# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 17:34:06 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3
#
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
 JTN  JTN  '1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid'  ligand  32  21  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JTN
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
 JTN  CAP  C   CH2   0  -0.455  -4.9323   0.7597   1.7212
 JTN  CAT  C   CH2   0  -0.452  -4.9694  -0.6970   1.4602
 JTN  CAQ  C   CT    0  -0.253  -4.2786   0.2162   0.4704
 JTN  CAR  C   C     0   0.581  -5.0272   0.4621  -0.7929
 JTN  OAS  O   OH1   0  -0.587  -4.2275   0.6223  -1.8371
 JTN  OAU  O   O     0  -0.452  -6.2318   0.5108  -0.8669
 JTN  CAN  C   CR6   0   0.142  -2.7885   0.1881   0.3896
 JTN  CAO  C   CR16  0  -0.442  -2.1314  -0.9960   0.0764
 JTN  CAK  C   CR6   0   0.548  -0.7543  -1.0089   0.0020
 JTN  FAL  F   F     0  -0.304  -0.1474  -2.1622  -0.3185
 JTN  CAM  C   CR16  0  -0.297  -2.0367   1.3367   0.6107
 JTN  CAI  C   CR16  0  -0.260  -0.6545   1.2992   0.5295
 JTN  CAJ  C   CR6   0  -0.160   0.0243   0.1192   0.2272
 JTN  CAG  C   CR6   0   0.086   1.4983   0.0938   0.1417
 JTN  CAH  C   CR16  0  -0.249   2.2440  -0.8655   0.8241
 JTN  CAD  C   CR6   0  -0.028   3.6255  -0.8331   0.7457
 JTN  CL1  CL  CL    0  -0.110   4.5461  -2.0197   1.6035
 JTN  CAC  C   CR16  0  -0.183   4.2971   0.1259   0.0040
 JTN  CAB  C   CR6   0  -0.028   3.5367   1.0713  -0.6640
 JTN  CL2  CL  CL    0  -0.110   4.3410   2.2841  -1.5980
 JTN  CAF  C   CR16  0  -0.250   2.1533   1.0682  -0.6078
 JTN  H1   H   HCH2  0   0.272  -5.8409   1.3339   1.5994
 JTN  H2   H   HCH2  0   0.272  -4.2645   1.1280   2.4892
 JTN  H3   H   HCH2  0   0.272  -4.3214  -1.3390   2.0424
 JTN  H4   H   HCH2  0   0.272  -5.9045  -1.1493   1.1578
 JTN  H5   H   HOH1  0   0.484  -4.7582   0.7711  -2.6344
 JTN  H6   H   HCR6  0   0.279  -2.6868  -1.9072  -0.1098
 JTN  H7   H   HCR6  0   0.263  -2.5305   2.2663   0.8626
 JTN  H8   H   HCR6  0   0.272  -0.0840   2.1987   0.7238
 JTN  H9   H   HCR6  0   0.283   1.7585  -1.6138   1.4346
 JTN  H10  H   HCR6  0   0.304   5.3767   0.1365  -0.0492
 JTN  H11  H   HCR6  0   0.288   1.5859   1.8130  -1.1495

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
 JTN  OAU  CAR  double    1.208  0.020  1.208
 JTN  CAR  OAS  single    1.325  0.020  1.325
 JTN  CAR  CAQ  single    1.489  0.020  1.489
 JTN  CAP  CAT  single    1.480  0.020  1.480
 JTN  CAP  CAQ  single    1.512  0.020  1.512
 JTN  CAT  CAQ  single    1.514  0.020  1.514
 JTN  CAQ  CAN  single    1.493  0.020  1.493
 JTN  CAN  CAO  aromatic  1.390  0.020  1.390
 JTN  CAN  CAM  aromatic  1.391  0.020  1.391
 JTN  CAO  CAK  aromatic  1.379  0.020  1.379
 JTN  CAM  CAI  aromatic  1.385  0.020  1.385
 JTN  CAK  FAL  single    1.342  0.020  1.342
 JTN  CAK  CAJ  aromatic  1.389  0.020  1.389
 JTN  CAI  CAJ  aromatic  1.394  0.020  1.394
 JTN  CAJ  CAG  single    1.477  0.020  1.477
 JTN  CAG  CAF  aromatic  1.393  0.020  1.393
 JTN  CAG  CAH  aromatic  1.394  0.020  1.394
 JTN  CAF  CAB  aromatic  1.385  0.020  1.385
 JTN  CAH  CAD  aromatic  1.384  0.020  1.384
 JTN  CAB  CL2  single    1.729  0.020  1.729
 JTN  CAB  CAC  aromatic  1.385  0.020  1.385
 JTN  CAD  CAC  aromatic  1.386  0.020  1.386
 JTN  CAD  CL1  single    1.730  0.020  1.730
 JTN  CAP  H1   single    0.970  0.020  1.090
 JTN  CAP  H2   single    0.970  0.020  1.090
 JTN  CAT  H3   single    0.970  0.020  1.090
 JTN  CAT  H4   single    0.970  0.020  1.090
 JTN  OAS  H5   single    0.850  0.020  0.980
 JTN  CAO  H6   single    0.930  0.020  1.080
 JTN  CAM  H7   single    0.930  0.020  1.080
 JTN  CAI  H8   single    0.930  0.020  1.080
 JTN  CAH  H9   single    0.930  0.020  1.080
 JTN  CAC  H10  single    0.930  0.020  1.080
 JTN  CAF  H11  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
 JTN  H2   CAP  H1   114.68  3.000
 JTN  H2   CAP  CAQ  116.27  3.000
 JTN  H1   CAP  CAQ  117.43  3.000
 JTN  H2   CAP  CAT  118.39  3.000
 JTN  H1   CAP  CAT  118.77  3.000
 JTN  CAQ  CAP  CAT   60.75  3.000
 JTN  H4   CAT  H3   114.84  3.000
 JTN  H4   CAT  CAQ  117.64  3.000
 JTN  H3   CAT  CAQ  115.87  3.000
 JTN  H4   CAT  CAP  118.84  3.000
 JTN  H3   CAT  CAP  118.28  3.000
 JTN  CAQ  CAT  CAP   60.67  3.000
 JTN  CAN  CAQ  CAR  117.33  3.000
 JTN  CAN  CAQ  CAT  118.67  3.000
 JTN  CAR  CAQ  CAT  115.15  3.000
 JTN  CAN  CAQ  CAP  118.88  3.000
 JTN  CAT  CAQ  CAP   58.58  3.000
 JTN  CAR  CAQ  CAP  115.15  3.000
 JTN  OAU  CAR  OAS  123.29  3.000
 JTN  OAS  CAR  CAQ  112.65  3.000
 JTN  OAU  CAR  CAQ  124.06  3.000
 JTN  H5   OAS  CAR  109.66  3.000
 JTN  CAM  CAN  CAO  118.94  3.000
 JTN  CAM  CAN  CAQ  121.04  3.000
 JTN  CAO  CAN  CAQ  120.01  3.000
 JTN  H6   CAO  CAK  119.66  3.000
 JTN  H6   CAO  CAN  120.86  3.000
 JTN  CAK  CAO  CAN  119.48  3.000
 JTN  CAJ  CAK  FAL  118.89  3.000
 JTN  CAJ  CAK  CAO  122.91  3.000
 JTN  FAL  CAK  CAO  118.19  3.000
 JTN  H7   CAM  CAI  119.49  3.000
 JTN  H7   CAM  CAN  119.99  3.000
 JTN  CAI  CAM  CAN  120.52  3.000
 JTN  H8   CAI  CAJ  119.04  3.000
 JTN  H8   CAI  CAM  119.52  3.000
 JTN  CAJ  CAI  CAM  121.43  3.000
 JTN  CAG  CAJ  CAI  120.86  3.000
 JTN  CAG  CAJ  CAK  122.42  3.000
 JTN  CAI  CAJ  CAK  116.71  3.000
 JTN  CAF  CAG  CAH  119.56  3.000
 JTN  CAH  CAG  CAJ  121.17  3.000
 JTN  CAF  CAG  CAJ  119.24  3.000
 JTN  H9   CAH  CAD  119.76  3.000
 JTN  H9   CAH  CAG  120.85  3.000
 JTN  CAD  CAH  CAG  119.36  3.000
 JTN  CAC  CAD  CL1  118.83  3.000
 JTN  CL1  CAD  CAH  119.15  3.000
 JTN  CAC  CAD  CAH  122.01  3.000
 JTN  H10  CAC  CAB  121.19  3.000
 JTN  H10  CAC  CAD  121.14  3.000
 JTN  CAB  CAC  CAD  117.67  3.000
 JTN  CAF  CAB  CL2  119.22  3.000
 JTN  CL2  CAB  CAC  118.94  3.000
 JTN  CAF  CAB  CAC  121.84  3.000
 JTN  H11  CAF  CAB  120.15  3.000
 JTN  H11  CAF  CAG  120.29  3.000
 JTN  CAB  CAF  CAG  119.55  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
 JTN  CONST_01  CAJ  CAK  CAO  CAN    0.00   0.0  0
 JTN  CONST_02  CAJ  CAI  CAM  CAN    0.00   0.0  0
 JTN  CONST_03  CAI  CAM  CAN  CAO    0.00   0.0  0
 JTN  CONST_04  CAI  CAJ  CAK  CAO    0.00   0.0  0
 JTN  CONST_05  CAG  CAJ  CAK  CAO  180.00   0.0  0
 JTN  CONST_06  CAM  CAN  CAO  CAK    0.00   0.0  0
 JTN  CONST_07  CAM  CAI  CAJ  CAK    0.00   0.0  0
 JTN  CONST_10  CAG  CAJ  CAI  CAM  180.00   0.0  0
 JTN  CONST_13  CAB  CAF  CAG  CAJ  180.00   0.0  0
 JTN  CONST_14  CAD  CAH  CAG  CAJ  180.00   0.0  0
 JTN  CONST_15  CAC  CAB  CAF  CAG    0.00   0.0  0
 JTN  CONST_16  CAC  CAD  CAH  CAG    0.00   0.0  0
 JTN  CONST_17  CAB  CAF  CAG  CAH    0.00   0.0  0
 JTN  CONST_18  CAB  CAC  CAD  CAH    0.00   0.0  0
 JTN  CONST_19  CAF  CAG  CAH  CAD    0.00   0.0  0
 JTN  CONST_20  CAF  CAB  CAC  CAD    0.00   0.0  0
 JTN  CONST_21  CAK  CAO  CAN  CAQ  180.00   0.0  0
 JTN  CONST_22  CAI  CAM  CAN  CAQ  180.00   0.0  0
 JTN  CONST_23  FAL  CAK  CAO  CAN  180.00   0.0  0
 JTN  CONST_24  CAI  CAJ  CAK  FAL  180.00   0.0  0
 JTN  CONST_25  CAG  CAJ  CAK  FAL    0.00   0.0  0
 JTN  CONST_26  CL2  CAB  CAF  CAG  180.00   0.0  0
 JTN  CONST_27  CL1  CAD  CAH  CAG  180.00   0.0  0
 JTN  CONST_28  CL2  CAB  CAC  CAD  180.00   0.0  0
 JTN  CONST_29  CAB  CAC  CAD  CL1  180.00   0.0  0
 JTN  CONST_30  H6   CAO  CAN  CAQ    0.00   0.0  0
 JTN  CONST_31  H7   CAM  CAN  CAQ    0.00   0.0  0
 JTN  CONST_32  H8   CAI  CAM  CAN  180.00   0.0  0
 JTN  CONST_33  H11  CAF  CAG  CAJ    0.00   0.0  0
 JTN  CONST_34  H9   CAH  CAG  CAJ    0.00   0.0  0
 JTN  CONST_35  H10  CAC  CAD  CAH  180.00   0.0  0
 JTN  CONST_36  H5   OAS  CAR  CAQ  180.00   0.0  0
 JTN  Var_01    CAN  CAQ  CAT  CAP  108.13  30.0  1
 JTN  Var_02    CAO  CAN  CAQ  CAP  126.90  30.0  2
 JTN  Var_03    OAU  CAR  CAQ  CAP  -32.42  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
 JTN  chir_01  CAQ  CAP  CAT  CAN  both

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
 JTN  plan-1  CAQ  0.020
 JTN  plan-1  CAN  0.020
 JTN  plan-1  CAO  0.020
 JTN  plan-1  CAK  0.020
 JTN  plan-1  FAL  0.020
 JTN  plan-1  CAM  0.020
 JTN  plan-1  CAI  0.020
 JTN  plan-1  CAJ  0.020
 JTN  plan-1  CAG  0.020
 JTN  plan-1  H6   0.020
 JTN  plan-1  H7   0.020
 JTN  plan-1  H8   0.020
 JTN  plan-2  CAJ  0.020
 JTN  plan-2  CAG  0.020
 JTN  plan-2  CAH  0.020
 JTN  plan-2  CAD  0.020
 JTN  plan-2  CL1  0.020
 JTN  plan-2  CAC  0.020
 JTN  plan-2  CAB  0.020
 JTN  plan-2  CL2  0.020
 JTN  plan-2  CAF  0.020
 JTN  plan-2  H9   0.020
 JTN  plan-2  H10  0.020
 JTN  plan-2  H11  0.020
 JTN  plan-3  CAQ  0.020
 JTN  plan-3  CAR  0.020
 JTN  plan-3  OAS  0.020
 JTN  plan-3  OAU  0.020
 JTN  plan-3  H5   0.020

