# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 21:10:22 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 6-(2-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-8(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1C2=CC(=O)c3cc4OCOc4cc3N2
#
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
 40N  40N  6-(2-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-8(5H)-one  ligand  31  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_40N
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
 40N  FAB  F  F     0  -0.302   2.5802   1.6923   1.3939
 40N  CAN  C  CR6   0   0.536   3.3607   1.0162   0.5374
 40N  CAE  C  CR16  0  -0.401   4.6898   1.3724   0.4320
 40N  CAC  C  CR16  0  -0.236   5.5037   0.6615  -0.4379
 40N  CAD  C  CR16  0  -0.255   4.9849  -0.3907  -1.1808
 40N  CAF  C  CR16  0  -0.255   3.6476  -0.7302  -1.0554
 40N  CAR  C  CR6   0  -0.185   2.8057  -0.0262  -0.1947
 40N  CAO  C  CR6   0   0.376   1.3901  -0.4173  -0.0582
 40N  CAG  C  CR16  0  -0.523   1.0242  -1.7050   0.1934
 40N  CAS  C  CR6   0   0.440  -0.3549  -2.0979   0.3040
 40N  OAA  O  O     0  -0.491  -0.7072  -3.2605   0.5234
 40N  CAU  C  CR66  0  -0.132  -1.3222  -1.0116   0.1477
 40N  CAI  C  CR16  0  -0.403  -2.7064  -1.2842   0.2513
 40N  CAQ  C  CR6   0   0.320  -3.5670  -0.2451   0.0937
 40N  OAM  O  O2    0  -0.483  -4.9194  -0.2428   0.1280
 40N  CAJ  C  CH2   0   0.070  -5.3366   1.1076   0.0002
 40N  OAL  O  O2    0  -0.475  -4.1697   1.8784  -0.2769
 40N  CAP  C  CR6   0   0.326  -3.1156   1.0556  -0.1601
 40N  CAH  C  CR16  0  -0.428  -1.7926   1.3634  -0.2678
 40N  CAT  C  CR66  0   0.380  -0.8852   0.2945  -0.1073
 40N  NAK  N  NR16  0  -0.753   0.4565   0.5476  -0.2055
 40N  H1   H  HCR6  0   0.288   5.0803   2.1884   1.0256
 40N  H2   H  HCR6  0   0.277   6.5464   0.9332  -0.5317
 40N  H3   H  HCR6  0   0.270   5.6187  -0.9424  -1.8609
 40N  H4   H  HCR6  0   0.277   3.2373  -1.5444  -1.6383
 40N  H5   H  HCR6  0   0.266   1.7917  -2.4552   0.3276
 40N  H6   H  HCR6  0   0.278  -3.0484  -2.2912   0.4457
 40N  H7   H  HCH2  0   0.250  -6.0420   1.2031  -0.8256
 40N  H8   H  HCH2  0   0.244  -5.7883   1.4510   0.9344
 40N  H9   H  HCR6  0   0.297  -1.4486   2.3700  -0.4663
 40N  H10  H  HNR6  0   0.428   0.7449   1.4800  -0.4601

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
 40N  CAD  CAC  aromatic  1.389  0.020  1.389
 40N  CAD  CAF  aromatic  1.385  0.020  1.385
 40N  CAC  CAE  aromatic  1.387  0.020  1.387
 40N  CAF  CAR  aromatic  1.395  0.020  1.395
 40N  CAE  CAN  aromatic  1.380  0.020  1.380
 40N  CAR  CAN  aromatic  1.389  0.020  1.389
 40N  CAR  CAO  single    1.475  0.020  1.475
 40N  CAN  FAB  single    1.342  0.020  1.342
 40N  CAG  CAO  double    1.362  0.020  1.362
 40N  CAG  CAS  single    1.438  0.020  1.438
 40N  CAO  NAK  single    1.351  0.020  1.351
 40N  OAA  CAS  double    1.234  0.020  1.234
 40N  CAS  CAU  single    1.463  0.020  1.463
 40N  NAK  CAT  single    1.369  0.020  1.369
 40N  CAU  CAT  aromatic  1.401  0.020  1.401
 40N  CAU  CAI  aromatic  1.415  0.020  1.415
 40N  CAT  CAH  aromatic  1.411  0.020  1.411
 40N  CAI  CAQ  aromatic  1.358  0.020  1.358
 40N  CAH  CAP  aromatic  1.363  0.020  1.363
 40N  CAQ  CAP  aromatic  1.400  0.020  1.400
 40N  CAQ  OAM  single    1.353  0.020  1.353
 40N  CAP  OAL  single    1.342  0.020  1.342
 40N  OAM  CAJ  single    1.419  0.020  1.419
 40N  OAL  CAJ  single    1.426  0.020  1.426
 40N  CAE  H1   single    0.930  0.020  1.080
 40N  CAC  H2   single    0.930  0.020  1.080
 40N  CAD  H3   single    0.930  0.020  1.080
 40N  CAF  H4   single    0.930  0.020  1.080
 40N  CAG  H5   single    0.930  0.020  1.080
 40N  CAI  H6   single    0.930  0.020  1.080
 40N  CAJ  H7   single    0.970  0.020  1.090
 40N  CAJ  H8   single    0.970  0.020  1.090
 40N  CAH  H9   single    0.930  0.020  1.080
 40N  NAK  H10  single    0.860  0.020  1.020

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
 40N  CAR  CAN  CAE  122.55  3.000
 40N  CAR  CAN  FAB  118.82  3.000
 40N  CAE  CAN  FAB  118.62  3.000
 40N  H1   CAE  CAC  121.25  3.000
 40N  H1   CAE  CAN  120.02  3.000
 40N  CAC  CAE  CAN  118.73  3.000
 40N  H2   CAC  CAD  120.28  3.000
 40N  H2   CAC  CAE  119.42  3.000
 40N  CAD  CAC  CAE  120.30  3.000
 40N  H3   CAD  CAF  119.85  3.000
 40N  H3   CAD  CAC  120.28  3.000
 40N  CAF  CAD  CAC  119.87  3.000
 40N  H4   CAF  CAR  118.91  3.000
 40N  H4   CAF  CAD  120.11  3.000
 40N  CAR  CAF  CAD  120.98  3.000
 40N  CAO  CAR  CAF  120.17  3.000
 40N  CAO  CAR  CAN  122.24  3.000
 40N  CAF  CAR  CAN  117.57  3.000
 40N  NAK  CAO  CAG  120.66  3.000
 40N  NAK  CAO  CAR  117.64  3.000
 40N  CAG  CAO  CAR  121.70  3.000
 40N  H5   CAG  CAS  118.77  3.000
 40N  H5   CAG  CAO  119.22  3.000
 40N  CAS  CAG  CAO  122.01  3.000
 40N  CAU  CAS  OAA  121.99  3.000
 40N  CAU  CAS  CAG  115.02  3.000
 40N  OAA  CAS  CAG  122.99  3.000
 40N  CAT  CAU  CAI  119.89  3.000
 40N  CAI  CAU  CAS  119.74  3.000
 40N  CAT  CAU  CAS  120.37  3.000
 40N  H6   CAI  CAQ  122.21  3.000
 40N  H6   CAI  CAU  120.14  3.000
 40N  CAQ  CAI  CAU  117.65  3.000
 40N  CAP  CAQ  OAM  108.99  3.000
 40N  OAM  CAQ  CAI  129.18  3.000
 40N  CAP  CAQ  CAI  121.83  3.000
 40N  CAJ  OAM  CAQ  107.05  3.000
 40N  H8   CAJ  H7   110.64  3.000
 40N  H8   CAJ  OAL  109.55  3.000
 40N  H7   CAJ  OAL  109.57  3.000
 40N  H8   CAJ  OAM  110.09  3.000
 40N  H7   CAJ  OAM  109.98  3.000
 40N  OAL  CAJ  OAM  106.94  3.000
 40N  CAP  OAL  CAJ  107.12  3.000
 40N  CAH  CAP  OAL  128.11  3.000
 40N  OAL  CAP  CAQ  109.39  3.000
 40N  CAH  CAP  CAQ  122.50  3.000
 40N  H9   CAH  CAT  121.40  3.000
 40N  H9   CAH  CAP  122.23  3.000
 40N  CAT  CAH  CAP  116.37  3.000
 40N  NAK  CAT  CAH  118.81  3.000
 40N  CAH  CAT  CAU  121.76  3.000
 40N  NAK  CAT  CAU  119.43  3.000
 40N  H10  NAK  CAT  117.99  3.000
 40N  H10  NAK  CAO  119.36  3.000
 40N  CAT  NAK  CAO  122.51  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
 40N  CONST_01  CAD  CAC  CAE  CAN     0.00   0.0  0
 40N  CONST_02  CAD  CAF  CAR  CAN     0.00   0.0  0
 40N  CONST_03  CAF  CAD  CAC  CAE     0.00   0.0  0
 40N  CONST_04  CAF  CAR  CAN  CAE     0.00   0.0  0
 40N  CONST_05  CAR  CAF  CAD  CAC     0.00   0.0  0
 40N  CONST_06  CAR  CAN  CAE  CAC     0.00   0.0  0
 40N  CONST_07  CAP  CAH  CAT  CAU     0.00   0.0  0
 40N  CONST_08  CAP  CAQ  CAI  CAU     0.00   0.0  0
 40N  CONST_09  CAH  CAT  CAU  CAI     0.00   0.0  0
 40N  CONST_10  CAH  CAP  CAQ  CAI     0.00   0.0  0
 40N  CONST_11  CAT  CAU  CAI  CAQ     0.00   0.0  0
 40N  CONST_12  CAT  CAH  CAP  CAQ     0.00   0.0  0
 40N  CONST_13  CAO  CAR  CAN  CAE   180.00   0.0  0
 40N  CONST_14  CAO  CAR  CAF  CAD   180.00   0.0  0
 40N  CONST_15  CAC  CAE  CAN  FAB   180.00   0.0  0
 40N  CONST_16  CAF  CAR  CAN  FAB   180.00   0.0  0
 40N  CONST_17  CAO  CAR  CAN  FAB     0.00   0.0  0
 40N  CONST_18  H2   CAC  CAE  CAN   180.00   0.0  0
 40N  CONST_19  H4   CAF  CAR  CAN   180.00   0.0  0
 40N  CONST_20  H3   CAD  CAC  CAE   180.00   0.0  0
 40N  CONST_21  H1   CAE  CAC  CAD   180.00   0.0  0
 40N  CONST_22  H6   CAI  CAU  CAS     0.00   0.0  0
 40N  CONST_23  H9   CAH  CAT  CAU   180.00   0.0  0
 40N  Var_01    CAG  CAO  CAR  CAN  -127.58  30.0  2
 40N  Var_02    OAL  CAJ  OAM  CAQ     7.05  30.0  1
 40N  Var_03    CAP  CAQ  OAM  CAJ    -4.69  30.0  1
 40N  Var_04    CAH  CAP  OAL  CAJ  -176.39  30.0  1

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
 40N  plan-1  FAB  0.020
 40N  plan-1  CAN  0.020
 40N  plan-1  CAE  0.020
 40N  plan-1  CAC  0.020
 40N  plan-1  CAD  0.020
 40N  plan-1  CAF  0.020
 40N  plan-1  CAR  0.020
 40N  plan-1  CAO  0.020
 40N  plan-1  H1   0.020
 40N  plan-1  H2   0.020
 40N  plan-1  H3   0.020
 40N  plan-1  H4   0.020
 40N  plan-2  CAR  0.020
 40N  plan-2  CAO  0.020
 40N  plan-2  CAG  0.020
 40N  plan-2  CAS  0.020
 40N  plan-2  OAA  0.020
 40N  plan-2  CAU  0.020
 40N  plan-2  CAI  0.020
 40N  plan-2  CAQ  0.020
 40N  plan-2  OAM  0.020
 40N  plan-2  OAL  0.020
 40N  plan-2  CAP  0.020
 40N  plan-2  CAH  0.020
 40N  plan-2  CAT  0.020
 40N  plan-2  NAK  0.020
 40N  plan-2  H5   0.020
 40N  plan-2  H6   0.020
 40N  plan-2  H9   0.020
 40N  plan-2  H10  0.020

