# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 04:43:50 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(cc6)C(F)(F)F
#
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
 26N  26N  Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide  ligand  76  46  .  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_26N
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
 26N  C     C  CR16  0  -0.419   -8.5662  -2.8591  -1.4307
 26N  F     F  F     0  -0.320   11.8171  -0.4101   0.8212
 26N  N     N  N     0  -0.417   -9.1824  -5.1500  -1.1226
 26N  O     O  O     0  -0.479   -3.4631  -1.1727  -1.6259
 26N  C1    C  CR16  0  -0.062   -9.3826  -3.9491  -1.6577
 26N  F1    F  F     0  -0.314   11.6582   1.7308   0.8163
 26N  C2    C  CR16  0  -0.069   -8.1268  -5.2754  -0.3285
 26N  F2    F  F     0  -0.309   11.8797   0.6611  -1.0409
 26N  N2    N  NH1   0  -0.641   -3.5846  -0.3108   0.4423
 26N  C3    C  CR16  0  -0.377   -7.2363  -4.2567  -0.0265
 26N  F3    F  F     0  -0.299   -1.0406  -2.5722  -1.7370
 26N  N3    N  NT    0  -0.523    2.7746  -0.1000  -0.3836
 26N  C4    C  CR6   0   0.469   -7.4582  -3.0009  -0.5920
 26N  N4    N  NT    0  -0.522    5.6161   0.0694  -0.1435
 26N  C5    C  C     0   0.558   -5.5383  -1.7583   0.3670
 26N  N5    N  NR15  0  -0.687   -3.8978   3.5101   2.5907
 26N  C6    C  CH1   0  -0.198   -5.0178  -0.3246   0.4580
 26N  C8    C  CR6   0  -0.301   -1.4231  -0.5822  -0.5402
 26N  C9    C  CR16  0  -0.249   -0.8253   0.5002   0.1130
 26N  C10   C  CR16  0  -0.346    0.5403   0.6631   0.1752
 26N  C11   C  CR6   0   0.422    1.4096  -0.2740  -0.4168
 26N  C12   C  CH2   0  -0.312    3.6338  -1.0703  -1.0290
 26N  C13   C  CH2   0  -0.310    5.0045  -0.4891  -1.3300
 26N  C14   C  CR6   0   0.399    6.9863   0.2407  -0.1021
 26N  C15   C  CR16  0  -0.331    7.6160   0.7547   1.0468
 26N  C16   C  CR16  0  -0.257    8.9865   0.8878   1.1161
 26N  C17   C  CR6   0  -0.240    9.7971   0.5193   0.0449
 26N  C18   C  CT    0   1.049   11.2774   0.6274   0.1547
 26N  C19   C  CR16  0  -0.264    9.1930   0.0114  -1.0960
 26N  C20   C  CR16  0  -0.354    7.8171  -0.1181  -1.1753
 26N  C21   C  CH2   0  -0.311    4.7533   1.0554   0.4851
 26N  C22   C  CH2   0  -0.308    3.3950   0.4669   0.8031
 26N  C23   C  CR16  0  -0.539    0.8214  -1.3713  -1.0642
 26N  C24   C  CR6   0   0.588   -0.5504  -1.4889  -1.1241
 26N  C25   C  CH2   0  -0.582   -5.5303   0.3127   1.7619
 26N  C26   C  CR5   0   0.019   -5.0619   1.7184   1.9189
 26N  C27   C  CR15  0  -0.087   -4.0954   2.1717   2.7732
 26N  C28   C  CR56  0   0.356   -4.7320   3.9609   1.6101
 26N  C29   C  CR56  0   0.035   -5.4874   2.8559   1.1588
 26N  C30   C  CR16  0  -0.377   -6.4379   3.0473   0.1493
 26N  C31   C  CR16  0  -0.267   -6.6049   4.3115  -0.3810
 26N  C32   C  CR16  0  -0.283   -5.8385   5.3959   0.0784
 26N  C33   C  CR16  0  -0.303   -4.8968   5.2386   1.0772
 26N  H     H  HCR6  0   0.285   -8.7910  -1.9093  -1.9000
 26N  H1    H  HCR6  0   0.268  -10.2442  -3.8420  -2.3069
 26N  HN1   H  HNH1  0   0.420   -6.9675  -1.0536  -0.8769
 26N  H2    H  HCR6  0   0.266   -7.9638  -6.2550   0.1076
 26N  HN2   H  HNH1  0   0.405   -3.0965  -0.0907   1.2954
 26N  H3    H  HCR6  0   0.291   -6.4059  -4.4558   0.6292
 26N  HN5   H  HNR5  0   0.410   -3.2424   4.0712   3.1081
 26N  H6    H  HCH1  0   0.284   -5.3939   0.2582  -0.3891
 26N  H9    H  HCR6  0   0.265   -1.4471   1.2667   0.5593
 26N  H10   H  HCR6  0   0.275    0.9247   1.5483   0.6594
 26N  H12   H  HCH2  0   0.235    3.7411  -1.9761  -0.4163
 26N  H12A  H  HCH2  0   0.268    3.2077  -1.3673  -1.9859
 26N  H13   H  HCH2  0   0.232    4.9163   0.2628  -2.1268
 26N  H13A  H  HCH2  0   0.267    5.6098  -1.3084  -1.7139
 26N  H15   H  HCR6  0   0.273    7.0397   1.0374   1.9158
 26N  H16   H  HCR6  0   0.270    9.4163   1.2823   2.0279
 26N  H19   H  HCR6  0   0.268    9.7817  -0.2804  -1.9557
 26N  H20   H  HCR6  0   0.276    7.4054  -0.4935  -2.1000
 26N  H21   H  HCH2  0   0.269    5.1799   1.4038   1.4213
 26N  H21A  H  HCH2  0   0.236    4.6349   1.9310  -0.1678
 26N  H22   H  HCH2  0   0.270    2.7824   1.2625   1.2173
 26N  H22A  H  HCH2  0   0.237    3.5047  -0.3038   1.5777
 26N  H23   H  HCR6  0   0.291    1.4103  -2.1593  -1.5106
 26N  H25   H  HCH2  0   0.275   -6.6223   0.2658   1.7564
 26N  H25A  H  HCH2  0   0.275   -5.1966  -0.2922   2.6089
 26N  H27   H  HCR5  0   0.289   -3.5294   1.6283   3.5146
 26N  H30   H  HCR6  0   0.237   -7.0402   2.2209  -0.2095
 26N  H31   H  HCR6  0   0.248   -7.3358   4.4721  -1.1629
 26N  H32   H  HCR6  0   0.250   -5.9895   6.3746  -0.3586
 26N  H33   H  HCR6  0   0.260   -4.3090   6.0765   1.4301
 26N  N1    N  NH1   0  -0.741   -6.6668  -1.8809  -0.3826
 26N  C7    C  C     0   0.554   -2.8961  -0.7286  -0.6380
 26N  O1    O  O     0  -0.444   -5.0073  -2.6681   0.9666

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
 26N  C    C1    aromatic  1.381  0.020  1.381
 26N  C    C4    aromatic  1.397  0.020  1.397
 26N  F    C18   single    1.346  0.020  1.346
 26N  N    C1    aromatic  1.330  0.020  1.330
 26N  N    C2    aromatic  1.327  0.020  1.327
 26N  O    C7    double    1.223  0.020  1.223
 26N  F1   C18   single    1.342  0.020  1.342
 26N  N1   C4    single    1.387  0.020  1.387
 26N  N1   C5    single    1.360  0.020  1.360
 26N  O1   C5    double    1.212  0.020  1.212
 26N  C2   C3    aromatic  1.386  0.020  1.386
 26N  F2   C18   single    1.339  0.020  1.339
 26N  N2   C6    single    1.433  0.020  1.433
 26N  N2   C7    single    1.347  0.020  1.347
 26N  C3   C4    aromatic  1.395  0.020  1.395
 26N  F3   C24   single    1.338  0.020  1.338
 26N  N3   C11   single    1.377  0.020  1.377
 26N  N3   C12   single    1.448  0.020  1.448
 26N  N3   C22   single    1.454  0.020  1.454
 26N  N4   C13   single    1.447  0.020  1.447
 26N  N4   C14   single    1.381  0.020  1.381
 26N  N4   C21   single    1.453  0.020  1.453
 26N  C5   C6    single    1.528  0.020  1.528
 26N  N5   C27   aromatic  1.365  0.020  1.365
 26N  N5   C28   aromatic  1.364  0.020  1.364
 26N  C6   C25   single    1.539  0.020  1.539
 26N  C7   C8    single    1.484  0.020  1.484
 26N  C8   C9    aromatic  1.398  0.020  1.398
 26N  C8   C24   aromatic  1.387  0.020  1.387
 26N  C9   C10   aromatic  1.377  0.020  1.377
 26N  C10  C11   aromatic  1.409  0.020  1.409
 26N  C11  C23   aromatic  1.403  0.020  1.403
 26N  C12  C13   single    1.519  0.020  1.519
 26N  C14  C15   aromatic  1.407  0.020  1.407
 26N  C14  C20   aromatic  1.404  0.020  1.404
 26N  C15  C16   aromatic  1.379  0.020  1.379
 26N  C16  C17   aromatic  1.393  0.020  1.393
 26N  C17  C18   single    1.488  0.020  1.488
 26N  C17  C19   aromatic  1.387  0.020  1.387
 26N  C19  C20   aromatic  1.384  0.020  1.384
 26N  C21  C22   single    1.514  0.020  1.514
 26N  C23  C24   aromatic  1.378  0.020  1.378
 26N  C25  C26   single    1.490  0.020  1.490
 26N  C26  C27   aromatic  1.367  0.020  1.367
 26N  C26  C29   aromatic  1.433  0.020  1.433
 26N  C28  C29   aromatic  1.412  0.020  1.412
 26N  C28  C33   aromatic  1.394  0.020  1.394
 26N  C29  C30   aromatic  1.400  0.020  1.400
 26N  C30  C31   aromatic  1.381  0.020  1.381
 26N  C31  C32   aromatic  1.405  0.020  1.405
 26N  C32  C33   aromatic  1.382  0.020  1.382
 26N  C    H     single    0.930  0.020  1.080
 26N  C1   H1    single    0.930  0.020  1.080
 26N  N1   HN1   single    0.860  0.020  1.020
 26N  C2   H2    single    0.930  0.020  1.080
 26N  N2   HN2   single    0.860  0.020  1.020
 26N  C3   H3    single    0.930  0.020  1.080
 26N  N5   HN5   single    0.860  0.020  1.020
 26N  C6   H6    single    0.970  0.020  1.090
 26N  C9   H9    single    0.930  0.020  1.080
 26N  C10  H10   single    0.930  0.020  1.080
 26N  C12  H12   single    0.970  0.020  1.090
 26N  C12  H12A  single    0.970  0.020  1.090
 26N  C13  H13   single    0.970  0.020  1.090
 26N  C13  H13A  single    0.970  0.020  1.090
 26N  C15  H15   single    0.930  0.020  1.080
 26N  C16  H16   single    0.930  0.020  1.080
 26N  C19  H19   single    0.930  0.020  1.080
 26N  C20  H20   single    0.930  0.020  1.080
 26N  C21  H21   single    0.970  0.020  1.090
 26N  C21  H21A  single    0.970  0.020  1.090
 26N  C22  H22   single    0.970  0.020  1.090
 26N  C22  H22A  single    0.970  0.020  1.090
 26N  C23  H23   single    0.930  0.020  1.080
 26N  C25  H25   single    0.970  0.020  1.090
 26N  C25  H25A  single    0.970  0.020  1.090
 26N  C27  H27   single    0.930  0.020  1.080
 26N  C30  H30   single    0.930  0.020  1.080
 26N  C31  H31   single    0.930  0.020  1.080
 26N  C32  H32   single    0.930  0.020  1.080
 26N  C33  H33   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
 26N  H     C    C4   120.93  3.000
 26N  H     C    C1   119.89  3.000
 26N  C4    C    C1   119.18  3.000
 26N  C2    N    C1   116.48  3.000
 26N  H1    C1   N    116.73  3.000
 26N  H1    C1   C    119.37  3.000
 26N  N     C1   C    123.90  3.000
 26N  H2    C2   C3   118.66  3.000
 26N  H2    C2   N    116.46  3.000
 26N  C3    C2   N    124.88  3.000
 26N  HN2   N2   C7   119.95  3.000
 26N  HN2   N2   C6   118.51  3.000
 26N  C7    N2   C6   121.11  3.000
 26N  H3    C3   C4   122.41  3.000
 26N  H3    C3   C2   119.49  3.000
 26N  C4    C3   C2   118.10  3.000
 26N  C22   N3   C12  111.83  3.000
 26N  C22   N3   C11  119.47  3.000
 26N  C12   N3   C11  119.54  3.000
 26N  C3    C4   N1   125.09  3.000
 26N  C3    C4   C    117.45  3.000
 26N  N1    C4   C    117.46  3.000
 26N  C21   N4   C14  119.46  3.000
 26N  C21   N4   C13  111.44  3.000
 26N  C14   N4   C13  119.45  3.000
 26N  C6    C5   O1   121.71  3.000
 26N  C6    C5   N1   113.58  3.000
 26N  O1    C5   N1   124.64  3.000
 26N  HN5   N5   C28  125.72  3.000
 26N  HN5   N5   C27  124.91  3.000
 26N  C28   N5   C27  109.36  3.000
 26N  H6    C6   C25  108.70  3.000
 26N  H6    C6   C5   109.66  3.000
 26N  C25   C6   C5   109.00  3.000
 26N  H6    C6   N2   109.26  3.000
 26N  C25   C6   N2   109.77  3.000
 26N  C5    C6   N2   110.43  3.000
 26N  C24   C8   C9   115.70  3.000
 26N  C24   C8   C7   122.17  3.000
 26N  C9    C8   C7   122.11  3.000
 26N  H9    C9   C10  117.84  3.000
 26N  H9    C9   C8   119.66  3.000
 26N  C10   C9   C8   122.46  3.000
 26N  H10   C10  C11  120.94  3.000
 26N  H10   C10  C9   118.06  3.000
 26N  C11   C10  C9   120.96  3.000
 26N  C23   C11  C10  117.09  3.000
 26N  C23   C11  N3   121.71  3.000
 26N  C10   C11  N3   121.18  3.000
 26N  H12A  C12  H12  107.66  3.000
 26N  H12A  C12  C13  106.46  3.000
 26N  H12   C12  C13  109.74  3.000
 26N  H12A  C12  N3   110.03  3.000
 26N  H12   C12  N3   111.21  3.000
 26N  C13   C12  N3   111.56  3.000
 26N  H13A  C13  H13  107.69  3.000
 26N  H13A  C13  C12  106.48  3.000
 26N  H13   C13  C12  109.45  3.000
 26N  H13A  C13  N4   110.16  3.000
 26N  H13   C13  N4   111.37  3.000
 26N  C12   C13  N4   111.51  3.000
 26N  C20   C14  C15  116.91  3.000
 26N  C20   C14  N4   122.17  3.000
 26N  C15   C14  N4   120.90  3.000
 26N  H15   C15  C16  117.68  3.000
 26N  H15   C15  C14  120.90  3.000
 26N  C16   C15  C14  121.40  3.000
 26N  H16   C16  C17  120.87  3.000
 26N  H16   C16  C15  118.18  3.000
 26N  C17   C16  C15  120.95  3.000
 26N  C19   C17  C18  121.36  3.000
 26N  C19   C17  C16  118.42  3.000
 26N  C18   C17  C16  120.19  3.000
 26N  C17   C18  F2   112.54  3.000
 26N  C17   C18  F1   112.23  3.000
 26N  F2    C18  F1   106.97  3.000
 26N  C17   C18  F    112.29  3.000
 26N  F2    C18  F    106.33  3.000
 26N  F1    C18  F    106.02  3.000
 26N  H19   C19  C20  118.04  3.000
 26N  H19   C19  C17  121.01  3.000
 26N  C20   C19  C17  120.94  3.000
 26N  H20   C20  C19  117.42  3.000
 26N  H20   C20  C14  121.20  3.000
 26N  C19   C20  C14  121.37  3.000
 26N  H21A  C21  H21  107.39  3.000
 26N  H21A  C21  C22  109.75  3.000
 26N  H21   C21  C22  107.22  3.000
 26N  H21A  C21  N4   110.35  3.000
 26N  H21   C21  N4   110.93  3.000
 26N  C22   C21  N4   111.09  3.000
 26N  H22A  C22  H22  107.54  3.000
 26N  H22A  C22  C21  109.35  3.000
 26N  H22   C22  C21  107.54  3.000
 26N  H22A  C22  N3   110.16  3.000
 26N  H22   C22  N3   110.86  3.000
 26N  C21   C22  N3   111.27  3.000
 26N  H23   C23  C24  117.54  3.000
 26N  H23   C23  C11  122.17  3.000
 26N  C24   C23  C11  120.27  3.000
 26N  C23   C24  C8   123.51  3.000
 26N  C23   C24  F3   116.99  3.000
 26N  C8    C24  F3   119.45  3.000
 26N  H25A  C25  H25  106.57  3.000
 26N  H25A  C25  C26  110.15  3.000
 26N  H25   C25  C26  110.80  3.000
 26N  H25A  C25  C6   109.01  3.000
 26N  H25   C25  C6   108.10  3.000
 26N  C26   C25  C6   112.04  3.000
 26N  C29   C26  C27  106.16  3.000
 26N  C29   C26  C25  126.85  3.000
 26N  C27   C26  C25  126.93  3.000
 26N  H27   C27  C26  129.27  3.000
 26N  H27   C27  N5   120.62  3.000
 26N  C26   C27  N5   110.11  3.000
 26N  C33   C28  C29  122.11  3.000
 26N  C33   C28  N5   130.54  3.000
 26N  C29   C28  N5   107.35  3.000
 26N  C30   C29  C28  119.12  3.000
 26N  C30   C29  C26  133.86  3.000
 26N  C28   C29  C26  107.02  3.000
 26N  H30   C30  C31  120.25  3.000
 26N  H30   C30  C29  120.79  3.000
 26N  C31   C30  C29  118.96  3.000
 26N  H31   C31  C32  119.34  3.000
 26N  H31   C31  C30  119.66  3.000
 26N  C32   C31  C30  121.00  3.000
 26N  H32   C32  C33  119.33  3.000
 26N  H32   C32  C31  119.33  3.000
 26N  C33   C32  C31  121.34  3.000
 26N  H33   C33  C32  121.17  3.000
 26N  H33   C33  C28  121.36  3.000
 26N  C32   C33  C28  117.47  3.000
 26N  HN1   N1   C5   116.30  3.000
 26N  HN1   N1   C4   114.69  3.000
 26N  C5    N1   C4   128.99  3.000
 26N  C8    C7   N2   115.08  3.000
 26N  C8    C7   O    123.34  3.000
 26N  N2    C7   O    121.57  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
 26N  CONST_01  C2   N    C1   C       0.00   0.0  0
 26N  CONST_02  C2   C3   C4   C       0.00   0.0  0
 26N  CONST_03  C4   C    C1   N       0.00   0.0  0
 26N  CONST_04  C4   C3   C2   N       0.00   0.0  0
 26N  CONST_05  C3   C4   C    C1      0.00   0.0  0
 26N  CONST_06  C3   C2   N    C1      0.00   0.0  0
 26N  CONST_07  C29  C26  C27  N5      0.00   0.0  0
 26N  CONST_08  C26  C29  C28  N5      0.00   0.0  0
 26N  CONST_09  C30  C29  C28  N5    180.00   0.0  0
 26N  CONST_10  C32  C33  C28  N5    180.00   0.0  0
 26N  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 26N  CONST_12  C11  C23  C24  C8      0.00   0.0  0
 26N  CONST_13  C23  C24  C8   C9      0.00   0.0  0
 26N  CONST_14  C23  C11  C10  C9      0.00   0.0  0
 26N  CONST_15  C24  C8   C9   C10     0.00   0.0  0
 26N  CONST_16  C24  C23  C11  C10     0.00   0.0  0
 26N  CONST_17  C17  C16  C15  C14     0.00   0.0  0
 26N  CONST_18  C17  C19  C20  C14     0.00   0.0  0
 26N  CONST_19  C19  C20  C14  C15     0.00   0.0  0
 26N  CONST_20  C19  C17  C16  C15     0.00   0.0  0
 26N  CONST_21  C20  C14  C15  C16     0.00   0.0  0
 26N  CONST_22  C20  C19  C17  C16     0.00   0.0  0
 26N  CONST_23  C28  N5   C27  C26     0.00   0.0  0
 26N  CONST_24  C33  C28  C29  C26   180.00   0.0  0
 26N  CONST_25  C31  C30  C29  C26   180.00   0.0  0
 26N  CONST_26  C29  C28  N5   C27     0.00   0.0  0
 26N  CONST_27  C33  C28  N5   C27   180.00   0.0  0
 26N  CONST_28  C28  C29  C26  C27     0.00   0.0  0
 26N  CONST_29  C30  C29  C26  C27   180.00   0.0  0
 26N  CONST_30  C31  C30  C29  C28     0.00   0.0  0
 26N  CONST_31  C31  C32  C33  C28     0.00   0.0  0
 26N  CONST_32  C32  C33  C28  C29     0.00   0.0  0
 26N  CONST_33  C32  C31  C30  C29     0.00   0.0  0
 26N  CONST_34  C33  C28  C29  C30     0.00   0.0  0
 26N  CONST_35  C33  C32  C31  C30     0.00   0.0  0
 26N  CONST_36  C9   C10  C11  N3    180.00   0.0  0
 26N  CONST_37  C24  C23  C11  N3    180.00   0.0  0
 26N  CONST_38  C16  C15  C14  N4    180.00   0.0  0
 26N  CONST_39  C19  C20  C14  N4    180.00   0.0  0
 26N  CONST_40  N1   C4   C    C1    180.00   0.0  0
 26N  CONST_41  C2   C3   C4   N1    180.00   0.0  0
 26N  CONST_42  C9   C8   C24  F3    180.00   0.0  0
 26N  CONST_43  C11  C23  C24  F3    180.00   0.0  0
 26N  CONST_44  C25  C26  C27  N5    180.00   0.0  0
 26N  CONST_45  C10  C9   C8   C7    180.00   0.0  0
 26N  CONST_46  C23  C24  C8   C7    180.00   0.0  0
 26N  CONST_47  C18  C17  C16  C15   180.00   0.0  0
 26N  CONST_48  C20  C19  C17  C18   180.00   0.0  0
 26N  CONST_49  C28  C29  C26  C25   180.00   0.0  0
 26N  CONST_50  C30  C29  C26  C25     0.00   0.0  0
 26N  CONST_51  H3   C3   C4   C     180.00   0.0  0
 26N  CONST_52  H    C    C1   N     180.00   0.0  0
 26N  CONST_53  H2   C2   N    C1    180.00   0.0  0
 26N  CONST_54  H1   C1   N    C2    180.00   0.0  0
 26N  CONST_55  H10  C10  C11  N3      0.00   0.0  0
 26N  CONST_56  H23  C23  C11  N3      0.00   0.0  0
 26N  CONST_57  H15  C15  C14  N4      0.00   0.0  0
 26N  CONST_58  H20  C20  C14  N4      0.00   0.0  0
 26N  CONST_59  H33  C33  C28  N5      0.00   0.0  0
 26N  CONST_60  H9   C9   C10  C11   180.00   0.0  0
 26N  CONST_61  H16  C16  C15  C14   180.00   0.0  0
 26N  CONST_62  H19  C19  C20  C14   180.00   0.0  0
 26N  CONST_63  HN5  N5   C27  C26   180.00   0.0  0
 26N  CONST_64  H30  C30  C29  C26     0.00   0.0  0
 26N  CONST_65  H27  C27  N5   C28   180.00   0.0  0
 26N  CONST_66  H32  C32  C33  C28   180.00   0.0  0
 26N  CONST_67  H31  C31  C30  C29   180.00   0.0  0
 26N  CONST_68  C5   N1   C4   C     180.00   0.0  0
 26N  CONST_69  C5   N1   C4   C3      0.00   0.0  0
 26N  CONST_70  HN1  N1   C4   C       0.00   0.0  0
 26N  CONST_71  C4   N1   C5   O1      0.00   0.0  0
 26N  CONST_72  C6   C5   N1   C4    180.00   0.0  0
 26N  CONST_73  C8   C7   N2   C6    180.00   0.0  0
 26N  CONST_74  HN2  N2   C7   C8      0.00   0.0  0
 26N  CONST_75  C6   N2   C7   O       0.00   0.0  0
 26N  Var_01    N4   C13  C12  N3     54.04  30.0  1
 26N  Var_02    N4   C21  C22  N3    -55.32  30.0  1
 26N  Var_03    C12  N3   C11  C10  -178.65  30.0  3
 26N  Var_04    C13  C12  N3   C11   159.39  30.0  1
 26N  Var_05    C21  C22  N3   C11  -158.58  30.0  1
 26N  Var_06    C14  N4   C13  C12   158.99  30.0  1
 26N  Var_07    C15  C14  N4   C13  -178.65  30.0  2
 26N  Var_08    C22  C21  N4   C13    55.77  30.0  1
 26N  Var_09    C16  C17  C18  F      80.33  30.0  2
 26N  Var_10    C9   C8   C7   O     142.94  30.0  2
 26N  Var_11    C27  C26  C25  C6   -106.13  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 26N  chir_01  C6  N2  C5  C25  negativ

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
 26N  plan-1  C    0.020
 26N  plan-1  N    0.020
 26N  plan-1  C1   0.020
 26N  plan-1  C2   0.020
 26N  plan-1  C3   0.020
 26N  plan-1  C4   0.020
 26N  plan-1  H    0.020
 26N  plan-1  H1   0.020
 26N  plan-1  H2   0.020
 26N  plan-1  H3   0.020
 26N  plan-1  N1   0.020
 26N  plan-2  F3   0.020
 26N  plan-2  N3   0.020
 26N  plan-2  C8   0.020
 26N  plan-2  C9   0.020
 26N  plan-2  C10  0.020
 26N  plan-2  C11  0.020
 26N  plan-2  C23  0.020
 26N  plan-2  C24  0.020
 26N  plan-2  H9   0.020
 26N  plan-2  H10  0.020
 26N  plan-2  H23  0.020
 26N  plan-2  C7   0.020
 26N  plan-3  N4   0.020
 26N  plan-3  C14  0.020
 26N  plan-3  C15  0.020
 26N  plan-3  C16  0.020
 26N  plan-3  C17  0.020
 26N  plan-3  C18  0.020
 26N  plan-3  C19  0.020
 26N  plan-3  C20  0.020
 26N  plan-3  H15  0.020
 26N  plan-3  H16  0.020
 26N  plan-3  H19  0.020
 26N  plan-3  H20  0.020
 26N  plan-4  N5   0.020
 26N  plan-4  C25  0.020
 26N  plan-4  C26  0.020
 26N  plan-4  C27  0.020
 26N  plan-4  C28  0.020
 26N  plan-4  C29  0.020
 26N  plan-4  C30  0.020
 26N  plan-4  C31  0.020
 26N  plan-4  C32  0.020
 26N  plan-4  C33  0.020
 26N  plan-4  HN5  0.020
 26N  plan-4  H27  0.020
 26N  plan-4  H30  0.020
 26N  plan-4  H31  0.020
 26N  plan-4  H32  0.020
 26N  plan-4  H33  0.020
 26N  plan-5  O    0.020
 26N  plan-5  N2   0.020
 26N  plan-5  C6   0.020
 26N  plan-5  C8   0.020
 26N  plan-5  HN2  0.020
 26N  plan-5  C7   0.020
 26N  plan-6  C4   0.020
 26N  plan-6  C5   0.020
 26N  plan-6  C6   0.020
 26N  plan-6  HN1  0.020
 26N  plan-6  N1   0.020
 26N  plan-6  O1   0.020

