# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:11:49 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 1-(4-azanyl-3-methoxy-phenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1N)C(C)=O
#
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
 F31  F31  1-(4-azanyl-3-methoxy-phenyl)ethanone  ligand  23  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F31
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
 F31  CAA  C  CH3   0  -0.436  -1.9370   2.5792   0.0364
 F31  CAB  C  CH3   0  -0.806   2.9509   1.5320   0.0018
 F31  CAE  C  CR16  0  -0.320  -0.5511  -1.9974  -0.0893
 F31  CAF  C  CR16  0  -0.288   0.7819  -1.6337  -0.0804
 F31  CAG  C  CR16  0  -0.440   0.1430   0.6817  -0.0214
 F31  CAJ  C  CR6   0   0.245  -1.5656  -1.0373  -0.0669
 F31  CAK  C  CR6   0  -0.038   1.1540  -0.2924  -0.0454
 F31  CAL  C  CR6   0   0.378  -1.1893   0.3266  -0.0355
 F31  OAD  O  O     0  -0.420   3.4510  -0.7861  -0.0427
 F31  OAH  O  O2    0  -0.480  -2.2225   1.1977  -0.0191
 F31  H1   H  HCH3  0   0.262  -2.8946   3.0941   0.0436
 F31  H2   H  HCH3  0   0.229  -1.3864   2.8463   0.9427
 F31  H3   H  HCH3  0   0.228  -1.3650   2.9122  -0.8342
 F31  H4   H  HCH3  0   0.263   2.5470   2.0577  -0.8652
 F31  H5   H  HCH3  0   0.264   2.5434   2.0193   0.8896
 F31  H6   H  HCH3  0   0.267   4.0322   1.6486   0.0064
 F31  H7   H  HCR6  0   0.262  -0.8233  -3.0459  -0.1123
 F31  H8   H  HCR6  0   0.256   1.5392  -2.4055  -0.0967
 F31  H9   H  HCR6  0   0.282   0.4119   1.7290   0.0080
 F31  H10  H  HNH2  0   0.390  -3.1120  -2.3359   0.1037
 F31  H11  H  HNH2  0   0.389  -3.5578  -0.7176   0.2187
 F31  NAC  N  NH2   0  -0.841  -2.8843  -1.3822  -0.1239
 F31  CAI  C  C     0   0.356   2.5841   0.0704  -0.0302

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
 F31  CAB  CAI  single    1.507  0.020  1.507
 F31  CAF  CAE  aromatic  1.382  0.020  1.382
 F31  CAF  CAK  aromatic  1.392  0.020  1.392
 F31  CAE  CAJ  aromatic  1.397  0.020  1.397
 F31  CAI  CAK  single    1.475  0.020  1.475
 F31  CAI  OAD  double    1.219  0.020  1.219
 F31  CAK  CAG  aromatic  1.404  0.020  1.404
 F31  CAJ  NAC  single    1.364  0.020  1.364
 F31  CAJ  CAL  aromatic  1.415  0.020  1.415
 F31  CAG  CAL  aromatic  1.379  0.020  1.379
 F31  CAL  OAH  single    1.351  0.020  1.351
 F31  OAH  CAA  single    1.412  0.020  1.412
 F31  CAA  H1   single    0.970  0.020  1.090
 F31  CAA  H2   single    0.970  0.020  1.090
 F31  CAA  H3   single    0.970  0.020  1.090
 F31  CAB  H4   single    0.970  0.020  1.090
 F31  CAB  H5   single    0.970  0.020  1.090
 F31  CAB  H6   single    0.970  0.020  1.090
 F31  CAE  H7   single    0.930  0.020  1.080
 F31  CAF  H8   single    0.930  0.020  1.080
 F31  CAG  H9   single    0.930  0.020  1.080
 F31  NAC  H10  single    0.890  0.020  1.040
 F31  NAC  H11  single    0.890  0.020  1.040

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
 F31  H3   CAA  H2   108.78  3.000
 F31  H3   CAA  H1   108.77  3.000
 F31  H2   CAA  H1   108.79  3.000
 F31  H3   CAA  OAH  111.87  3.000
 F31  H2   CAA  OAH  111.93  3.000
 F31  H1   CAA  OAH  106.59  3.000
 F31  H6   CAB  H5   108.65  3.000
 F31  H6   CAB  H4   108.64  3.000
 F31  H5   CAB  H4   107.03  3.000
 F31  H6   CAB  CAI  110.24  3.000
 F31  H5   CAB  CAI  111.06  3.000
 F31  H4   CAB  CAI  111.11  3.000
 F31  H7   CAE  CAJ  118.88  3.000
 F31  H7   CAE  CAF  119.82  3.000
 F31  CAJ  CAE  CAF  121.31  3.000
 F31  H8   CAF  CAK  120.05  3.000
 F31  H8   CAF  CAE  119.19  3.000
 F31  CAK  CAF  CAE  120.77  3.000
 F31  H9   CAG  CAL  119.33  3.000
 F31  H9   CAG  CAK  119.55  3.000
 F31  CAL  CAG  CAK  121.13  3.000
 F31  NAC  CAJ  CAL  120.11  3.000
 F31  CAL  CAJ  CAE  118.01  3.000
 F31  NAC  CAJ  CAE  121.84  3.000
 F31  CAI  CAK  CAG  121.81  3.000
 F31  CAG  CAK  CAF  118.44  3.000
 F31  CAI  CAK  CAF  119.75  3.000
 F31  OAH  CAL  CAJ  114.72  3.000
 F31  OAH  CAL  CAG  124.93  3.000
 F31  CAJ  CAL  CAG  120.35  3.000
 F31  CAL  OAH  CAA  118.46  3.000
 F31  H11  NAC  H10  113.42  3.000
 F31  H11  NAC  CAJ  117.76  3.000
 F31  H10  NAC  CAJ  116.66  3.000
 F31  OAD  CAI  CAK  121.09  3.000
 F31  OAD  CAI  CAB  120.58  3.000
 F31  CAK  CAI  CAB  118.33  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
 F31  CONST_01  CAG  CAK  CAF  CAE     0.00   0.0  0
 F31  CONST_02  CAG  CAL  CAJ  CAE     0.00   0.0  0
 F31  CONST_03  CAL  CAJ  CAE  CAF     0.00   0.0  0
 F31  CONST_04  CAL  CAG  CAK  CAF     0.00   0.0  0
 F31  CONST_05  CAK  CAF  CAE  CAJ     0.00   0.0  0
 F31  CONST_06  CAK  CAG  CAL  CAJ     0.00   0.0  0
 F31  CONST_07  CAI  CAK  CAF  CAE   180.00   0.0  0
 F31  CONST_08  OAH  CAL  CAJ  CAE   180.00   0.0  0
 F31  CONST_09  NAC  CAJ  CAE  CAF   180.00   0.0  0
 F31  CONST_10  NAC  CAJ  CAL  CAG   180.00   0.0  0
 F31  CONST_11  CAL  CAG  CAK  CAI   180.00   0.0  0
 F31  CONST_12  OAH  CAL  CAG  CAK   180.00   0.0  0
 F31  CONST_13  H9   CAG  CAK  CAF   180.00   0.0  0
 F31  CONST_14  H8   CAF  CAK  CAG   180.00   0.0  0
 F31  CONST_15  H7   CAE  CAF  CAK   180.00   0.0  0
 F31  Var_01    CAJ  CAL  OAH  CAA   178.89  30.0  1
 F31  Var_02    CAF  CAK  CAI  CAB   179.74  30.0  2
 F31  Var_03    H4   CAB  CAI  CAK   -59.29  30.0  3
 F31  Var_04    H1   CAA  OAH  CAL  -179.84  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
 F31  plan-1  CAE  0.020
 F31  plan-1  CAF  0.020
 F31  plan-1  CAG  0.020
 F31  plan-1  CAJ  0.020
 F31  plan-1  CAK  0.020
 F31  plan-1  CAL  0.020
 F31  plan-1  OAH  0.020
 F31  plan-1  H7   0.020
 F31  plan-1  H8   0.020
 F31  plan-1  H9   0.020
 F31  plan-1  NAC  0.020
 F31  plan-1  CAI  0.020
 F31  plan-2  CAJ  0.020
 F31  plan-2  H10  0.020
 F31  plan-2  H11  0.020
 F31  plan-2  NAC  0.020
 F31  plan-3  CAB  0.020
 F31  plan-3  CAK  0.020
 F31  plan-3  OAD  0.020
 F31  plan-3  CAI  0.020

