# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 05:37:25 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc36)C(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
 YX4  YX4  2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol  ligand  69  39  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YX4
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
 YX4  C16  C  CR5   0   0.084  17.0046  84.8521  42.1127
 YX4  C15  C  CT    0   0.187   9.4107  77.9862  39.5224
 YX4  C20  C  CH3   0  -0.538  15.0412  87.0435  40.0784
 YX4  C21  C  CH2   0  -0.175  14.8262  80.9563  36.1608
 YX4  C23  C  CH2   0  -0.179  16.6811  79.5975  36.5542
 YX4  C24  C  CH2   0  -0.445  16.1935  79.2046  37.9394
 YX4  C11  C  CR6   0  -0.029  14.6886  84.1646  41.2077
 YX4  C12  C  CR16  0  -0.134  13.3792  84.6189  41.4390
 YX4  C27  C  CH1   0  -0.193  14.7205  79.8715  39.8741
 YX4  C1   C  CR56  0  -0.004  11.5361  81.5886  40.6441
 YX4  C2   C  CR56  0   0.231  12.2683  80.4478  40.2699
 YX4  N3   N  NR5   0  -0.647  13.6225  80.7330  40.3015
 YX4  C4   C  CR56  0   0.333  13.7708  82.0497  40.6714
 YX4  C5   C  CR56  0   0.140  12.5022  82.6139  40.9060
 YX4  C6   C  CR16  0  -0.321  10.1474  81.5656  40.6784
 YX4  C7   C  CR16  0  -0.331   9.4932  80.4046  40.3273
 YX4  C8   C  CR6   0  -0.128  10.1871  79.2428  39.9463
 YX4  C9   C  CR6   0   0.525  11.5705  79.2895  39.9339
 YX4  C10  C  CR16  0  -0.257  14.8973  82.8467  40.8128
 YX4  N13  N  N     0  -0.397  12.3043  83.8689  41.2861
 YX4  C14  C  CR5   0   0.330  15.8339  85.0459  41.4094
 YX4  N17  N  N     0  -0.313  17.7364  85.9793  42.0063
 YX4  N18  N  N     0  -0.101  17.0995  86.8391  41.2864
 YX4  N19  N  NR5   0  -0.320  15.9546  86.2997  40.9177
 YX4  O22  O  O2    0  -0.477  15.6164  79.8934  35.6799
 YX4  C25  C  CH1   0  -0.249  15.3170  80.3102  38.5306
 YX4  C26  C  CH2   0  -0.454  14.2195  80.6552  37.5221
 YX4  C28  C  CR6   0   0.082  15.7228  79.7438  41.0074
 YX4  C29  C  CR6   0   0.518  15.3467  79.1465  42.2056
 YX4  C30  C  CR16  0  -0.301  16.2337  79.0227  43.2522
 YX4  C31  C  CR16  0  -0.304  17.5169  79.5117  43.0633
 YX4  C32  C  CR16  0  -0.086  17.8287  80.0936  41.8453
 YX4  N33  N  N     0  -0.410  16.9535  80.2068  40.8547
 YX4  F34  F  F     0  -0.313  12.2692  78.1975  39.5625
 YX4  C35  C  CH3   0  -0.684   9.7805  76.7742  40.3819
 YX4  O36  O  OH1   0  -0.655   8.0209  78.2174  39.6357
 YX4  F37  F  F     0  -0.298  14.0986  78.6825  42.3409
 YX4  C38  C  CH3   0  -0.654   9.6487  77.7057  38.0391
 YX4  C39  C  CH3   0  -0.757  17.4574  83.6605  42.8775
 YX4  H48  H  HCH3  0   0.282  15.6056  87.8143  39.5626
 YX4  H47  H  HCH3  0   0.271  14.5906  86.3797  39.3449
 YX4  H49  H  HCH3  0   0.270  14.2570  87.5099  40.6710
 YX4  H51  H  HCH2  0   0.194  15.4234  81.8789  36.2246
 YX4  H50  H  HCH2  0   0.235  14.0400  81.1290  35.4238
 YX4  H53  H  HCH2  0   0.234  17.2487  78.7821  36.1025
 YX4  H52  H  HCH2  0   0.195  17.3567  80.4622  36.6401
 YX4  H55  H  HCH2  0   0.227  15.6178  78.2745  37.8773
 YX4  H54  H  HCH2  0   0.248  17.0586  79.0064  38.5732
 YX4  H46  H  HCR6  0   0.264  13.2122  85.6353  41.7778
 YX4  H59  H  HCH1  0   0.304  14.2953  78.8831  39.7153
 YX4  H43  H  HCR6  0   0.252   9.5907  82.4482  40.9643
 YX4  H44  H  HCR6  0   0.257   8.4137  80.3918  40.3318
 YX4  H45  H  HCR6  0   0.287  15.8984  82.4888  40.6167
 YX4  H56  H  HCH1  0   0.242  15.9424  81.1984  38.6711
 YX4  H58  H  HCH2  0   0.246  13.6485  81.5303  37.8409
 YX4  H57  H  HCH2  0   0.229  13.5139  79.8224  37.4288
 YX4  H60  H  HCR6  0   0.299  15.9313  78.5563  44.1809
 YX4  H61  H  HCR6  0   0.285  18.2583  79.4411  43.8470
 YX4  H62  H  HCR6  0   0.272  18.8212  80.4870  41.6611
 YX4  H63  H  HCH3  0   0.236   9.6219  76.9853  41.4420
 YX4  H64  H  HCH3  0   0.240   9.1460  75.9307  40.1054
 YX4  H65  H  HCH3  0   0.239  10.8137  76.4624  40.2560
 YX4  H66  H  HOH1  0   0.449   7.7692  78.1712  40.5651
 YX4  H67  H  HCH3  0   0.237   9.0710  76.8334  37.7291
 YX4  H68  H  HCH3  0   0.237   9.3391  78.5557  37.4295
 YX4  H69  H  HCH3  0   0.235  10.6956  77.5020  37.8284
 YX4  H42  H  HCH3  0   0.258  18.0840  83.9578  43.7172
 YX4  H41  H  HCH3  0   0.247  16.6117  83.0946  43.2669
 YX4  H40  H  HCH3  0   0.255  18.0431  82.9828  42.2545

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
 YX4  O22  C21  single    1.409  0.020  1.409
 YX4  O22  C23  single    1.409  0.020  1.409
 YX4  C21  C26  single    1.520  0.020  1.520
 YX4  C23  C24  single    1.520  0.020  1.520
 YX4  C26  C25  single    1.530  0.020  1.530
 YX4  C24  C25  single    1.530  0.020  1.530
 YX4  C25  C27  single    1.534  0.020  1.534
 YX4  C38  C15  single    1.528  0.020  1.528
 YX4  C27  N3   single    1.460  0.020  1.460
 YX4  C27  C28  single    1.518  0.020  1.518
 YX4  F34  C9   single    1.349  0.020  1.349
 YX4  C15  C8   single    1.537  0.020  1.537
 YX4  C15  O36  single    1.414  0.020  1.414
 YX4  C15  C35  single    1.531  0.020  1.531
 YX4  C9   C8   aromatic  1.384  0.020  1.384
 YX4  C9   C2   aromatic  1.393  0.020  1.393
 YX4  C8   C7   aromatic  1.406  0.020  1.406
 YX4  N3   C2   aromatic  1.384  0.020  1.384
 YX4  N3   C4   aromatic  1.376  0.020  1.376
 YX4  C2   C1   aromatic  1.406  0.020  1.406
 YX4  C20  N19  single    1.446  0.020  1.446
 YX4  C7   C6   aromatic  1.378  0.020  1.378
 YX4  C4   C5   aromatic  1.408  0.020  1.408
 YX4  C4   C10  aromatic  1.387  0.020  1.387
 YX4  C1   C6   aromatic  1.389  0.020  1.389
 YX4  C1   C5   aromatic  1.433  0.020  1.433
 YX4  C5   N13  aromatic  1.326  0.020  1.326
 YX4  C10  C11  aromatic  1.392  0.020  1.392
 YX4  C28  N33  aromatic  1.324  0.020  1.324
 YX4  C28  C29  aromatic  1.391  0.020  1.391
 YX4  N13  C12  aromatic  1.320  0.020  1.320
 YX4  C11  C12  aromatic  1.405  0.020  1.405
 YX4  C11  C14  single    1.459  0.020  1.459
 YX4  N19  C14  aromatic  1.352  0.020  1.352
 YX4  N19  N18  aromatic  1.318  0.020  1.318
 YX4  N33  C32  aromatic  1.327  0.020  1.327
 YX4  F37  C29  single    1.338  0.020  1.338
 YX4  C14  C16  aromatic  1.379  0.020  1.379
 YX4  N18  N17  aromatic  1.290  0.020  1.290
 YX4  C29  C30  aromatic  1.377  0.020  1.377
 YX4  C16  N17  aromatic  1.348  0.020  1.348
 YX4  C16  C39  single    1.487  0.020  1.487
 YX4  C32  C31  aromatic  1.385  0.020  1.385
 YX4  C30  C31  aromatic  1.386  0.020  1.386
 YX4  C20  H48  single    0.970  0.020  1.090
 YX4  C20  H47  single    0.970  0.020  1.090
 YX4  C20  H49  single    0.970  0.020  1.090
 YX4  C21  H51  single    0.970  0.020  1.090
 YX4  C21  H50  single    0.970  0.020  1.090
 YX4  C23  H53  single    0.970  0.020  1.090
 YX4  C23  H52  single    0.970  0.020  1.090
 YX4  C24  H55  single    0.970  0.020  1.090
 YX4  C24  H54  single    0.970  0.020  1.090
 YX4  C12  H46  single    0.930  0.020  1.080
 YX4  C27  H59  single    0.970  0.020  1.090
 YX4  C6   H43  single    0.930  0.020  1.080
 YX4  C7   H44  single    0.930  0.020  1.080
 YX4  C10  H45  single    0.930  0.020  1.080
 YX4  C25  H56  single    0.970  0.020  1.090
 YX4  C26  H58  single    0.970  0.020  1.090
 YX4  C26  H57  single    0.970  0.020  1.090
 YX4  C30  H60  single    0.930  0.020  1.080
 YX4  C31  H61  single    0.930  0.020  1.080
 YX4  C32  H62  single    0.930  0.020  1.080
 YX4  C35  H63  single    0.970  0.020  1.090
 YX4  C35  H64  single    0.970  0.020  1.090
 YX4  C35  H65  single    0.970  0.020  1.090
 YX4  O36  H66  single    0.850  0.020  0.980
 YX4  C38  H67  single    0.970  0.020  1.090
 YX4  C38  H68  single    0.970  0.020  1.090
 YX4  C38  H69  single    0.970  0.020  1.090
 YX4  C39  H42  single    0.970  0.020  1.090
 YX4  C39  H41  single    0.970  0.020  1.090
 YX4  C39  H40  single    0.970  0.020  1.090

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
 YX4  C39  C16  N17  123.05  3.000
 YX4  C39  C16  C14  129.31  3.000
 YX4  N17  C16  C14  107.64  3.000
 YX4  C38  C15  O36  105.13  3.000
 YX4  O36  C15  C35  108.78  3.000
 YX4  C38  C15  C35  111.22  3.000
 YX4  C35  C15  C8   111.74  3.000
 YX4  O36  C15  C8   109.93  3.000
 YX4  C38  C15  C8   109.83  3.000
 YX4  H49  C20  H47  109.30  3.000
 YX4  H49  C20  H48  109.22  3.000
 YX4  H47  C20  H48  109.17  3.000
 YX4  H49  C20  N19  111.08  3.000
 YX4  H47  C20  N19  109.83  3.000
 YX4  H48  C20  N19  108.21  3.000
 YX4  H50  C21  H51  107.30  3.000
 YX4  H50  C21  C26  110.39  3.000
 YX4  H51  C21  C26  109.30  3.000
 YX4  H50  C21  O22  107.03  3.000
 YX4  H51  C21  O22  110.35  3.000
 YX4  C26  C21  O22  112.33  3.000
 YX4  H52  C23  H53  107.46  3.000
 YX4  H52  C23  O22  110.32  3.000
 YX4  H53  C23  O22  107.04  3.000
 YX4  H52  C23  C24  109.20  3.000
 YX4  H53  C23  C24  110.54  3.000
 YX4  O22  C23  C24  112.16  3.000
 YX4  H54  C24  H55  107.19  3.000
 YX4  H54  C24  C25  111.18  3.000
 YX4  H55  C24  C25  109.54  3.000
 YX4  H54  C24  C23  108.78  3.000
 YX4  H55  C24  C23  109.66  3.000
 YX4  C25  C24  C23  110.43  3.000
 YX4  C14  C11  C10  119.57  3.000
 YX4  C14  C11  C12  120.89  3.000
 YX4  C10  C11  C12  119.52  3.000
 YX4  H46  C12  N13  116.33  3.000
 YX4  H46  C12  C11  119.86  3.000
 YX4  N13  C12  C11  123.80  3.000
 YX4  H59  C27  C28  106.89  3.000
 YX4  H59  C27  C25  106.50  3.000
 YX4  C28  C27  C25  114.90  3.000
 YX4  H59  C27  N3   106.56  3.000
 YX4  C28  C27  N3   109.13  3.000
 YX4  C25  C27  N3   112.35  3.000
 YX4  C6   C1   C5   132.94  3.000
 YX4  C5   C1   C2   106.14  3.000
 YX4  C6   C1   C2   120.90  3.000
 YX4  C9   C2   N3   131.81  3.000
 YX4  N3   C2   C1   109.64  3.000
 YX4  C9   C2   C1   118.54  3.000
 YX4  C4   N3   C2   107.98  3.000
 YX4  C4   N3   C27  124.23  3.000
 YX4  C2   N3   C27  127.42  3.000
 YX4  C10  C4   C5   118.98  3.000
 YX4  C10  C4   N3   131.67  3.000
 YX4  C5   C4   N3   109.34  3.000
 YX4  N13  C5   C4   124.15  3.000
 YX4  N13  C5   C1   128.98  3.000
 YX4  C4   C5   C1   106.88  3.000
 YX4  H43  C6   C7   120.68  3.000
 YX4  H43  C6   C1   120.49  3.000
 YX4  C7   C6   C1   118.83  3.000
 YX4  H44  C7   C8   119.00  3.000
 YX4  H44  C7   C6   118.92  3.000
 YX4  C8   C7   C6   122.07  3.000
 YX4  C9   C8   C7   117.89  3.000
 YX4  C7   C8   C15  120.08  3.000
 YX4  C9   C8   C15  122.01  3.000
 YX4  F34  C9   C8   119.53  3.000
 YX4  C8   C9   C2   121.76  3.000
 YX4  F34  C9   C2   118.69  3.000
 YX4  H45  C10  C4   122.91  3.000
 YX4  H45  C10  C11  120.26  3.000
 YX4  C4   C10  C11  116.82  3.000
 YX4  C5   N13  C12  116.71  3.000
 YX4  N19  C14  C11  125.44  3.000
 YX4  N19  C14  C16  103.88  3.000
 YX4  C11  C14  C16  130.68  3.000
 YX4  N18  N17  C16  109.48  3.000
 YX4  N19  N18  N17  108.19  3.000
 YX4  N18  N19  C14  110.81  3.000
 YX4  N18  N19  C20  120.02  3.000
 YX4  C14  N19  C20  129.16  3.000
 YX4  C23  O22  C21  111.74  3.000
 YX4  H56  C25  C26  108.14  3.000
 YX4  H56  C25  C27  109.97  3.000
 YX4  C26  C25  C27  111.27  3.000
 YX4  H56  C25  C24  107.97  3.000
 YX4  C27  C25  C24  110.76  3.000
 YX4  C26  C25  C24  108.62  3.000
 YX4  H57  C26  H58  107.29  3.000
 YX4  H57  C26  C25  110.29  3.000
 YX4  H58  C26  C25  111.29  3.000
 YX4  H57  C26  C21  109.35  3.000
 YX4  H58  C26  C21  108.14  3.000
 YX4  C25  C26  C21  110.40  3.000
 YX4  N33  C28  C29  120.07  3.000
 YX4  C29  C28  C27  120.05  3.000
 YX4  N33  C28  C27  119.88  3.000
 YX4  F37  C29  C30  119.51  3.000
 YX4  C30  C29  C28  121.27  3.000
 YX4  F37  C29  C28  119.22  3.000
 YX4  H60  C30  C31  121.84  3.000
 YX4  H60  C30  C29  120.72  3.000
 YX4  C31  C30  C29  117.45  3.000
 YX4  H61  C31  C32  120.69  3.000
 YX4  H61  C31  C30  120.87  3.000
 YX4  C32  C31  C30  118.44  3.000
 YX4  H62  C32  N33  116.51  3.000
 YX4  H62  C32  C31  120.54  3.000
 YX4  N33  C32  C31  122.94  3.000
 YX4  C32  N33  C28  119.83  3.000
 YX4  H65  C35  H64  107.56  3.000
 YX4  H65  C35  H63  107.81  3.000
 YX4  H64  C35  H63  108.12  3.000
 YX4  H65  C35  C15  113.06  3.000
 YX4  H64  C35  C15  109.22  3.000
 YX4  H63  C35  C15  110.90  3.000
 YX4  H66  O36  C15  109.03  3.000
 YX4  H69  C38  H68  108.12  3.000
 YX4  H69  C38  H67  107.76  3.000
 YX4  H68  C38  H67  108.29  3.000
 YX4  H69  C38  C15  111.87  3.000
 YX4  H68  C38  C15  110.80  3.000
 YX4  H67  C38  C15  109.88  3.000
 YX4  H40  C39  H41  107.35  3.000
 YX4  H40  C39  H42  107.51  3.000
 YX4  H41  C39  H42  108.22  3.000
 YX4  H40  C39  C16  111.57  3.000
 YX4  H41  C39  C16  111.33  3.000
 YX4  H42  C39  C16  110.68  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
 YX4  CONST_03  N18  N19  C14  C16     0.00   0.0  0
 YX4  CONST_04  N19  N18  N17  C16     0.00   0.0  0
 YX4  CONST_05  N3   C4   C10  C11   180.00   0.0  0
 YX4  CONST_06  C5   C4   C10  C11     0.00   0.0  0
 YX4  CONST_07  C5   N13  C12  C11     0.00   0.0  0
 YX4  CONST_08  N18  N19  C14  C11   180.00   0.0  0
 YX4  CONST_09  N17  C16  C14  C11   180.00   0.0  0
 YX4  CONST_10  C4   C5   N13  C12     0.00   0.0  0
 YX4  CONST_11  C1   C5   N13  C12   180.00   0.0  0
 YX4  CONST_12  C4   C10  C11  C12     0.00   0.0  0
 YX4  CONST_14  C8   C9   C2   C1      0.00   0.0  0
 YX4  CONST_15  C4   N3   C2   C1      0.00   0.0  0
 YX4  CONST_16  C8   C7   C6   C1      0.00   0.0  0
 YX4  CONST_17  N3   C4   C5   C1      0.00   0.0  0
 YX4  CONST_18  C10  C4   C5   C1    180.00   0.0  0
 YX4  CONST_19  C7   C8   C9   C2      0.00   0.0  0
 YX4  CONST_20  C5   C4   N3   C2      0.00   0.0  0
 YX4  CONST_21  C10  C4   N3   C2    180.00   0.0  0
 YX4  CONST_22  C7   C6   C1   C2      0.00   0.0  0
 YX4  CONST_23  C4   C5   C1   C2      0.00   0.0  0
 YX4  CONST_24  N13  C5   C1   C2    180.00   0.0  0
 YX4  CONST_25  C8   C9   C2   N3    180.00   0.0  0
 YX4  CONST_26  C6   C1   C2   N3    180.00   0.0  0
 YX4  CONST_27  C5   C1   C2   N3      0.00   0.0  0
 YX4  CONST_28  N13  C5   C4   N3    180.00   0.0  0
 YX4  CONST_29  C9   C2   N3   C4    180.00   0.0  0
 YX4  CONST_30  C6   C1   C5   C4    180.00   0.0  0
 YX4  CONST_31  C14  C11  C10  C4    180.00   0.0  0
 YX4  CONST_32  C9   C2   C1   C5    180.00   0.0  0
 YX4  CONST_33  C7   C6   C1   C5    180.00   0.0  0
 YX4  CONST_34  C9   C8   C7   C6      0.00   0.0  0
 YX4  CONST_35  C9   C2   C1   C6      0.00   0.0  0
 YX4  CONST_36  N13  C5   C1   C6      0.00   0.0  0
 YX4  CONST_37  N13  C5   C4   C10     0.00   0.0  0
 YX4  CONST_38  N13  C12  C11  C10     0.00   0.0  0
 YX4  CONST_40  C14  C11  C12  N13   180.00   0.0  0
 YX4  CONST_41  N17  N18  N19  C14     0.00   0.0  0
 YX4  CONST_42  N18  N17  C16  C14     0.00   0.0  0
 YX4  CONST_43  N19  C14  C16  N17     0.00   0.0  0
 YX4  CONST_44  C31  C32  N33  C28     0.00   0.0  0
 YX4  CONST_45  C31  C30  C29  C28     0.00   0.0  0
 YX4  CONST_46  C32  N33  C28  C29     0.00   0.0  0
 YX4  CONST_47  C32  C31  C30  C29     0.00   0.0  0
 YX4  CONST_48  N33  C28  C29  C30     0.00   0.0  0
 YX4  CONST_49  N33  C32  C31  C30     0.00   0.0  0
 YX4  CONST_50  C20  N19  C14  C16   180.00   0.0  0
 YX4  CONST_51  C2   C9   C8   C15   180.00   0.0  0
 YX4  CONST_52  C6   C7   C8   C15   180.00   0.0  0
 YX4  CONST_53  C11  C14  N19  C20     0.00   0.0  0
 YX4  CONST_54  N17  N18  N19  C20   180.00   0.0  0
 YX4  CONST_55  C39  C16  C14  C11     0.00   0.0  0
 YX4  CONST_56  C9   C2   N3   C27     0.00   0.0  0
 YX4  CONST_57  C1   C2   N3   C27   180.00   0.0  0
 YX4  CONST_58  C5   C4   N3   C27   180.00   0.0  0
 YX4  CONST_59  C10  C4   N3   C27     0.00   0.0  0
 YX4  CONST_60  C32  N33  C28  C27   180.00   0.0  0
 YX4  CONST_61  C30  C29  C28  C27   180.00   0.0  0
 YX4  CONST_62  F34  C9   C2   C1    180.00   0.0  0
 YX4  CONST_63  F34  C9   C2   N3      0.00   0.0  0
 YX4  CONST_64  F34  C9   C8   C7    180.00   0.0  0
 YX4  CONST_65  C39  C16  N17  N18   180.00   0.0  0
 YX4  CONST_66  C39  C16  C14  N19   180.00   0.0  0
 YX4  CONST_67  F37  C29  C30  C31   180.00   0.0  0
 YX4  CONST_68  F37  C29  C28  N33   180.00   0.0  0
 YX4  CONST_69  H45  C10  C11  C12   180.00   0.0  0
 YX4  CONST_70  H44  C7   C6   C1    180.00   0.0  0
 YX4  CONST_71  H43  C6   C1   C2    180.00   0.0  0
 YX4  CONST_72  H46  C12  N13  C5    180.00   0.0  0
 YX4  CONST_73  H62  C32  N33  C28   180.00   0.0  0
 YX4  CONST_74  H60  C30  C29  C28   180.00   0.0  0
 YX4  CONST_75  H61  C31  C30  C29   180.00   0.0  0
 YX4  Var_01    C24  C23  O22  C21    59.58  30.0  1
 YX4  Var_02    C26  C21  O22  C23   -59.48  30.0  1
 YX4  Var_03    C25  C26  C21  O22    56.39  30.0  1
 YX4  Var_04    C25  C24  C23  O22   -56.69  30.0  1
 YX4  Var_05    C38  C15  C8   C7    113.27  30.0  2
 YX4  Var_06    H48  C20  N19  C14  -157.43  30.0  2
 YX4  Var_07    H42  C39  C16  C14  -148.82  30.0  2
 YX4  Var_08    H67  C38  C15  C8   -178.08  30.0  3
 YX4  Var_09    H63  C35  C15  C8     56.06  30.0  3

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
 YX4  chir_01  C27  C25  N3   C28  positiv
 YX4  chir_02  C25  C26  C24  C27  positiv

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
 YX4  plan-1  C16  0.020
 YX4  plan-1  C20  0.020
 YX4  plan-1  C11  0.020
 YX4  plan-1  C14  0.020
 YX4  plan-1  N17  0.020
 YX4  plan-1  N18  0.020
 YX4  plan-1  N19  0.020
 YX4  plan-1  C39  0.020
 YX4  plan-2  C27  0.020
 YX4  plan-2  C28  0.020
 YX4  plan-2  C29  0.020
 YX4  plan-2  C30  0.020
 YX4  plan-2  C31  0.020
 YX4  plan-2  C32  0.020
 YX4  plan-2  N33  0.020
 YX4  plan-2  F37  0.020
 YX4  plan-2  H60  0.020
 YX4  plan-2  H61  0.020
 YX4  plan-2  H62  0.020
 YX4  plan-3  C15  0.020
 YX4  plan-3  C11  0.020
 YX4  plan-3  C12  0.020
 YX4  plan-3  C27  0.020
 YX4  plan-3  C1   0.020
 YX4  plan-3  C2   0.020
 YX4  plan-3  N3   0.020
 YX4  plan-3  C4   0.020
 YX4  plan-3  C5   0.020
 YX4  plan-3  C6   0.020
 YX4  plan-3  C7   0.020
 YX4  plan-3  C8   0.020
 YX4  plan-3  C9   0.020
 YX4  plan-3  C10  0.020
 YX4  plan-3  N13  0.020
 YX4  plan-3  C14  0.020
 YX4  plan-3  F34  0.020
 YX4  plan-3  H46  0.020
 YX4  plan-3  H43  0.020
 YX4  plan-3  H44  0.020
 YX4  plan-3  H45  0.020

