# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 11:15:25 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CNC(=O)c2cnn3CCCOc23)cc1
#
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
 LFM  LFM  N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide  ligand  34  20  .  2022-07-25  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_LFM
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
 LFM  N1   N  NH1   0  -0.661  -0.5855  -0.5486   0.1798
 LFM  N3   N  NR5   0  -0.357   3.6481   1.1344   0.0253
 LFM  C4   C  CR6   0   0.033  -2.9925  -0.7654   0.0788
 LFM  C5   C  CH2   0  -0.307  -1.6863  -1.4923   0.2324
 LFM  C6   C  C     0   0.524   0.6995  -0.9539   0.1561
 LFM  C7   C  CR5   0  -0.372   1.7080   0.1048   0.1273
 LFM  C8   C  CR15  0  -0.060   1.5830   1.5086   0.2274
 LFM  C10  C  CH2   0  -0.532   5.8002   0.1032   0.2337
 LFM  C13  C  CR16  0  -0.266  -3.4820  -0.4488  -1.1859
 LFM  C1   C  CR6   0   0.517  -5.3722   0.6136  -0.2064
 LFM  C11  C  CH2   0  -0.210   5.1506  -1.0468  -0.5059
 LFM  C12  C  CR5   0   0.715   3.0803  -0.0780  -0.0054
 LFM  C14  C  CR16  0  -0.398  -4.6755   0.2406  -1.3402
 LFM  C2   C  CR16  0  -0.397  -4.9189   0.3202   1.0646
 LFM  C3   C  CR16  0  -0.271  -3.7217  -0.3701   1.1957
 LFM  C9   C  CH2   0  -0.269   5.0678   1.3982  -0.0756
 LFM  F1   F  F     0  -0.315  -6.5294   1.2800  -0.3465
 LFM  N2   N  N     0  -0.292   2.7417   2.1176   0.1649
 LFM  O1   O  O     0  -0.507   1.0016  -2.1436   0.1568
 LFM  O2   O  O2    0  -0.456   3.7694  -1.1972  -0.1367
 LFM  H1   H  HNH1  0   0.403  -0.8068   0.4331   0.1786
 LFM  H2   H  HCH2  0   0.254  -1.5741  -2.2309  -0.5641
 LFM  H3   H  HCH2  0   0.252  -1.6737  -2.0413   1.1782
 LFM  H4   H  HCR5  0   0.265   0.6826   2.0927   0.3526
 LFM  H5   H  HCH2  0   0.267   5.7954  -0.0910   1.3082
 LFM  H6   H  HCH2  0   0.282   6.8404   0.1866  -0.0795
 LFM  H7   H  HCR6  0   0.266  -2.9299  -0.7481  -2.0683
 LFM  H8   H  HCH2  0   0.249   5.2102  -0.8957  -1.5877
 LFM  H9   H  HCH2  0   0.267   5.6212  -1.9965  -0.2634
 LFM  H10  H  HCR6  0   0.282  -5.0579   0.4787  -2.3239
 LFM  H11  H  HCR6  0   0.281  -5.4876   0.6191   1.9352
 LFM  H12  H  HCR6  0   0.267  -3.3561  -0.6061   2.1874
 LFM  H13  H  HCH2  0   0.268   5.3021   1.7534  -1.0809
 LFM  H14  H  HCH2  0   0.280   5.3264   2.1837   0.6322

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
 LFM  N2   N3   aromatic  1.345  0.020  1.345
 LFM  N2   C8   aromatic  1.310  0.020  1.310
 LFM  C9   N3   single    1.447  0.020  1.447
 LFM  C9   C10  single    1.519  0.020  1.519
 LFM  N3   C12  aromatic  1.339  0.020  1.339
 LFM  C8   C7   aromatic  1.413  0.020  1.413
 LFM  C10  C11  single    1.514  0.020  1.514
 LFM  C11  O2   single    1.438  0.020  1.438
 LFM  C12  C7   aromatic  1.391  0.020  1.391
 LFM  C12  O2   single    1.321  0.020  1.321
 LFM  C7   C6   single    1.463  0.020  1.463
 LFM  C6   N1   single    1.348  0.020  1.348
 LFM  C6   O1   double    1.227  0.020  1.227
 LFM  N1   C5   single    1.451  0.020  1.451
 LFM  C5   C4   single    1.503  0.020  1.503
 LFM  C4   C13  aromatic  1.393  0.020  1.393
 LFM  C4   C3   aromatic  1.391  0.020  1.391
 LFM  C13  C14  aromatic  1.387  0.020  1.387
 LFM  C3   C2   aromatic  1.388  0.020  1.388
 LFM  C14  C1   aromatic  1.382  0.020  1.382
 LFM  C2   C1   aromatic  1.381  0.020  1.381
 LFM  C1   F1   single    1.343  0.020  1.343
 LFM  N1   H1   single    0.860  0.020  1.020
 LFM  C5   H2   single    0.970  0.020  1.090
 LFM  C5   H3   single    0.970  0.020  1.090
 LFM  C8   H4   single    0.930  0.020  1.080
 LFM  C10  H5   single    0.970  0.020  1.090
 LFM  C10  H6   single    0.970  0.020  1.090
 LFM  C13  H7   single    0.930  0.020  1.080
 LFM  C11  H8   single    0.970  0.020  1.090
 LFM  C11  H9   single    0.970  0.020  1.090
 LFM  C14  H10  single    0.930  0.020  1.080
 LFM  C2   H11  single    0.930  0.020  1.080
 LFM  C3   H12  single    0.930  0.020  1.080
 LFM  C9   H13  single    0.970  0.020  1.090
 LFM  C9   H14  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
 LFM  H1   N1   C6   120.20  3.000
 LFM  H1   N1   C5   117.88  3.000
 LFM  C6   N1   C5   121.90  3.000
 LFM  N2   N3   C9   122.36  3.000
 LFM  C9   N3   C12  125.40  3.000
 LFM  N2   N3   C12  112.24  3.000
 LFM  C3   C4   C13  118.71  3.000
 LFM  C3   C4   C5   120.73  3.000
 LFM  C13  C4   C5   120.55  3.000
 LFM  H3   C5   H2   106.86  3.000
 LFM  H3   C5   C4   109.95  3.000
 LFM  H2   C5   C4   109.99  3.000
 LFM  H3   C5   N1   110.43  3.000
 LFM  H2   C5   N1   109.60  3.000
 LFM  C4   C5   N1   109.95  3.000
 LFM  O1   C6   C7   122.14  3.000
 LFM  O1   C6   N1   121.75  3.000
 LFM  C7   C6   N1   116.11  3.000
 LFM  C12  C7   C8   102.98  3.000
 LFM  C12  C7   C6   125.95  3.000
 LFM  C8   C7   C6   131.06  3.000
 LFM  H4   C8   N2   119.41  3.000
 LFM  H4   C8   C7   128.24  3.000
 LFM  N2   C8   C7   112.34  3.000
 LFM  H6   C10  H5   107.50  3.000
 LFM  H6   C10  C9   109.66  3.000
 LFM  H5   C10  C9   110.48  3.000
 LFM  H6   C10  C11  109.11  3.000
 LFM  H5   C10  C11  110.10  3.000
 LFM  C9   C10  C11  109.95  3.000
 LFM  H7   C13  C14  119.04  3.000
 LFM  H7   C13  C4   119.87  3.000
 LFM  C14  C13  C4   121.10  3.000
 LFM  F1   C1   C2   118.97  3.000
 LFM  F1   C1   C14  118.87  3.000
 LFM  C2   C1   C14  122.16  3.000
 LFM  H9   C11  H8   108.52  3.000
 LFM  H9   C11  O2   105.49  3.000
 LFM  H8   C11  O2   108.71  3.000
 LFM  H9   C11  C10  111.65  3.000
 LFM  H8   C11  C10  110.78  3.000
 LFM  O2   C11  C10  111.49  3.000
 LFM  O2   C12  C7   129.47  3.000
 LFM  O2   C12  N3   123.24  3.000
 LFM  C7   C12  N3   107.29  3.000
 LFM  H10  C14  C1   120.55  3.000
 LFM  H10  C14  C13  120.98  3.000
 LFM  C1   C14  C13  118.47  3.000
 LFM  H11  C2   C3   120.97  3.000
 LFM  H11  C2   C1   120.62  3.000
 LFM  C3   C2   C1   118.41  3.000
 LFM  H12  C3   C2   119.08  3.000
 LFM  H12  C3   C4   119.76  3.000
 LFM  C2   C3   C4   121.16  3.000
 LFM  H14  C9   H13  108.24  3.000
 LFM  H14  C9   C10  111.60  3.000
 LFM  H13  C9   C10  111.18  3.000
 LFM  H14  C9   N3   108.61  3.000
 LFM  H13  C9   N3   109.51  3.000
 LFM  C10  C9   N3   107.65  3.000
 LFM  C8   N2   N3   105.14  3.000
 LFM  C12  O2   C11  115.98  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
 LFM  CONST_01  C7   C8   N2   N3      0.00   0.0  0
 LFM  CONST_02  C8   C7   C12  N3      0.00   0.0  0
 LFM  CONST_03  C1   C14  C13  C4      0.00   0.0  0
 LFM  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 LFM  CONST_05  N2   N3   C12  C7      0.00   0.0  0
 LFM  CONST_06  C12  N3   N2   C8      0.00   0.0  0
 LFM  CONST_07  C2   C3   C4   C13     0.00   0.0  0
 LFM  CONST_08  C2   C1   C14  C13     0.00   0.0  0
 LFM  CONST_09  N2   C8   C7   C12     0.00   0.0  0
 LFM  CONST_10  C3   C4   C13  C14     0.00   0.0  0
 LFM  CONST_11  C3   C2   C1   C14     0.00   0.0  0
 LFM  CONST_12  C6   C7   C12  N3    180.00   0.0  0
 LFM  CONST_13  C14  C13  C4   C5    180.00   0.0  0
 LFM  CONST_14  C2   C3   C4   C5    180.00   0.0  0
 LFM  CONST_15  N2   C8   C7   C6    180.00   0.0  0
 LFM  CONST_16  O2   C12  C7   C6      0.00   0.0  0
 LFM  CONST_17  F1   C1   C14  C13   180.00   0.0  0
 LFM  CONST_18  F1   C1   C2   C3    180.00   0.0  0
 LFM  CONST_19  H4   C8   N2   N3    180.00   0.0  0
 LFM  CONST_20  H10  C14  C13  C4    180.00   0.0  0
 LFM  CONST_21  H11  C2   C3   C4    180.00   0.0  0
 LFM  CONST_22  H12  C3   C4   C13   180.00   0.0  0
 LFM  CONST_23  H7   C13  C14  C1    180.00   0.0  0
 LFM  CONST_24  C7   C6   N1   C5    180.00   0.0  0
 LFM  CONST_25  H1   N1   C6   C7      0.00   0.0  0
 LFM  CONST_26  O1   C6   N1   C5      0.00   0.0  0
 LFM  Var_01    C11  C10  C9   N3     45.42  30.0  1
 LFM  Var_02    N2   N3   C9   C10   161.80  30.0  1
 LFM  Var_03    O2   C11  C10  C9    -59.30  30.0  1
 LFM  Var_04    H8   C11  O2   C12   -81.16  30.0  1
 LFM  Var_05    C8   C7   C6   N1      5.81  30.0  2
 LFM  Var_06    C13  C4   C5   N1     83.79  30.0  2
 LFM  Var_07    C6   N1   C5   C4   -173.10  30.0  2

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
 LFM  plan-1  C4   0.020
 LFM  plan-1  C5   0.020
 LFM  plan-1  C13  0.020
 LFM  plan-1  C1   0.020
 LFM  plan-1  C14  0.020
 LFM  plan-1  C2   0.020
 LFM  plan-1  C3   0.020
 LFM  plan-1  F1   0.020
 LFM  plan-1  H7   0.020
 LFM  plan-1  H10  0.020
 LFM  plan-1  H11  0.020
 LFM  plan-1  H12  0.020
 LFM  plan-2  N3   0.020
 LFM  plan-2  C6   0.020
 LFM  plan-2  C7   0.020
 LFM  plan-2  C8   0.020
 LFM  plan-2  C12  0.020
 LFM  plan-2  C9   0.020
 LFM  plan-2  N2   0.020
 LFM  plan-2  O2   0.020
 LFM  plan-2  H4   0.020
 LFM  plan-3  N1   0.020
 LFM  plan-3  C5   0.020
 LFM  plan-3  C6   0.020
 LFM  plan-3  C7   0.020
 LFM  plan-3  O1   0.020
 LFM  plan-3  H1   0.020

