# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 15:44:50 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c2ccccc2c1CCNC(=O)c3ccccc3F
#
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
 CKH  CKH  2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide  ligand  39  22  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CKH
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
 CKH  CAQ  C  CH3   0  -0.740  -2.8030   3.3390  -0.4742
 CKH  CAP  C  CR5   0   0.282  -3.1910   1.9356  -0.1762
 CKH  NAO  N  NR15  0  -0.728  -4.4587   1.4874  -0.4463
 CKH  CAN  C  CR56  0   0.337  -4.5693   0.1704  -0.1069
 CKH  CAM  C  CR16  0  -0.312  -5.6528  -0.7006  -0.1915
 CKH  CAL  C  CR16  0  -0.288  -5.4613  -2.0015   0.2386
 CKH  CAA  C  CR16  0  -0.269  -4.2220  -2.4264   0.7426
 CKH  CAB  C  CR16  0  -0.380  -3.1502  -1.5567   0.8254
 CKH  CAC  C  CR56  0   0.061  -3.3151  -0.2351   0.3979
 CKH  CAD  C  CR5   0  -0.033  -2.4513   0.9072   0.3483
 CKH  CAE  C  CH2   0  -0.595  -1.0162   0.9297   0.7549
 CKH  CAF  C  CH2   0  -0.232  -0.1109   0.3627  -0.3347
 CKH  NAG  N  NH1   0  -0.640   1.2632   0.3194   0.1235
 CKH  CAH  C  C     0   0.527   2.2392  -0.2823  -0.5685
 CKH  OAR  O  O     0  -0.484   2.0605  -0.8324  -1.6452
 CKH  CAI  C  CR6   0  -0.250   3.5802  -0.2631   0.0958
 CKH  CAJ  C  CR16  0  -0.251   3.7296  -0.6358   1.4303
 CKH  CAK  C  CR16  0  -0.258   4.9826  -0.6786   2.0228
 CKH  CAU  C  CR16  0  -0.237   6.1067  -0.3371   1.2836
 CKH  CAT  C  CR16  0  -0.405   5.9823   0.0462  -0.0444
 CKH  CAS  C  CR6   0   0.540   4.7250   0.0699  -0.6147
 CKH  FAV  F  F     0  -0.300   4.6121   0.4592  -1.8908
 CKH  H1   H  HCH3  0   0.254  -3.5287   4.0482  -0.0728
 CKH  H2   H  HCH3  0   0.253  -1.8329   3.5723  -0.0403
 CKH  H3   H  HCH3  0   0.256  -2.7357   3.5141  -1.5499
 CKH  H4   H  HNR5  0   0.404  -5.2009   2.0571  -0.8177
 CKH  H5   H  HCR6  0   0.256  -6.6095  -0.3729  -0.5783
 CKH  H6   H  HCR6  0   0.247  -6.2822  -2.7049   0.1863
 CKH  H7   H  HCR6  0   0.244  -4.1073  -3.4518   1.0705
 CKH  H8   H  HCR6  0   0.239  -2.1985  -1.8974   1.2156
 CKH  H9   H  HCH2  0   0.255  -0.7000   1.9498   0.9910
 CKH  H10  H  HCH2  0   0.250  -0.8815   0.3464   1.6712
 CKH  H11  H  HCH2  0   0.243  -0.4348  -0.6452  -0.6028
 CKH  H12  H  HCH2  0   0.238  -0.1930   0.9769  -1.2364
 CKH  H13  H  HNH1  0   0.410   1.5071   0.8522   0.9436
 CKH  H14  H  HCR6  0   0.276   2.8565  -0.9162   2.0059
 CKH  H15  H  HCR6  0   0.268   5.0809  -0.9802   3.0566
 CKH  H16  H  HCR6  0   0.275   7.0878  -0.3668   1.7381
 CKH  H17  H  HCR6  0   0.285   6.8483   0.3248  -0.6304

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
 CKH  CAL  CAA  aromatic  1.404  0.020  1.404
 CKH  CAL  CAM  aromatic  1.383  0.020  1.383
 CKH  CAA  CAB  aromatic  1.383  0.020  1.383
 CKH  CAM  CAN  aromatic  1.393  0.020  1.393
 CKH  CAB  CAC  aromatic  1.399  0.020  1.399
 CKH  CAN  CAC  aromatic  1.411  0.020  1.411
 CKH  CAN  NAO  aromatic  1.365  0.020  1.365
 CKH  CAC  CAD  aromatic  1.433  0.020  1.433
 CKH  NAO  CAP  aromatic  1.372  0.020  1.372
 CKH  CAD  CAP  aromatic  1.371  0.020  1.371
 CKH  CAD  CAE  single    1.492  0.020  1.492
 CKH  CAP  CAQ  single    1.486  0.020  1.486
 CKH  CAE  CAF  single    1.526  0.020  1.526
 CKH  CAF  NAG  single    1.449  0.020  1.449
 CKH  NAG  CAH  single    1.339  0.020  1.339
 CKH  OAR  CAH  double    1.222  0.020  1.222
 CKH  CAH  CAI  single    1.497  0.020  1.497
 CKH  FAV  CAS  single    1.339  0.020  1.339
 CKH  CAI  CAS  aromatic  1.388  0.020  1.388
 CKH  CAI  CAJ  aromatic  1.394  0.020  1.394
 CKH  CAS  CAT  aromatic  1.381  0.020  1.381
 CKH  CAJ  CAK  aromatic  1.387  0.020  1.387
 CKH  CAT  CAU  aromatic  1.388  0.020  1.388
 CKH  CAK  CAU  aromatic  1.388  0.020  1.388
 CKH  CAQ  H1   single    0.970  0.020  1.090
 CKH  CAQ  H2   single    0.970  0.020  1.090
 CKH  CAQ  H3   single    0.970  0.020  1.090
 CKH  NAO  H4   single    0.860  0.020  1.020
 CKH  CAM  H5   single    0.930  0.020  1.080
 CKH  CAL  H6   single    0.930  0.020  1.080
 CKH  CAA  H7   single    0.930  0.020  1.080
 CKH  CAB  H8   single    0.930  0.020  1.080
 CKH  CAE  H9   single    0.970  0.020  1.090
 CKH  CAE  H10  single    0.970  0.020  1.090
 CKH  CAF  H11  single    0.970  0.020  1.090
 CKH  CAF  H12  single    0.970  0.020  1.090
 CKH  NAG  H13  single    0.860  0.020  1.020
 CKH  CAJ  H14  single    0.930  0.020  1.080
 CKH  CAK  H15  single    0.930  0.020  1.080
 CKH  CAU  H16  single    0.930  0.020  1.080
 CKH  CAT  H17  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
 CKH  H3   CAQ  H2   107.67  3.000
 CKH  H3   CAQ  H1   107.40  3.000
 CKH  H2   CAQ  H1   107.88  3.000
 CKH  H3   CAQ  CAP  111.41  3.000
 CKH  H2   CAQ  CAP  110.81  3.000
 CKH  H1   CAQ  CAP  111.49  3.000
 CKH  CAD  CAP  NAO  109.20  3.000
 CKH  CAD  CAP  CAQ  130.10  3.000
 CKH  NAO  CAP  CAQ  120.69  3.000
 CKH  H4   NAO  CAN  125.33  3.000
 CKH  H4   NAO  CAP  124.69  3.000
 CKH  CAN  NAO  CAP  109.96  3.000
 CKH  CAC  CAN  CAM  122.23  3.000
 CKH  CAC  CAN  NAO  107.11  3.000
 CKH  CAM  CAN  NAO  130.66  3.000
 CKH  H5   CAM  CAL  121.20  3.000
 CKH  H5   CAM  CAN  121.32  3.000
 CKH  CAL  CAM  CAN  117.48  3.000
 CKH  H6   CAL  CAA  119.36  3.000
 CKH  H6   CAL  CAM  119.42  3.000
 CKH  CAA  CAL  CAM  121.23  3.000
 CKH  H7   CAA  CAB  119.70  3.000
 CKH  H7   CAA  CAL  119.27  3.000
 CKH  CAB  CAA  CAL  121.02  3.000
 CKH  H8   CAB  CAC  120.71  3.000
 CKH  H8   CAB  CAA  120.30  3.000
 CKH  CAC  CAB  CAA  118.99  3.000
 CKH  CAD  CAC  CAB  133.85  3.000
 CKH  CAD  CAC  CAN  107.11  3.000
 CKH  CAB  CAC  CAN  119.04  3.000
 CKH  CAE  CAD  CAC  125.63  3.000
 CKH  CAE  CAD  CAP  127.73  3.000
 CKH  CAC  CAD  CAP  106.62  3.000
 CKH  H10  CAE  H9   106.30  3.000
 CKH  H10  CAE  CAF  109.07  3.000
 CKH  H9   CAE  CAF  109.21  3.000
 CKH  H10  CAE  CAD  109.79  3.000
 CKH  H9   CAE  CAD  110.55  3.000
 CKH  CAF  CAE  CAD  111.75  3.000
 CKH  H12  CAF  H11  107.07  3.000
 CKH  H12  CAF  NAG  110.40  3.000
 CKH  H11  CAF  NAG  109.35  3.000
 CKH  H12  CAF  CAE  109.60  3.000
 CKH  H11  CAF  CAE  110.01  3.000
 CKH  NAG  CAF  CAE  110.36  3.000
 CKH  H13  NAG  CAH  118.79  3.000
 CKH  H13  NAG  CAF  118.09  3.000
 CKH  CAH  NAG  CAF  122.76  3.000
 CKH  CAI  CAH  OAR  121.86  3.000
 CKH  CAI  CAH  NAG  114.70  3.000
 CKH  OAR  CAH  NAG  123.43  3.000
 CKH  CAS  CAI  CAJ  117.77  3.000
 CKH  CAJ  CAI  CAH  121.17  3.000
 CKH  CAS  CAI  CAH  121.00  3.000
 CKH  H14  CAJ  CAK  119.57  3.000
 CKH  H14  CAJ  CAI  119.47  3.000
 CKH  CAK  CAJ  CAI  120.95  3.000
 CKH  H15  CAK  CAU  120.27  3.000
 CKH  H15  CAK  CAJ  119.95  3.000
 CKH  CAU  CAK  CAJ  119.78  3.000
 CKH  H16  CAU  CAT  119.41  3.000
 CKH  H16  CAU  CAK  120.26  3.000
 CKH  CAT  CAU  CAK  120.33  3.000
 CKH  H17  CAT  CAS  120.04  3.000
 CKH  H17  CAT  CAU  121.17  3.000
 CKH  CAS  CAT  CAU  118.79  3.000
 CKH  FAV  CAS  CAT  118.39  3.000
 CKH  CAT  CAS  CAI  122.38  3.000
 CKH  FAV  CAS  CAI  119.21  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
 CKH  CONST_01  CAM  CAN  NAO  CAP   180.00   0.0  0
 CKH  CONST_02  CAC  CAN  NAO  CAP     0.00   0.0  0
 CKH  CONST_03  CAB  CAC  CAD  CAP   180.00   0.0  0
 CKH  CONST_04  CAN  CAC  CAD  CAP     0.00   0.0  0
 CKH  CONST_05  CAL  CAM  CAN  NAO   180.00   0.0  0
 CKH  CONST_06  CAB  CAC  CAN  NAO   180.00   0.0  0
 CKH  CONST_07  CAD  CAC  CAN  NAO     0.00   0.0  0
 CKH  CONST_08  CAC  CAD  CAP  NAO     0.00   0.0  0
 CKH  CONST_09  CAA  CAL  CAM  CAN     0.00   0.0  0
 CKH  CONST_10  CAA  CAB  CAC  CAN     0.00   0.0  0
 CKH  CONST_11  CAD  CAP  NAO  CAN     0.00   0.0  0
 CKH  CONST_12  CAB  CAA  CAL  CAM     0.00   0.0  0
 CKH  CONST_13  CAB  CAC  CAN  CAM     0.00   0.0  0
 CKH  CONST_14  CAD  CAC  CAN  CAM   180.00   0.0  0
 CKH  CONST_15  CAC  CAB  CAA  CAL     0.00   0.0  0
 CKH  CONST_16  CAC  CAN  CAM  CAL     0.00   0.0  0
 CKH  CONST_17  CAD  CAC  CAB  CAA   180.00   0.0  0
 CKH  CONST_18  CAU  CAT  CAS  CAI     0.00   0.0  0
 CKH  CONST_19  CAU  CAK  CAJ  CAI     0.00   0.0  0
 CKH  CONST_20  CAT  CAS  CAI  CAJ     0.00   0.0  0
 CKH  CONST_21  CAT  CAU  CAK  CAJ     0.00   0.0  0
 CKH  CONST_22  CAS  CAI  CAJ  CAK     0.00   0.0  0
 CKH  CONST_23  CAS  CAT  CAU  CAK     0.00   0.0  0
 CKH  CONST_24  CAN  NAO  CAP  CAQ   180.00   0.0  0
 CKH  CONST_25  CAC  CAD  CAP  CAQ   180.00   0.0  0
 CKH  CONST_26  CAE  CAD  CAP  NAO   180.00   0.0  0
 CKH  CONST_27  CAE  CAD  CAC  CAN   180.00   0.0  0
 CKH  CONST_28  CAE  CAD  CAC  CAB     0.00   0.0  0
 CKH  CONST_29  CAT  CAS  CAI  CAH   180.00   0.0  0
 CKH  CONST_30  CAK  CAJ  CAI  CAH   180.00   0.0  0
 CKH  CONST_31  FAV  CAS  CAI  CAJ   180.00   0.0  0
 CKH  CONST_32  FAV  CAS  CAT  CAU   180.00   0.0  0
 CKH  CONST_33  H5   CAM  CAN  NAO     0.00   0.0  0
 CKH  CONST_34  H6   CAL  CAM  CAN   180.00   0.0  0
 CKH  CONST_35  H8   CAB  CAC  CAN   180.00   0.0  0
 CKH  CONST_36  H7   CAA  CAL  CAM   180.00   0.0  0
 CKH  CONST_37  H4   NAO  CAN  CAM     0.00   0.0  0
 CKH  CONST_38  H17  CAT  CAS  CAI   180.00   0.0  0
 CKH  CONST_39  H15  CAK  CAJ  CAI   180.00   0.0  0
 CKH  CONST_40  H16  CAU  CAK  CAJ   180.00   0.0  0
 CKH  CONST_41  H14  CAJ  CAK  CAU   180.00   0.0  0
 CKH  CONST_42  CAI  CAH  NAG  CAF   180.00   0.0  0
 CKH  CONST_43  H13  NAG  CAH  CAI     0.00   0.0  0
 CKH  CONST_44  OAR  CAH  NAG  CAF     0.00   0.0  0
 CKH  Var_01    CAF  CAE  CAD  CAP   -97.74  30.0  2
 CKH  Var_02    CAS  CAI  CAH  NAG  -134.17  30.0  2
 CKH  Var_03    H1   CAQ  CAP  NAO    49.76  30.0  2
 CKH  Var_04    NAG  CAF  CAE  CAD  -176.35  30.0  3
 CKH  Var_05    CAH  NAG  CAF  CAE   171.65  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
 CKH  plan-1  CAH  0.020
 CKH  plan-1  CAI  0.020
 CKH  plan-1  CAJ  0.020
 CKH  plan-1  CAK  0.020
 CKH  plan-1  CAU  0.020
 CKH  plan-1  CAT  0.020
 CKH  plan-1  CAS  0.020
 CKH  plan-1  FAV  0.020
 CKH  plan-1  H14  0.020
 CKH  plan-1  H15  0.020
 CKH  plan-1  H16  0.020
 CKH  plan-1  H17  0.020
 CKH  plan-2  CAQ  0.020
 CKH  plan-2  CAP  0.020
 CKH  plan-2  NAO  0.020
 CKH  plan-2  CAN  0.020
 CKH  plan-2  CAM  0.020
 CKH  plan-2  CAL  0.020
 CKH  plan-2  CAA  0.020
 CKH  plan-2  CAB  0.020
 CKH  plan-2  CAC  0.020
 CKH  plan-2  CAD  0.020
 CKH  plan-2  CAE  0.020
 CKH  plan-2  H4   0.020
 CKH  plan-2  H5   0.020
 CKH  plan-2  H6   0.020
 CKH  plan-2  H7   0.020
 CKH  plan-2  H8   0.020
 CKH  plan-3  CAF  0.020
 CKH  plan-3  NAG  0.020
 CKH  plan-3  CAH  0.020
 CKH  plan-3  OAR  0.020
 CKH  plan-3  CAI  0.020
 CKH  plan-3  H13  0.020

