# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 15:15:26 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F
#
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
 DJC  DJC  3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal  ligand  33  21  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DJC
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
 DJC  C27  C  C1    0   0.186   6.2676  -0.0852  -0.1139
 DJC  C28  C  CH2   0  -0.541   4.7837  -0.1777   0.0602
 DJC  C29  C  CH2   0  -0.531   4.0773   1.0742  -0.4778
 DJC  C30  C  CR6   0   0.130   2.5839   0.9368  -0.3908
 DJC  C31  C  CR16  0  -0.294   1.8989   1.3076   0.7630
 DJC  C32  C  CR16  0  -0.254   0.5262   1.1394   0.8610
 DJC  C33  C  CR6   0  -0.008  -0.1952   0.5904  -0.1947
 DJC  C34  C  CR16  0  -0.257   0.4816   0.2264  -1.3539
 DJC  C35  C  CR16  0  -0.296   1.8549   0.3992  -1.4473
 DJC  C36  C  CR6   0   0.128  -1.6719   0.4580  -0.0958
 DJC  C37  C  CR6   0  -0.275  -2.3192  -0.7519   0.1844
 DJC  C38  C  CR16  0  -0.261  -3.7067  -0.7977   0.2625
 DJC  C39  C  CR16  0  -0.414  -4.4695   0.3422   0.0697
 DJC  C40  C  CR6   0   0.567  -3.8148   1.5256  -0.1975
 DJC  C41  C  CR16  0  -0.447  -2.4382   1.6021  -0.2825
 DJC  C42  C  CT    0   1.063  -1.5261  -2.0034   0.4125
 DJC  F    F  F     0  -0.305  -4.5319   2.6387  -0.3842
 DJC  F1   F  F     0  -0.303  -2.2931  -3.0186   0.8252
 DJC  F2   F  F     0  -0.312  -0.9080  -2.4233  -0.7013
 DJC  F3   F  F     0  -0.309  -0.5762  -1.8383   1.3417
 DJC  O15  O  O     0  -0.378   7.0828  -0.2833   0.7524
 DJC  H1   H  H     0   0.185   6.5890   0.1814  -1.1380
 DJC  H2   H  HCH2  0   0.275   4.4483  -1.0485  -0.5152
 DJC  H3   H  HCH2  0   0.261   4.5361  -0.3550   1.1079
 DJC  H4   H  HCH2  0   0.263   4.4067   1.9473   0.0897
 DJC  H5   H  HCH2  0   0.258   4.3738   1.2419  -1.5161
 DJC  H6   H  HCR6  0   0.251   2.4421   1.7366   1.5968
 DJC  H7   H  HCR6  0   0.254   0.0125   1.4389   1.7659
 DJC  H8   H  HCR6  0   0.254  -0.0631  -0.1774  -2.1973
 DJC  H9   H  HCR6  0   0.251   2.3642   0.1136  -2.3602
 DJC  H10  H  HCR6  0   0.284  -4.2201  -1.7229   0.4813
 DJC  H11  H  HCR6  0   0.292  -5.5485   0.3039   0.1310
 DJC  H12  H  HCR6  0   0.285  -1.9594   2.5481  -0.5004

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
 DJC  C39  C38  aromatic  1.385  0.020  1.385
 DJC  C39  C40  aromatic  1.379  0.020  1.379
 DJC  C38  C37  aromatic  1.390  0.020  1.390
 DJC  F3   C42  single    1.339  0.020  1.339
 DJC  F    C40  single    1.337  0.020  1.337
 DJC  C40  C41  aromatic  1.381  0.020  1.381
 DJC  F2   C42  single    1.341  0.020  1.341
 DJC  C37  C42  single    1.499  0.020  1.499
 DJC  C37  C36  aromatic  1.400  0.020  1.400
 DJC  C42  F1   single    1.338  0.020  1.338
 DJC  C41  C36  aromatic  1.390  0.020  1.390
 DJC  C36  C33  single    1.486  0.020  1.486
 DJC  C34  C33  aromatic  1.391  0.020  1.391
 DJC  C34  C35  aromatic  1.387  0.020  1.387
 DJC  C33  C32  aromatic  1.392  0.020  1.392
 DJC  C35  C30  aromatic  1.392  0.020  1.392
 DJC  C32  C31  aromatic  1.386  0.020  1.386
 DJC  C30  C31  aromatic  1.392  0.020  1.392
 DJC  C30  C29  single    1.502  0.020  1.502
 DJC  C29  C28  single    1.535  0.020  1.535
 DJC  C28  C27  single    1.497  0.020  1.497
 DJC  C27  O15  double    1.206  0.020  1.206
 DJC  C27  H1   single    0.930  0.020  1.080
 DJC  C28  H2   single    0.970  0.020  1.090
 DJC  C28  H3   single    0.970  0.020  1.090
 DJC  C29  H4   single    0.970  0.020  1.090
 DJC  C29  H5   single    0.970  0.020  1.090
 DJC  C31  H6   single    0.930  0.020  1.080
 DJC  C32  H7   single    0.930  0.020  1.080
 DJC  C34  H8   single    0.930  0.020  1.080
 DJC  C35  H9   single    0.930  0.020  1.080
 DJC  C38  H10  single    0.930  0.020  1.080
 DJC  C39  H11  single    0.930  0.020  1.080
 DJC  C41  H12  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
 DJC  H1   C27  O15  120.55  3.000
 DJC  H1   C27  C28  114.25  3.000
 DJC  O15  C27  C28  125.20  3.000
 DJC  H3   C28  H2   107.79  3.000
 DJC  H3   C28  C29  111.39  3.000
 DJC  H2   C28  C29  108.85  3.000
 DJC  H3   C28  C27  110.29  3.000
 DJC  H2   C28  C27  106.94  3.000
 DJC  C29  C28  C27  111.41  3.000
 DJC  H5   C29  H4   106.82  3.000
 DJC  H5   C29  C30  109.80  3.000
 DJC  H4   C29  C30  110.05  3.000
 DJC  H5   C29  C28  109.48  3.000
 DJC  H4   C29  C28  109.34  3.000
 DJC  C30  C29  C28  111.26  3.000
 DJC  C35  C30  C31  118.32  3.000
 DJC  C31  C30  C29  120.85  3.000
 DJC  C35  C30  C29  120.81  3.000
 DJC  H6   C31  C32  119.34  3.000
 DJC  H6   C31  C30  119.77  3.000
 DJC  C32  C31  C30  120.89  3.000
 DJC  H7   C32  C33  119.81  3.000
 DJC  H7   C32  C31  119.69  3.000
 DJC  C33  C32  C31  120.50  3.000
 DJC  C36  C33  C34  121.05  3.000
 DJC  C34  C33  C32  118.90  3.000
 DJC  C36  C33  C32  119.99  3.000
 DJC  H8   C34  C35  119.49  3.000
 DJC  H8   C34  C33  120.15  3.000
 DJC  C35  C34  C33  120.35  3.000
 DJC  H9   C35  C34  119.29  3.000
 DJC  H9   C35  C30  119.68  3.000
 DJC  C34  C35  C30  121.03  3.000
 DJC  C41  C36  C37  118.90  3.000
 DJC  C41  C36  C33  117.76  3.000
 DJC  C37  C36  C33  123.34  3.000
 DJC  C42  C37  C38  119.47  3.000
 DJC  C42  C37  C36  120.47  3.000
 DJC  C38  C37  C36  120.06  3.000
 DJC  H10  C38  C39  118.11  3.000
 DJC  H10  C38  C37  120.91  3.000
 DJC  C39  C38  C37  120.98  3.000
 DJC  H11  C39  C40  121.02  3.000
 DJC  H11  C39  C38  120.83  3.000
 DJC  C40  C39  C38  118.15  3.000
 DJC  F    C40  C41  118.67  3.000
 DJC  C41  C40  C39  122.20  3.000
 DJC  F    C40  C39  119.14  3.000
 DJC  H12  C41  C40  120.11  3.000
 DJC  H12  C41  C36  120.18  3.000
 DJC  C40  C41  C36  119.71  3.000
 DJC  F3   C42  F2   106.74  3.000
 DJC  F2   C42  F1   106.43  3.000
 DJC  F3   C42  F1   106.64  3.000
 DJC  F1   C42  C37  112.16  3.000
 DJC  F2   C42  C37  112.26  3.000
 DJC  F3   C42  C37  112.21  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
 DJC  CONST_01  C33  C34  C35  C30    0.00   0.0  0
 DJC  CONST_02  C33  C32  C31  C30    0.00   0.0  0
 DJC  CONST_03  C36  C33  C32  C31  180.00   0.0  0
 DJC  CONST_04  C34  C33  C32  C31    0.00   0.0  0
 DJC  CONST_05  C34  C35  C30  C31    0.00   0.0  0
 DJC  CONST_08  C35  C34  C33  C32    0.00   0.0  0
 DJC  CONST_09  C35  C30  C31  C32    0.00   0.0  0
 DJC  CONST_10  C38  C37  C36  C33  180.00   0.0  0
 DJC  CONST_11  C40  C41  C36  C33  180.00   0.0  0
 DJC  CONST_14  C36  C33  C34  C35  180.00   0.0  0
 DJC  CONST_15  C39  C38  C37  C36    0.00   0.0  0
 DJC  CONST_16  C39  C40  C41  C36    0.00   0.0  0
 DJC  CONST_17  C40  C39  C38  C37    0.00   0.0  0
 DJC  CONST_18  C40  C41  C36  C37    0.00   0.0  0
 DJC  CONST_19  C41  C40  C39  C38    0.00   0.0  0
 DJC  CONST_20  C41  C36  C37  C38    0.00   0.0  0
 DJC  CONST_21  C34  C35  C30  C29  180.00   0.0  0
 DJC  CONST_22  C32  C31  C30  C29  180.00   0.0  0
 DJC  CONST_23  C42  C37  C36  C33    0.00   0.0  0
 DJC  CONST_24  F    C40  C41  C36  180.00   0.0  0
 DJC  CONST_25  F    C40  C39  C38  180.00   0.0  0
 DJC  CONST_26  C42  C37  C38  C39  180.00   0.0  0
 DJC  CONST_27  C42  C37  C36  C41  180.00   0.0  0
 DJC  CONST_28  H8   C34  C35  C30  180.00   0.0  0
 DJC  CONST_29  H7   C32  C31  C30  180.00   0.0  0
 DJC  CONST_30  H9   C35  C30  C31  180.00   0.0  0
 DJC  CONST_31  H12  C41  C36  C33    0.00   0.0  0
 DJC  CONST_32  H6   C31  C32  C33  180.00   0.0  0
 DJC  CONST_33  H10  C38  C37  C36  180.00   0.0  0
 DJC  CONST_34  H11  C39  C38  C37  180.00   0.0  0
 DJC  Var_01    C35  C30  C29  C28  -90.46  30.0  3
 DJC  Var_02    F3   C42  C37  C36   52.36  30.0  2
 DJC  Var_03    C30  C29  C28  C27  175.97  30.0  2
 DJC  Var_04    O15  C27  C28  C29  129.75  30.0  3

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
 DJC  plan-1  C29  0.020
 DJC  plan-1  C30  0.020
 DJC  plan-1  C31  0.020
 DJC  plan-1  C32  0.020
 DJC  plan-1  C33  0.020
 DJC  plan-1  C34  0.020
 DJC  plan-1  C35  0.020
 DJC  plan-1  C36  0.020
 DJC  plan-1  H6   0.020
 DJC  plan-1  H7   0.020
 DJC  plan-1  H8   0.020
 DJC  plan-1  H9   0.020
 DJC  plan-2  C33  0.020
 DJC  plan-2  C36  0.020
 DJC  plan-2  C37  0.020
 DJC  plan-2  C38  0.020
 DJC  plan-2  C39  0.020
 DJC  plan-2  C40  0.020
 DJC  plan-2  C41  0.020
 DJC  plan-2  C42  0.020
 DJC  plan-2  F    0.020
 DJC  plan-2  H10  0.020
 DJC  plan-2  H11  0.020
 DJC  plan-2  H12  0.020
 DJC  plan-3  C27  0.020
 DJC  plan-3  C28  0.020
 DJC  plan-3  O15  0.020
 DJC  plan-3  H1   0.020

