# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 23:00:48 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-amino-6-fluoroquinoline-3-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1cnc2ccc(F)cc2c1N
#
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
 95L  95L  4-amino-6-fluoroquinoline-3-carbohydrazide  ligand  25  16  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_95L
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
 95L  NAA  N  NH2   0  -0.635  26.8963  13.7002  -12.6742
 95L  NAB  N  NH1   0  -0.527  26.7422  12.6768  -13.5918
 95L  CAD  C  C     0   0.547  27.8032  11.9666  -14.0210
 95L  OAC  O  O     0  -0.493  28.9550  12.2172  -13.6825
 95L  CAF  C  CR6   0  -0.249  27.4716  10.8589  -14.9540
 95L  CAL  C  CR16  0  -0.121  26.2522  10.1631  -14.8413
 95L  NAM  N  N     0  -0.459  25.8567   9.1854  -15.6075
 95L  CAN  C  CR66  0   0.179  26.6864   8.8213  -16.6175
 95L  CAO  C  CR16  0  -0.282  26.2534   7.7959  -17.4870
 95L  CAP  C  CR16  0  -0.411  27.0287   7.3746  -18.5321
 95L  CAJ  C  CR6   0   0.547  28.2743   7.9796  -18.7269
 95L  FAK  F  F     0  -0.313  29.0250   7.5622  -19.7574
 95L  CAI  C  CR16  0  -0.483  28.7443   8.9689  -17.9143
 95L  CAH  C  CR66  0   0.056  27.9515   9.4111  -16.8345
 95L  CAG  C  CR6   0   0.421  28.3848  10.4496  -15.9363
 95L  NAE  N  NH2   0  -0.853  29.5885  11.0129  -16.0816
 95L  H1   H  HNH2  0   0.372  26.6320  14.5760  -13.1070
 95L  H2   H  HNH2  0   0.374  26.2646  13.5402  -11.9004
 95L  H3   H  HNH1  0   0.408  25.8373  12.5356  -14.0157
 95L  H4   H  HCR6  0   0.262  25.5735  10.4253  -14.0347
 95L  H5   H  HCR6  0   0.274  25.2835   7.3514  -17.3074
 95L  H6   H  HCR6  0   0.288  26.6923   6.5916  -19.1991
 95L  H7   H  HCR6  0   0.273  29.7150   9.3943  -18.1328
 95L  H8   H  HNH2  0   0.415  29.9283  11.6206  -15.3535
 95L  H9   H  HNH2  0   0.412  30.2693  10.6402  -16.7177

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
 95L  FAK  CAJ  single    1.342  0.020  1.342
 95L  CAJ  CAP  aromatic  1.398  0.020  1.398
 95L  CAJ  CAI  aromatic  1.364  0.020  1.364
 95L  CAP  CAO  aromatic  1.368  0.020  1.368
 95L  CAI  CAH  aromatic  1.411  0.020  1.411
 95L  CAO  CAN  aromatic  1.412  0.020  1.412
 95L  CAH  CAN  aromatic  1.413  0.020  1.413
 95L  CAH  CAG  aromatic  1.440  0.020  1.440
 95L  CAN  NAM  aromatic  1.357  0.020  1.357
 95L  NAE  CAG  single    1.337  0.020  1.337
 95L  CAG  CAF  aromatic  1.402  0.020  1.402
 95L  NAM  CAL  aromatic  1.304  0.020  1.304
 95L  CAF  CAL  aromatic  1.409  0.020  1.409
 95L  CAF  CAD  single    1.486  0.020  1.486
 95L  OAC  CAD  double    1.226  0.020  1.226
 95L  CAD  NAB  single    1.347  0.020  1.347
 95L  NAB  NAA  single    1.383  0.020  1.383
 95L  NAA  H1   single    0.890  0.020  1.040
 95L  NAA  H2   single    0.890  0.020  1.040
 95L  NAB  H3   single    0.860  0.020  1.020
 95L  CAL  H4   single    0.930  0.020  1.080
 95L  CAO  H5   single    0.930  0.020  1.080
 95L  CAP  H6   single    0.930  0.020  1.080
 95L  CAI  H7   single    0.930  0.020  1.080
 95L  NAE  H8   single    0.860  0.020  1.020
 95L  NAE  H9   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
 95L  H2   NAA  H1   107.51  3.000
 95L  H2   NAA  NAB  108.72  3.000
 95L  H1   NAA  NAB  109.11  3.000
 95L  H3   NAB  CAD  119.91  3.000
 95L  H3   NAB  NAA  118.82  3.000
 95L  CAD  NAB  NAA  120.91  3.000
 95L  CAF  CAD  OAC  122.36  3.000
 95L  OAC  CAD  NAB  122.96  3.000
 95L  CAF  CAD  NAB  114.67  3.000
 95L  CAG  CAF  CAL  118.40  3.000
 95L  CAL  CAF  CAD  120.75  3.000
 95L  CAG  CAF  CAD  120.81  3.000
 95L  H4   CAL  NAM  115.34  3.000
 95L  H4   CAL  CAF  118.76  3.000
 95L  NAM  CAL  CAF  125.88  3.000
 95L  CAN  NAM  CAL  116.96  3.000
 95L  CAH  CAN  CAO  118.89  3.000
 95L  CAH  CAN  NAM  123.36  3.000
 95L  CAO  CAN  NAM  117.75  3.000
 95L  H5   CAO  CAP  120.56  3.000
 95L  H5   CAO  CAN  118.10  3.000
 95L  CAP  CAO  CAN  121.34  3.000
 95L  H6   CAP  CAJ  120.27  3.000
 95L  H6   CAP  CAO  121.17  3.000
 95L  CAJ  CAP  CAO  118.56  3.000
 95L  CAI  CAJ  FAK  119.38  3.000
 95L  CAI  CAJ  CAP  122.54  3.000
 95L  FAK  CAJ  CAP  118.08  3.000
 95L  H7   CAI  CAH  122.38  3.000
 95L  H7   CAI  CAJ  118.29  3.000
 95L  CAH  CAI  CAJ  119.33  3.000
 95L  CAG  CAH  CAI  122.31  3.000
 95L  CAG  CAH  CAN  118.35  3.000
 95L  CAI  CAH  CAN  119.34  3.000
 95L  NAE  CAG  CAH  120.47  3.000
 95L  NAE  CAG  CAF  122.65  3.000
 95L  CAH  CAG  CAF  116.84  3.000
 95L  H9   NAE  H8   116.96  3.000
 95L  H9   NAE  CAG  121.55  3.000
 95L  H8   NAE  CAG  118.64  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
 95L  CONST_01  CAI  CAH  CAG  CAF  180.00   0.0  0
 95L  CONST_02  CAN  CAH  CAG  CAF    0.00   0.0  0
 95L  CONST_03  CAN  NAM  CAL  CAF    0.00   0.0  0
 95L  CONST_04  CAO  CAN  NAM  CAL  180.00   0.0  0
 95L  CONST_05  CAH  CAN  NAM  CAL    0.00   0.0  0
 95L  CONST_06  CAH  CAG  CAF  CAL    0.00   0.0  0
 95L  CONST_07  CAP  CAO  CAN  NAM  180.00   0.0  0
 95L  CONST_08  CAI  CAH  CAN  NAM  180.00   0.0  0
 95L  CONST_09  CAG  CAH  CAN  NAM    0.00   0.0  0
 95L  CONST_10  CAG  CAF  CAL  NAM    0.00   0.0  0
 95L  CONST_11  CAJ  CAP  CAO  CAN    0.00   0.0  0
 95L  CONST_12  CAJ  CAI  CAH  CAN    0.00   0.0  0
 95L  CONST_13  CAI  CAJ  CAP  CAO    0.00   0.0  0
 95L  CONST_14  CAI  CAH  CAN  CAO    0.00   0.0  0
 95L  CONST_15  CAG  CAH  CAN  CAO  180.00   0.0  0
 95L  CONST_16  CAH  CAI  CAJ  CAP    0.00   0.0  0
 95L  CONST_17  CAH  CAN  CAO  CAP    0.00   0.0  0
 95L  CONST_18  CAG  CAH  CAI  CAJ  180.00   0.0  0
 95L  CONST_19  CAH  CAG  CAF  CAD  180.00   0.0  0
 95L  CONST_20  NAM  CAL  CAF  CAD  180.00   0.0  0
 95L  CONST_21  NAE  CAG  CAF  CAL  180.00   0.0  0
 95L  CONST_22  NAE  CAG  CAH  CAN  180.00   0.0  0
 95L  CONST_23  FAK  CAJ  CAP  CAO  180.00   0.0  0
 95L  CONST_24  CAH  CAI  CAJ  FAK  180.00   0.0  0
 95L  CONST_25  NAE  CAG  CAH  CAI    0.00   0.0  0
 95L  CONST_26  H5   CAO  CAN  NAM    0.00   0.0  0
 95L  CONST_27  H6   CAP  CAO  CAN  180.00   0.0  0
 95L  CONST_28  H7   CAI  CAH  CAN  180.00   0.0  0
 95L  CONST_29  H4   CAL  NAM  CAN  180.00   0.0  0
 95L  CONST_30  H8   NAE  CAG  CAF    0.00   0.0  0
 95L  CONST_31  H9   NAE  CAG  CAF  180.00   0.0  0
 95L  CONST_32  CAF  CAD  NAB  NAA  180.00   0.0  0
 95L  CONST_33  H3   NAB  CAD  CAF    0.00   0.0  0
 95L  CONST_34  OAC  CAD  NAB  NAA    0.00   0.0  0
 95L  Var_01    CAG  CAF  CAD  NAB  150.05  30.0  2
 95L  Var_02    H1   NAA  NAB  CAD  116.17  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
 95L  plan-1  CAD  0.020
 95L  plan-1  CAF  0.020
 95L  plan-1  CAL  0.020
 95L  plan-1  NAM  0.020
 95L  plan-1  CAN  0.020
 95L  plan-1  CAO  0.020
 95L  plan-1  CAP  0.020
 95L  plan-1  CAJ  0.020
 95L  plan-1  FAK  0.020
 95L  plan-1  CAI  0.020
 95L  plan-1  CAH  0.020
 95L  plan-1  CAG  0.020
 95L  plan-1  NAE  0.020
 95L  plan-1  H4   0.020
 95L  plan-1  H5   0.020
 95L  plan-1  H6   0.020
 95L  plan-1  H7   0.020
 95L  plan-2  NAA  0.020
 95L  plan-2  NAB  0.020
 95L  plan-2  CAD  0.020
 95L  plan-2  OAC  0.020
 95L  plan-2  CAF  0.020
 95L  plan-2  H3   0.020
 95L  plan-3  CAG  0.020
 95L  plan-3  NAE  0.020
 95L  plan-3  H8   0.020
 95L  plan-3  H9   0.020

