV  C  CR6   0  -0.160   3.6611  -0.1705   0.2524
 FV8  CAH  C  CR16  0  -0.312   4.6231  -0.7114   1.1140
 FV8  CAF  C  CR16  0  -0.264   5.8363  -0.0764   1.2702
 FV8  CAG  C  CR16  0  -0.339   6.1096   1.0993   0.5717
 FV8  CAS  C  CR6   0   0.304   5.1710   1.6463  -0.2829
 FV8  OAC  O  OH1   0  -0.634   5.4582   2.7840  -0.9464
 FV8  CAU  C  CR6   0   0.254   3.9286   1.0117  -0.4503
 FV8  OAD  O  OH1   0  -0.645   3.0644   1.5888  -1.2897
 FV8  H1   H  HCR5  0   0.283  -5.0159   3.1094  -0.2668
 FV8  H2   H  HNR5  0   0.420  -7.4133   3.0385   0.5758
 FV8  H3   H  HCR5  0   0.276  -8.2391   0.6743   0.8668
 FV8  H5   H  HCH2  0   0.248  -4.1062  -0.4354  -1.4172
 FV8  H6   H  HCH2  0   0.251  -3.2995   1.0786  -1.0304
 FV8  H7   H  HCH2  0   0.262  -2.9869   0.3416   1.3210
 FV8  H8   H  HCH2  0   0.261  -3.8752  -1.1347   1.0080
 FV8  H9   H  HOH1  0   0.482  -2.2517  -2.9118   0.0953
 FV8  H10  H  HCR5  0   0.303  -0.0232  -1.5380  -1.6015
 FV8  H11  H  HCR5  0   0.273   0.1825  -2.6165   1.0902
 FV8  H12  H  HCH3  0   0.241   1.7100  -3.4398  -1.4389
 FV8  H13  H  HCH3  0   0.255   1.5533  -4.4148   0.0319
 FV8  H14  H  HCH3  0   0.245   0.1311  -4.0495  -0.9422
 FV8  H15  H  HCR6  0   0.262   4.4151  -1.6254   1.6524
 FV8  H16  H  HCR6  0   0.260   6.5834  -0.4885   1.9341
 FV8  H17  H  HCR6  0   0.272   7.0650   1.5952   0.6909
 FV8  H18  H  HOH1  0   0.474   4.7253   3.0268  -1.5253
 FV8  H19  H  HOH1  0   0.479   2.2368   1.0328  -1.3155

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
 FV8  OAC  CAS  single    1.348  0.020  1.348
 FV8  CAS  CAG  aromatic  1.382  0.020  1.382
 FV8  CAS  CAU  aromatic  1.405  0.020  1.405
 FV8  NAN  CAI  aromatic  1.345  0.020  1.345
 FV8  NAN  CAJ  aromatic  1.365  0.020  1.365
 FV8  OAD  CAU  single    1.336  0.020  1.336
 FV8  CAI  NAO  aromatic  1.309  0.020  1.309
 FV8  CAJ  CAT  aromatic  1.368  0.020  1.368
 FV8  CAG  CAF  aromatic  1.395  0.020  1.395
 FV8  NAO  CAT  aromatic  1.370  0.020  1.370
 FV8  CAU  CAV  aromatic  1.401  0.020  1.401
 FV8  CAT  CAK  single    1.490  0.020  1.490
 FV8  CAK  CAL  single    1.530  0.020  1.530
 FV8  OAE  NAY  single    1.373  0.020  1.373
 FV8  CAF  CAH  aromatic  1.378  0.020  1.378
 FV8  CAV  CAH  aromatic  1.400  0.020  1.400
 FV8  CAV  CAR  single    1.454  0.020  1.454
 FV8  N    CAR  double    1.276  0.020  1.276
 FV8  N    CA   single    1.445  0.020  1.445
 FV8  NAY  CAL  single    1.447  0.020  1.447
 FV8  NAY  C    single    1.351  0.020  1.351
 FV8  CAR  OG1  single    1.330  0.020  1.330
 FV8  CA   C    single    1.529  0.020  1.529
 FV8  CA   CB   single    1.551  0.020  1.551
 FV8  C    O    double    1.217  0.020  1.217
 FV8  OG1  CB   single    1.447  0.020  1.447
 FV8  CB   CG2  single    1.511  0.020  1.511
 FV8  CAJ  H1   single    0.930  0.020  1.080
 FV8  NAN  H2   single    0.860  0.020  1.020
 FV8  CAI  H3   single    0.930  0.020  1.080
 FV8  CAK  H5   single    0.970  0.020  1.090
 FV8  CAK  H6   single    0.970  0.020  1.090
 FV8  CAL  H7   single    0.970  0.020  1.090
 FV8  CAL  H8   single    0.970  0.020  1.090
 FV8  OAE  H9   single    0.850  0.020  0.980
 FV8  CA   H10  single    0.970  0.020  1.090
 FV8  CB   H11  single    0.970  0.020  1.090
 FV8  CG2  H12  single    0.970  0.020  1.090
 FV8  CG2  H13  single    0.970  0.020  1.090
 FV8  CG2  H14  single    0.970  0.020  1.090
 FV8  CAH  H15  single    0.930  0.020  1.080
 FV8  CAF  H16  single    0.930  0.020  1.080
 FV8  CAG  H17  single    0.930  0.020  1.080
 FV8  OAC  H18  single    0.850  0.020  0.980
 FV8  OAD  H19  single    0.850  0.020  0.980

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
 FV8  H1   CAJ  CAT  131.91  3.000
 FV8  H1   CAJ  NAN  122.58  3.000
 FV8  CAT  CAJ  NAN  105.51  3.000
 FV8  H2   NAN  CAI  126.21  3.000
 FV8  H2   NAN  CAJ  126.24  3.000
 FV8  CAI  NAN  CAJ  107.54  3.000
 FV8  H3   CAI  NAO  126.09  3.000
 FV8  H3   CAI  NAN  122.42  3.000
 FV8  NAO  CAI  NAN  111.49  3.000
 FV8  CAT  NAO  CAI  105.78  3.000
 FV8  CAK  CAT  NAO  121.97  3.000
 FV8  CAK  CAT  CAJ  128.33  3.000
 FV8  NAO  CAT  CAJ  109.68  3.000
 FV8  H6   CAK  H5   107.22  3.000
 FV8  H6   CAK  CAL  109.43  3.000
 FV8  H5   CAK  CAL  109.25  3.000
 FV8  H6   CAK  CAT  109.56  3.000
 FV8  H5   CAK  CAT  110.03  3.000
 FV8  CAL  CAK  CAT  111.27  3.000
 FV8  H8   CAL  H7   106.92  3.000
 FV8  H8   CAL  NAY  107.84  3.000
 FV8  H7   CAL  NAY  108.01  3.000
 FV8  H8   CAL  CAK  110.51  3.000
 FV8  H7   CAL  CAK  110.32  3.000
 FV8  NAY  CAL  CAK  113.01  3.000
 FV8  C    NAY  OAE  117.39  3.000
 FV8  C    NAY  CAL  123.62  3.000
 FV8  OAE  NAY  CAL  115.32  3.000
 FV8  H9   OAE  NAY  106.00  3.000
 FV8  CA   C    O    122.36  3.000
 FV8  O    C    NAY  121.81  3.000
 FV8  CA   C    NAY  115.80  3.000
 FV8  H10  CA   CB   110.83  3.000
 FV8  H10  CA   N    110.17  3.000
 FV8  CB   CA   N    103.58  3.000
 FV8  H10  CA   C    109.50  3.000
 FV8  CB   CA   C    113.25  3.000
 FV8  N    CA   C    109.36  3.000
 FV8  CAR  N    CA   107.59  3.000
 FV8  H11  CB   OG1  106.73  3.000
 FV8  H11  CB   CG2  110.64  3.000
 FV8  OG1  CB   CG2  109.57  3.000
 FV8  H11  CB   CA   113.37  3.000
 FV8  CG2  CB   CA   113.65  3.000
 FV8  OG1  CB   CA   102.27  3.000
 FV8  H14  CG2  H13  107.93  3.000
 FV8  H14  CG2  H12  107.98  3.000
 FV8  H13  CG2  H12  108.68  3.000
 FV8  H14  CG2  CB   109.70  3.000
 FV8  H13  CG2  CB   111.09  3.000
 FV8  H12  CG2  CB   111.34  3.000
 FV8  CAR  OG1  CB   106.76  3.000
 FV8  CAV  CAR  OG1  118.91  3.000
 FV8  OG1  CAR  N    117.41  3.000
 FV8  CAV  CAR  N    123.67  3.000
 FV8  CAU  CAV  CAH  120.23  3.000
 FV8  CAH  CAV  CAR  121.88  3.000
 FV8  CAU  CAV  CAR  117.90  3.000
 FV8  H15  CAH  CAF  120.17  3.000
 FV8  H15  CAH  CAV  120.06  3.000
 FV8  CAF  CAH  CAV  119.77  3.000
 FV8  H16  CAF  CAG  119.57  3.000
 FV8  H16  CAF  CAH  120.16  3.000
 FV8  CAG  CAF  CAH  120.28  3.000
 FV8  H17  CAG  CAS  119.07  3.000
 FV8  H17  CAG  CAF  120.25  3.000
 FV8  CAS  CAG  CAF  120.68  3.000
 FV8  CAU  CAS  OAC  120.73  3.000
 FV8  CAU  CAS  CAG  119.69  3.000
 FV8  OAC  CAS  CAG  119.58  3.000
 FV8  H18  OAC  CAS  110.23  3.000
 FV8  OAD  CAU  CAS  116.86  3.000
 FV8  OAD  CAU  CAV  123.79  3.000
 FV8  CAS  CAU  CAV  119.35  3.000
 FV8  H19  OAD  CAU  108.20  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
 FV8  CONST_01  NAO  CAI  NAN  CAJ     0.00   0.0  0
 FV8  CONST_02  CAI  NAO  CAT  CAJ     0.00   0.0  0
 FV8  CONST_03  CAT  NAO  CAI  NAN     0.00   0.0  0
 FV8  CONST_04  NAO  CAT  CAJ  NAN     0.00   0.0  0
 FV8  CONST_05  CAT  CAJ  NAN  CAI     0.00   0.0  0
 FV8  CONST_06  CAG  CAS  CAU  CAV     0.00   0.0  0
 FV8  CONST_07  CAG  CAF  CAH  CAV     0.00   0.0  0
 FV8  CONST_08  CAS  CAG  CAF  CAH     0.00   0.0  0
 FV8  CONST_09  CAS  CAU  CAV  CAH     0.00   0.0  0
 FV8  CONST_10  CAU  CAS  CAG  CAF     0.00   0.0  0
 FV8  CONST_11  CAU  CAV  CAH  CAF     0.00   0.0  0
 FV8  CONST_12  CAS  CAU  CAV  CAR   180.00   0.0  0
 FV8  CONST_13  CAF  CAH  CAV  CAR   180.00   0.0  0
 FV8  CONST_14  CAK  CAT  CAJ  NAN   180.00   0.0  0
 FV8  CONST_15  CAK  CAT  NAO  CAI   180.00   0.0  0
 FV8  CONST_16  OAD  CAU  CAV  CAR     0.00   0.0  0
 FV8  CONST_17  OAC  CAS  CAU  CAV   180.00   0.0  0
 FV8  CONST_18  OAD  CAU  CAV  CAH   180.00   0.0  0
 FV8  CONST_19  OAC  CAS  CAG  CAF   180.00   0.0  0
 FV8  CONST_20  OAD  CAU  CAS  CAG   180.00   0.0  0
 FV8  CONST_21  H3   CAI  NAN  CAJ   180.00   0.0  0
 FV8  CONST_22  H1   CAJ  NAN  CAI   180.00   0.0  0
 FV8  CONST_23  H2   NAN  CAI  NAO   180.00   0.0  0
 FV8  CONST_24  H15  CAH  CAV  CAR     0.00   0.0  0
 FV8  CONST_25  H16  CAF  CAH  CAV   180.00   0.0  0
 FV8  CONST_26  H17  CAG  CAF  CAH   180.00   0.0  0
 FV8  CONST_27  CA   C    NAY  CAL   180.00   0.0  0
 FV8  CONST_28  CA   C    NAY  OAE     0.00   0.0  0
 FV8  CONST_29  O    C    NAY  CAL     0.00   0.0  0
 FV8  CONST_30  O    C    NAY  OAE   180.00   0.0  0
 FV8  Var_01    CAV  CAR  N    CA   -177.18  30.0  1
 FV8  Var_02    CAU  CAV  CAR  N       2.50  30.0  2
 FV8  Var_03    CAL  CAK  CAT  CAJ   110.06  30.0  2
 FV8  Var_04    NAY  CAL  CAK  CAT   176.46  30.0  3
 FV8  Var_05    OAE  NAY  CAL  CAK   -73.03  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
 FV8  chir_01  CA  N    C   CB   positiv
 FV8  chir_02  CB  OG1  CA  CG2  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
 FV8  plan-1  CAJ  0.020
 FV8  plan-1  NAN  0.020
 FV8  plan-1  CAI  0.020
 FV8  plan-1  NAO  0.020
 FV8  plan-1  CAT  0.020
 FV8  plan-1  CAK  0.020
 FV8  plan-1  H1   0.020
 FV8  plan-1  H2   0.020
 FV8  plan-1  H3   0.020
 FV8  plan-2  CAR  0.020
 FV8  plan-2  CAV  0.020
 FV8  plan-2  CAH  0.020
 FV8  plan-2  CAF  0.020
 FV8  plan-2  CAG  0.020
 FV8  plan-2  CAS  0.020
 FV8  plan-2  OAC  0.020
 FV8  plan-2  CAU  0.020
 FV8  plan-2  OAD  0.020
 FV8  plan-2  H15  0.020
 FV8  plan-2  H16  0.020
 FV8  plan-2  H17  0.020
 FV8  plan-3  CAL  0.020
 FV8  plan-3  NAY  0.020
 FV8  plan-3  OAE  0.020
 FV8  plan-3  C    0.020
 FV8  plan-3  O    0.020
 FV8  plan-3  CA   0.020

