# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 01:52:39 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(OCC#N)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
#
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
 F70  F70  'cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate'  ligand  34  23  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F70
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
 F70  NAB  N  NS    0  -0.242  -6.9682  -2.7473   0.4838
 F70  CAC  C  CSP   0   0.100  -6.6004  -1.6783   0.2826
 F70  CAD  C  CH2   0  -0.231  -6.1668  -0.3099   0.0250
 F70  OAE  O  O2    0  -0.457  -4.7494  -0.3268   0.0557
 F70  CAF  C  C     0   0.619  -4.1381   0.8375  -0.1638
 F70  OAG  O  O     0  -0.424  -4.7351   1.8582  -0.3876
 F70  CAH  C  CR6   0  -0.086  -2.6623   0.7216  -0.0999
 F70  CAK  C  CR16  0  -0.246  -2.0197  -0.4707   0.2241
 F70  CAL  C  CR16  0  -0.260  -0.6378  -0.5273   0.2682
 F70  CAI  C  CR16  0  -0.232  -1.9033   1.8561  -0.3786
 F70  CAJ  C  CR16  0  -0.288  -0.5241   1.8002  -0.3333
 F70  CAM  C  CR6   0   0.036   0.1242   0.6095  -0.0037
 F70  CAN  C  CR6   0   0.410   1.5911   0.5597   0.0558
 F70  OAO  O  O     0  -0.463   2.0696  -0.6741  -0.1358
 F70  CAP  C  CR66  0   0.372   3.4011  -0.9107  -0.0972
 F70  CAQ  C  CR16  0  -0.328   3.8090  -2.2256  -0.3003
 F70  CAR  C  CR16  0  -0.248   5.1584  -2.5109  -0.2728
 F70  CAS  C  CR16  0  -0.243   6.0987  -1.5014  -0.0463
 F70  CAT  C  CR16  0  -0.291   5.6792  -0.2044   0.1521
 F70  CAU  C  CR66  0  -0.129   4.3169   0.1128   0.1283
 F70  CAV  C  CR6   0   0.463   3.8344   1.4834   0.3396
 F70  OAW  O  O     0  -0.438   4.5874   2.4253   0.5450
 F70  CAX  C  CR16  0  -0.517   2.3941   1.6182   0.2927
 F70  H1   H  HCH2  0   0.316  -6.5528   0.0069  -0.9462
 F70  H2   H  HCH2  0   0.316  -6.5846   0.3445   0.7930
 F70  H3   H  HCR6  0   0.275  -2.5828  -1.3651   0.4500
 F70  H4   H  HCR6  0   0.276  -0.1645  -1.4623   0.5330
 F70  H5   H  HCR6  0   0.277  -2.3880   2.7850  -0.6452
 F70  H6   H  HCR6  0   0.275   0.0457   2.6855  -0.5801
 F70  H7   H  HCR6  0   0.286   3.0746  -3.0007  -0.4755
 F70  H8   H  HCR6  0   0.277   5.4876  -3.5293  -0.4304
 F70  H9   H  HCR6  0   0.270   7.1533  -1.7400  -0.0285
 F70  H10  H  HCR6  0   0.272   6.3982   0.5847   0.3276
 F70  H11  H  HCR6  0   0.285   1.9605   2.5921   0.4721

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
 F70  NAB  CAC  triple    1.148  0.020  1.148
 F70  CAC  CAD  single    1.458  0.020  1.458
 F70  CAD  OAE  single    1.418  0.020  1.418
 F70  OAG  CAF  double    1.203  0.020  1.203
 F70  OAE  CAF  single    1.333  0.020  1.333
 F70  CAF  CAH  single    1.482  0.020  1.482
 F70  CAH  CAI  aromatic  1.393  0.020  1.393
 F70  CAH  CAK  aromatic  1.393  0.020  1.393
 F70  CAI  CAJ  aromatic  1.381  0.020  1.381
 F70  CAK  CAL  aromatic  1.384  0.020  1.384
 F70  CAJ  CAM  aromatic  1.395  0.020  1.395
 F70  CAL  CAM  aromatic  1.395  0.020  1.395
 F70  CAM  CAN  single    1.469  0.020  1.469
 F70  CAN  OAO  single    1.337  0.020  1.337
 F70  CAN  CAX  double    1.350  0.020  1.350
 F70  OAO  CAP  single    1.353  0.020  1.353
 F70  CAX  CAV  single    1.447  0.020  1.447
 F70  CAP  CAQ  aromatic  1.392  0.020  1.392
 F70  CAP  CAU  aromatic  1.392  0.020  1.392
 F70  CAQ  CAR  aromatic  1.380  0.020  1.380
 F70  CAV  CAU  single    1.468  0.020  1.468
 F70  CAV  OAW  double    1.223  0.020  1.223
 F70  CAU  CAT  aromatic  1.399  0.020  1.399
 F70  CAR  CAS  aromatic  1.398  0.020  1.398
 F70  CAT  CAS  aromatic  1.378  0.020  1.378
 F70  CAD  H1   single    0.970  0.020  1.090
 F70  CAD  H2   single    0.970  0.020  1.090
 F70  CAK  H3   single    0.930  0.020  1.080
 F70  CAL  H4   single    0.930  0.020  1.080
 F70  CAI  H5   single    0.930  0.020  1.080
 F70  CAJ  H6   single    0.930  0.020  1.080
 F70  CAQ  H7   single    0.930  0.020  1.080
 F70  CAR  H8   single    0.930  0.020  1.080
 F70  CAS  H9   single    0.930  0.020  1.080
 F70  CAT  H10  single    0.930  0.020  1.080
 F70  CAX  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
 F70  CAD  CAC  NAB  180.00  3.000
 F70  H2   CAD  H1   108.44  3.000
 F70  H2   CAD  OAE  111.98  3.000
 F70  H1   CAD  OAE  112.09  3.000
 F70  H2   CAD  CAC  108.93  3.000
 F70  H1   CAD  CAC  108.92  3.000
 F70  OAE  CAD  CAC  106.39  3.000
 F70  CAF  OAE  CAD  116.38  3.000
 F70  CAH  CAF  OAG  124.64  3.000
 F70  CAH  CAF  OAE  112.41  3.000
 F70  OAG  CAF  OAE  122.95  3.000
 F70  CAI  CAH  CAK  119.49  3.000
 F70  CAK  CAH  CAF  122.45  3.000
 F70  CAI  CAH  CAF  118.05  3.000
 F70  H3   CAK  CAL  118.68  3.000
 F70  H3   CAK  CAH  121.11  3.000
 F70  CAL  CAK  CAH  120.21  3.000
 F70  H4   CAL  CAM  120.89  3.000
 F70  H4   CAL  CAK  118.71  3.000
 F70  CAM  CAL  CAK  120.39  3.000
 F70  H5   CAI  CAJ  119.37  3.000
 F70  H5   CAI  CAH  120.32  3.000
 F70  CAJ  CAI  CAH  120.30  3.000
 F70  H6   CAJ  CAM  120.51  3.000
 F70  H6   CAJ  CAI  119.05  3.000
 F70  CAM  CAJ  CAI  120.42  3.000
 F70  CAN  CAM  CAJ  120.17  3.000
 F70  CAN  CAM  CAL  120.65  3.000
 F70  CAJ  CAM  CAL  119.18  3.000
 F70  CAX  CAN  OAO  122.41  3.000
 F70  CAX  CAN  CAM  125.08  3.000
 F70  OAO  CAN  CAM  112.51  3.000
 F70  CAP  OAO  CAN  120.63  3.000
 F70  CAU  CAP  CAQ  121.71  3.000
 F70  CAU  CAP  OAO  121.57  3.000
 F70  CAQ  CAP  OAO  116.72  3.000
 F70  H7   CAQ  CAR  121.26  3.000
 F70  H7   CAQ  CAP  120.10  3.000
 F70  CAR  CAQ  CAP  118.64  3.000
 F70  H8   CAR  CAS  119.91  3.000
 F70  H8   CAR  CAQ  119.31  3.000
 F70  CAS  CAR  CAQ  120.78  3.000
 F70  H9   CAS  CAT  120.15  3.000
 F70  H9   CAS  CAR  119.95  3.000
 F70  CAT  CAS  CAR  119.90  3.000
 F70  H10  CAT  CAU  118.99  3.000
 F70  H10  CAT  CAS  120.52  3.000
 F70  CAU  CAT  CAS  120.50  3.000
 F70  CAV  CAU  CAT  121.95  3.000
 F70  CAT  CAU  CAP  118.48  3.000
 F70  CAV  CAU  CAP  119.58  3.000
 F70  CAX  CAV  OAW  123.11  3.000
 F70  OAW  CAV  CAU  122.73  3.000
 F70  CAX  CAV  CAU  114.16  3.000
 F70  H11  CAX  CAV  118.53  3.000
 F70  H11  CAX  CAN  119.81  3.000
 F70  CAV  CAX  CAN  121.65  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
 F70  CONST_01  CAM  CAJ  CAI  CAH    0.00   0.0  0
 F70  CONST_02  CAM  CAL  CAK  CAH    0.00   0.0  0
 F70  CONST_03  CAJ  CAI  CAH  CAK    0.00   0.0  0
 F70  CONST_04  CAJ  CAM  CAL  CAK    0.00   0.0  0
 F70  CONST_05  CAI  CAH  CAK  CAL    0.00   0.0  0
 F70  CONST_06  CAI  CAJ  CAM  CAL    0.00   0.0  0
 F70  CONST_07  CAS  CAR  CAQ  CAP    0.00   0.0  0
 F70  CONST_08  CAS  CAT  CAU  CAP    0.00   0.0  0
 F70  CONST_09  CAT  CAU  CAP  CAQ    0.00   0.0  0
 F70  CONST_10  CAT  CAS  CAR  CAQ    0.00   0.0  0
 F70  CONST_11  CAU  CAP  CAQ  CAR    0.00   0.0  0
 F70  CONST_12  CAU  CAT  CAS  CAR    0.00   0.0  0
 F70  CONST_13  CAN  CAM  CAL  CAK  180.00   0.0  0
 F70  CONST_14  CAN  CAM  CAJ  CAI  180.00   0.0  0
 F70  CONST_15  CAJ  CAI  CAH  CAF  180.00   0.0  0
 F70  CONST_16  CAL  CAK  CAH  CAF  180.00   0.0  0
 F70  CONST_17  H6   CAJ  CAI  CAH  180.00   0.0  0
 F70  CONST_18  H4   CAL  CAK  CAH  180.00   0.0  0
 F70  CONST_19  H5   CAI  CAH  CAK  180.00   0.0  0
 F70  CONST_20  H3   CAK  CAH  CAI  180.00   0.0  0
 F70  CONST_21  H7   CAQ  CAP  OAO    0.00   0.0  0
 F70  CONST_22  H8   CAR  CAQ  CAP  180.00   0.0  0
 F70  CONST_23  H10  CAT  CAU  CAP  180.00   0.0  0
 F70  CONST_24  H9   CAS  CAR  CAQ  180.00   0.0  0
 F70  Var_01    OAO  CAN  CAM  CAL   24.42  30.0  2
 F70  Var_02    CAV  CAX  CAN  CAM  179.79  30.0  1
 F70  Var_03    CAQ  CAP  OAO  CAN  179.67  30.0  1
 F70  Var_04    CAU  CAV  CAX  CAN   -0.81  30.0  1
 F70  Var_05    CAX  CAV  CAU  CAP    0.26  30.0  1
 F70  Var_06    CAI  CAH  CAF  OAE  176.83  30.0  2
 F70  Var_07    CAH  CAF  OAE  CAD  179.49  30.0  3
 F70  Var_08    OAE  CAD  CAC  NAB  179.23  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
 F70  plan-1  CAF  0.020
 F70  plan-1  CAH  0.020
 F70  plan-1  CAK  0.020
 F70  plan-1  CAL  0.020
 F70  plan-1  CAI  0.020
 F70  plan-1  CAJ  0.020
 F70  plan-1  CAM  0.020
 F70  plan-1  CAN  0.020
 F70  plan-1  H3   0.020
 F70  plan-1  H4   0.020
 F70  plan-1  H5   0.020
 F70  plan-1  H6   0.020
 F70  plan-2  OAO  0.020
 F70  plan-2  CAP  0.020
 F70  plan-2  CAQ  0.020
 F70  plan-2  CAR  0.020
 F70  plan-2  CAS  0.020
 F70  plan-2  CAT  0.020
 F70  plan-2  CAU  0.020
 F70  plan-2  CAV  0.020
 F70  plan-2  H7   0.020
 F70  plan-2  H8   0.020
 F70  plan-2  H9   0.020
 F70  plan-2  H10  0.020
 F70  plan-3  CAU  0.020
 F70  plan-3  CAV  0.020
 F70  plan-3  OAW  0.020
 F70  plan-3  CAX  0.020
 F70  plan-4  OAE  0.020
 F70  plan-4  CAF  0.020
 F70  plan-4  OAG  0.020
 F70  plan-4  CAH  0.020

