# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:25:29 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: {3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}(3-hydroxyazetidin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
#
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
 2P7  2P7  {3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}(3-hydroxyazetidin-1-yl)methanone  ligand  36  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2P7
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
 2P7  C5    C  CR6   0   0.155   0.2470  -0.8383   0.4813
 2P7  C6    C  CR16  0  -0.293   0.1868   0.1151  -0.5301
 2P7  C7    C  CR16  0  -0.216  -0.7696   1.1192  -0.5217
 2P7  C2    C  CR6   0  -0.232  -1.7143   1.1469   0.4911
 2P7  C3    C  CR16  0  -0.380  -1.7140   0.1840   1.4917
 2P7  C4    C  CR6   0   0.511  -0.7277  -0.7774   1.4729
 2P7  N8    N  NH1   0  -0.780   1.2324  -1.8134   0.5299
 2P7  C9    C  CR6   0   0.193   2.5469  -1.6196   0.1630
 2P7  C14   C  CR6   0  -0.092   3.2441  -0.4120   0.3413
 2P7  C13   C  CR16  0  -0.263   4.5651  -0.3066  -0.0790
 2P7  C12   C  CR16  0  -0.424   5.2412  -1.3746  -0.6459
 2P7  C11   C  CR6   0   0.406   4.5594  -2.5633  -0.8013
 2P7  C10   C  CR6   0   0.335   3.2383  -2.6795  -0.4215
 2P7  C15   C  C     0   0.478   2.6304   0.7196   1.1052
 2P7  N17   N  N     0  -0.443   2.6582   1.9095   0.5000
 2P7  O16   O  O     0  -0.466   2.1611   0.5616   2.2234
 2P7  C19   C  C     0  -0.024   2.2352   3.6763  -0.5373
 2P7  C20   C  C     0  -0.277   1.9559   3.1240   0.8824
 2P7  O21   O  OH1   0  -0.654   1.1310   3.9330  -1.3481
 2P7  I1    I  I     0   0.064  -3.1642   2.6650   0.5243
 2P7  C18   C  C     0  -0.277   2.9067   2.3327  -0.8739
 2P7  F24   F  F     0  -0.304  -0.6978  -1.6944   2.4490
 2P7  F23   F  F     0  -0.302   2.5998  -3.8394  -0.6199
 2P7  F22   F  F     0  -0.302   5.1586  -3.6225  -1.3485
 2P7  H3    H  HCR6  0   0.301  -2.4407   0.1830   2.2931
 2P7  H6    H  HCR6  0   0.294   0.8969   0.0725  -1.3462
 2P7  H8    H  HNH1  0   0.408   0.9522  -2.7474   0.7821
 2P7  H7    H  HCR6  0   0.283  -0.7574   1.8652  -1.3029
 2P7  H13   H  HCR6  0   0.284   5.1013   0.6204   0.0767
 2P7  H12   H  HCR6  0   0.293   6.2763  -1.2910  -0.9465
 2P7  H201  H  H     0   0.251   0.8971   2.9572   1.0974
 2P7  H202  H  H     0   0.255   2.4159   3.6681   1.7085
 2P7  H181  H  H     0   0.264   3.9614   2.3933  -1.1428
 2P7  H182  H  H     0   0.252   2.3775   1.7458  -1.6271
 2P7  H19   H  H     0   0.243   2.9409   4.5117  -0.5280
 2P7  H21   H  HOH1  0   0.457   0.7317   4.7629  -1.0683

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
 2P7  F24  C4    single    1.340  0.020  1.340
 2P7  C4   C3    aromatic  1.378  0.020  1.378
 2P7  C4   C5    aromatic  1.392  0.020  1.392
 2P7  C3   C2    aromatic  1.389  0.020  1.389
 2P7  C5   C6    aromatic  1.391  0.020  1.391
 2P7  C5   N8    single    1.387  0.020  1.387
 2P7  C6   C7    aromatic  1.387  0.020  1.387
 2P7  C7   C2    aromatic  1.385  0.020  1.385
 2P7  C2   I1    single    2.099  0.020  2.099
 2P7  N8   C9    single    1.378  0.020  1.378
 2P7  C9   C14   aromatic  1.406  0.020  1.406
 2P7  C9   C10   aromatic  1.394  0.020  1.394
 2P7  C14  C13   aromatic  1.390  0.020  1.390
 2P7  C14  C15   single    1.497  0.020  1.497
 2P7  C13  C12   aromatic  1.385  0.020  1.385
 2P7  C12  C11   aromatic  1.379  0.020  1.379
 2P7  C11  F22   single    1.334  0.020  1.334
 2P7  C11  C10   aromatic  1.380  0.020  1.380
 2P7  C10  F23   single    1.339  0.020  1.339
 2P7  C15  O16   double    1.223  0.020  1.223
 2P7  C15  N17   single    1.335  0.020  1.335
 2P7  N17  C20   single    1.454  0.020  1.454
 2P7  N17  C18   single    1.459  0.020  1.459
 2P7  C20  C19   single    1.549  0.020  1.549
 2P7  C19  O21   single    1.394  0.020  1.394
 2P7  C19  C18   single    1.539  0.020  1.539
 2P7  C3   H3    single    0.930  0.020  1.080
 2P7  C6   H6    single    0.930  0.020  1.080
 2P7  N8   H8    single    0.860  0.020  1.020
 2P7  C7   H7    single    0.930  0.020  1.080
 2P7  C13  H13   single    0.930  0.020  1.080
 2P7  C12  H12   single    0.930  0.020  1.080
 2P7  C20  H201  single    0.970  0.020  1.090
 2P7  C20  H202  single    0.970  0.020  1.090
 2P7  C18  H181  single    0.970  0.020  1.090
 2P7  C18  H182  single    0.970  0.020  1.090
 2P7  C19  H19   single    0.970  0.020  1.090
 2P7  O21  H21   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
 2P7  N8    C5   C4    120.22  3.000
 2P7  N8    C5   C6    122.54  3.000
 2P7  C4    C5   C6    117.24  3.000
 2P7  H6    C6   C7    119.03  3.000
 2P7  H6    C6   C5    119.52  3.000
 2P7  C7    C6   C5    121.45  3.000
 2P7  H7    C7   C2    121.51  3.000
 2P7  H7    C7   C6    119.21  3.000
 2P7  C2    C7   C6    119.28  3.000
 2P7  I1    C2   C3    119.35  3.000
 2P7  I1    C2   C7    119.80  3.000
 2P7  C3    C2   C7    120.85  3.000
 2P7  H3    C3   C4    119.37  3.000
 2P7  H3    C3   C2    122.29  3.000
 2P7  C4    C3   C2    118.31  3.000
 2P7  F24   C4   C3    118.93  3.000
 2P7  C3    C4   C5    122.80  3.000
 2P7  F24   C4   C5    118.27  3.000
 2P7  H8    N8   C9    117.54  3.000
 2P7  H8    N8   C5    117.58  3.000
 2P7  C9    N8   C5    124.70  3.000
 2P7  C10   C9   C14   117.41  3.000
 2P7  C10   C9   N8    118.54  3.000
 2P7  C14   C9   N8    124.05  3.000
 2P7  C15   C14  C13   119.11  3.000
 2P7  C15   C14  C9    120.72  3.000
 2P7  C13   C14  C9    119.87  3.000
 2P7  H13   C13  C12   118.52  3.000
 2P7  H13   C13  C14   119.49  3.000
 2P7  C12   C13  C14   121.93  3.000
 2P7  H12   C12  C11   120.58  3.000
 2P7  H12   C12  C13   121.43  3.000
 2P7  C11   C12  C13   117.99  3.000
 2P7  F22   C11  C10   118.43  3.000
 2P7  C10   C11  C12   121.00  3.000
 2P7  F22   C11  C12   120.56  3.000
 2P7  F23   C10  C11   119.26  3.000
 2P7  F23   C10  C9    118.97  3.000
 2P7  C11   C10  C9    121.76  3.000
 2P7  O16   C15  N17   122.52  3.000
 2P7  N17   C15  C14   115.71  3.000
 2P7  O16   C15  C14   121.75  3.000
 2P7  C18   N17  C20    95.03  3.000
 2P7  C18   N17  C15   133.55  3.000
 2P7  C20   N17  C15   127.95  3.000
 2P7  H19   C19  C18   112.77  3.000
 2P7  H19   C19  O21   112.06  3.000
 2P7  C18   C19  O21   112.29  3.000
 2P7  H19   C19  C20   112.39  3.000
 2P7  C18   C19  C20    88.16  3.000
 2P7  O21   C19  C20   117.13  3.000
 2P7  H202  C20  H201  109.61  3.000
 2P7  H202  C20  C19   116.12  3.000
 2P7  H201  C20  C19   114.16  3.000
 2P7  H202  C20  N17   114.33  3.000
 2P7  H201  C20  N17   113.08  3.000
 2P7  C19   C20  N17    88.26  3.000
 2P7  H21   O21  C19   108.57  3.000
 2P7  H182  C18  H181  109.19  3.000
 2P7  H182  C18  C19   114.12  3.000
 2P7  H181  C18  C19   115.31  3.000
 2P7  H182  C18  N17   114.28  3.000
 2P7  H181  C18  N17   114.41  3.000
 2P7  C19   C18  N17    88.45  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
 2P7  CONST_01  C2   C3   C4   C5      0.00   0.0  0
 2P7  CONST_02  C2   C7   C6   C5      0.00   0.0  0
 2P7  CONST_03  C3   C4   C5   C6      0.00   0.0  0
 2P7  CONST_04  C3   C2   C7   C6      0.00   0.0  0
 2P7  CONST_05  C4   C5   C6   C7      0.00   0.0  0
 2P7  CONST_06  C4   C3   C2   C7      0.00   0.0  0
 2P7  CONST_07  C12  C13  C14  C9      0.00   0.0  0
 2P7  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 2P7  CONST_09  C11  C10  C9   C14     0.00   0.0  0
 2P7  CONST_10  C11  C12  C13  C14     0.00   0.0  0
 2P7  CONST_11  C10  C9   C14  C13     0.00   0.0  0
 2P7  CONST_12  C10  C11  C12  C13     0.00   0.0  0
 2P7  CONST_13  F24  C4   C5   C6    180.00   0.0  0
 2P7  CONST_14  I1   C2   C7   C6    180.00   0.0  0
 2P7  CONST_15  N8   C5   C6   C7    180.00   0.0  0
 2P7  CONST_16  F24  C4   C3   C2    180.00   0.0  0
 2P7  CONST_17  N8   C5   C4   C3    180.00   0.0  0
 2P7  CONST_18  I1   C2   C3   C4    180.00   0.0  0
 2P7  CONST_19  C13  C14  C9   N8    180.00   0.0  0
 2P7  CONST_20  C11  C10  C9   N8    180.00   0.0  0
 2P7  CONST_21  F22  C11  C10  C9    180.00   0.0  0
 2P7  CONST_22  F23  C10  C9   C14   180.00   0.0  0
 2P7  CONST_23  F22  C11  C12  C13   180.00   0.0  0
 2P7  CONST_24  C15  C14  C13  C12   180.00   0.0  0
 2P7  CONST_25  F23  C10  C11  C12   180.00   0.0  0
 2P7  CONST_26  C15  C14  C9   C10   180.00   0.0  0
 2P7  CONST_27  C20  N17  C15  C14   180.00   0.0  0
 2P7  CONST_29  H3   C3   C4   C5    180.00   0.0  0
 2P7  CONST_30  H7   C7   C6   C5    180.00   0.0  0
 2P7  CONST_31  H6   C6   C7   C2    180.00   0.0  0
 2P7  CONST_32  H13  C13  C14  C9    180.00   0.0  0
 2P7  CONST_33  H12  C12  C13  C14   180.00   0.0  0
 2P7  CONST_34  C20  N17  C15  O16     0.00   0.0  0
 2P7  CONST_35  C18  N17  C15  O16   180.00   0.0  0
 2P7  Var_01    C18  N17  C20  C19    -2.47  30.0  1
 2P7  Var_02    C14  C9   N8   C5     33.83  30.0  2
 2P7  Var_03    C9   N8   C5   C6     36.81  30.0  2
 2P7  Var_04    N17  C15  C14  C9   -129.89  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
 2P7  chir_01  C19  C20  O21  C18  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
 2P7  plan-1  C5   0.020
 2P7  plan-1  C6   0.020
 2P7  plan-1  C7   0.020
 2P7  plan-1  C2   0.020
 2P7  plan-1  C3   0.020
 2P7  plan-1  C4   0.020
 2P7  plan-1  N8   0.020
 2P7  plan-1  I1   0.020
 2P7  plan-1  F24  0.020
 2P7  plan-1  H3   0.020
 2P7  plan-1  H6   0.020
 2P7  plan-1  H7   0.020
 2P7  plan-2  N8   0.020
 2P7  plan-2  C9   0.020
 2P7  plan-2  C14  0.020
 2P7  plan-2  C13  0.020
 2P7  plan-2  C12  0.020
 2P7  plan-2  C11  0.020
 2P7  plan-2  C10  0.020
 2P7  plan-2  C15  0.020
 2P7  plan-2  F23  0.020
 2P7  plan-2  F22  0.020
 2P7  plan-2  H13  0.020
 2P7  plan-2  H12  0.020
 2P7  plan-3  C14  0.020
 2P7  plan-3  C15  0.020
 2P7  plan-3  N17  0.020
 2P7  plan-3  O16  0.020
 2P7  plan-3  C20  0.020
 2P7  plan-3  C18  0.020

