# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:32:25 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N-{5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-ylidene}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC6CCOCC6)c2
#
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
 YMX  YMX  N-{5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-ylidene}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide  ligand  75  41  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YMX
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
 YMX  C1    C  CR16  0  -0.278   5.2414  -3.0408  -1.0799
 YMX  C2    C  CR56  0   0.420   3.8516  -3.0654  -0.9108
 YMX  N3    N  NR15  0  -0.560   2.9796  -4.0647  -0.6654
 YMX  N4    N  N     0  -0.259   1.7094  -3.6333  -0.5749
 YMX  C5    C  CR5   0   0.464   1.7498  -2.3395  -0.7612
 YMX  N6    N  NH1   0  -0.766   0.6654  -1.4813  -0.7497
 YMX  C7    C  C     0   0.583  -0.6377  -1.7845  -0.4706
 YMX  O8    O  O     0  -0.490  -0.9556  -2.9427  -0.2128
 YMX  C9    C  CR6   0  -0.204  -1.5991  -0.6698  -0.4924
 YMX  C10   C  CR16  0  -0.282  -1.2111   0.6453  -0.7741
 YMX  C11   C  CR16  0  -0.393  -2.0671   1.7183  -0.7807
 YMX  C12   C  CR6   0   0.435  -3.4343   1.5242  -0.4894
 YMX  N13   N  NT    0  -0.526  -4.3294   2.5708  -0.5005
 YMX  C14   C  CH2   0  -0.311  -3.8545   3.9131  -0.7839
 YMX  C15   C  CH2   0  -0.280  -4.9916   4.8107  -1.2333
 YMX  N16   N  NT    0  -0.412  -6.0628   4.8351  -0.2628
 YMX  C17   C  CH3   0  -0.521  -7.1116   5.7497  -0.6527
 YMX  C18   C  CH2   0  -0.283  -6.5642   3.4920  -0.0720
 YMX  C19   C  CH2   0  -0.306  -5.4656   2.5658   0.4101
 YMX  C20   C  CR16  0  -0.492  -3.8505   0.2221  -0.2084
 YMX  C21   C  CR6   0   0.433  -2.9852  -0.8826  -0.2101
 YMX  N22   N  NH1   0  -0.724  -3.4716  -2.1234   0.0275
 YMX  C23   C  CH1   0  -0.077  -4.8243  -2.4428   0.4113
 YMX  C24   C  CH2   0  -0.470  -5.0951  -3.9202   0.1486
 YMX  C25   C  CH2   0  -0.183  -6.4985  -4.2862   0.6062
 YMX  O26   O  O2    0  -0.482  -6.7148  -3.9767   1.9652
 YMX  C27   C  CH2   0  -0.183  -6.5330  -2.6032   2.2340
 YMX  C28   C  CH2   0  -0.462  -5.1306  -2.1350   1.8795
 YMX  C29   C  CR56  0  -0.132   3.0873  -1.8925  -0.9860
 YMX  C30   C  CR16  0  -0.396   3.7006  -0.6598  -1.2373
 YMX  C31   C  CR6   0   0.148   5.0679  -0.6194  -1.4030
 YMX  C32   C  CH2   0  -0.630   5.7810   0.6907  -1.6322
 YMX  C33   C  CR6   0   0.192   6.3373   1.2414  -0.3437
 YMX  C34   C  CR16  0  -0.489   7.6519   0.9762   0.0258
 YMX  C35   C  CR6   0   0.563   8.1166   1.4549   1.2360
 YMX  F36   F  F     0  -0.309   9.3824   1.1947   1.5891
 YMX  C37   C  CR16  0  -0.573   7.3345   2.1955   2.0999
 YMX  C38   C  CR6   0   0.560   6.0352   2.4432   1.6982
 YMX  F39   F  F     0  -0.309   5.2491   3.1666   2.5068
 YMX  C40   C  CR16  0  -0.475   5.5193   1.9844   0.5033
 YMX  C41   C  CR16  0  -0.303   5.8178  -1.8161  -1.3199
 YMX  H1    H  HCR6  0   0.272   5.8384  -3.9413  -1.0292
 YMX  H10   H  HCR6  0   0.235  -0.1787   0.8839  -0.9929
 YMX  H11   H  HCR6  0   0.266  -1.6568   2.6949  -0.9835
 YMX  H14   H  HCH2  0   0.223  -3.3579   4.3520   0.0925
 YMX  H14A  H  HCH2  0   0.257  -3.1294   3.8865  -1.5950
 YMX  H15   H  HCH2  0   0.244  -4.5969   5.8208  -1.3643
 YMX  H15A  H  HCH2  0   0.195  -5.3477   4.4715  -2.2220
 YMX  H17   H  HCH3  0   0.194  -7.5861   5.4812  -1.6095
 YMX  H17A  H  HCH3  0   0.235  -7.8906   5.7760   0.1107
 YMX  H17B  H  HCH3  0   0.235  -6.7079   6.7582  -0.7538
 YMX  H18   H  HCH2  0   0.244  -7.3566   3.5043   0.6797
 YMX  H18A  H  HCH2  0   0.196  -7.0020   3.0833  -0.9998
 YMX  H19   H  HCH2  0   0.256  -5.8922   1.5703   0.4966
 YMX  H19A  H  HCH2  0   0.227  -5.1434   2.8705   1.4152
 YMX  H20   H  HCR6  0   0.262  -4.8942   0.0395  -0.0135
 YMX  HN22  H  HNH1  0   0.401  -2.7774  -2.8557   0.0771
 YMX  H23   H  HCH1  0   0.231  -5.5185  -1.8718  -0.2172
 YMX  H24   H  HCH2  0   0.250  -4.9930  -4.1432  -0.9161
 YMX  H24A  H  HCH2  0   0.231  -4.3621  -4.5332   0.6837
 YMX  H25   H  HCH2  0   0.199  -7.2356  -3.7689  -0.0263
 YMX  H25A  H  HCH2  0   0.241  -6.6682  -5.3578   0.4914
 YMX  H27   H  HCH2  0   0.197  -7.2727  -2.0044   1.6809
 YMX  H27A  H  HCH2  0   0.240  -6.7288  -2.4578   3.2974
 YMX  H28   H  HCH2  0   0.230  -4.3950  -2.6410   2.5122
 YMX  H28A  H  HCH2  0   0.241  -5.0477  -1.0647   2.0838
 YMX  H30   H  HCR6  0   0.248   3.1162   0.2513  -1.3061
 YMX  H32   H  HCH2  0   0.279   6.5904   0.5528  -2.3516
 YMX  H32A  H  HCH2  0   0.279   5.0906   1.4131  -2.0707
 YMX  H34   H  HCR6  0   0.277   8.3085   0.4068  -0.6196
 YMX  H37   H  HCR6  0   0.302   7.7202   2.5680   3.0394
 YMX  H40   H  HCR6  0   0.275   4.4939   2.2057   0.2346
 YMX  H41   H  HCR6  0   0.253   6.8915  -1.7656  -1.4570
 YMX  H6    H  HNH1  0   0.430   0.9049  -0.5251  -0.9431
 YMX  H3    H  HNR5  0   0.416   3.1747  -5.0451  -0.5533

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
 YMX  C1   C2    aromatic  1.400  0.020  1.400
 YMX  C1   C41   aromatic  1.375  0.020  1.375
 YMX  C2   N3    aromatic  1.349  0.020  1.349
 YMX  C2   C29   aromatic  1.402  0.020  1.402
 YMX  N3   N4    aromatic  1.345  0.020  1.345
 YMX  N4   C5    aromatic  1.308  0.020  1.308
 YMX  C5   N6    single    1.383  0.020  1.383
 YMX  C5   C29   aromatic  1.428  0.020  1.428
 YMX  N6   C7    single    1.367  0.020  1.367
 YMX  C7   O8    double    1.228  0.020  1.228
 YMX  C7   C9    single    1.472  0.020  1.472
 YMX  C9   C10   aromatic  1.400  0.020  1.400
 YMX  C9   C21   aromatic  1.430  0.020  1.430
 YMX  C10  C11   aromatic  1.373  0.020  1.373
 YMX  C11  C12   aromatic  1.411  0.020  1.411
 YMX  C12  N13   single    1.377  0.020  1.377
 YMX  C12  C20   aromatic  1.396  0.020  1.396
 YMX  N13  C14   single    1.452  0.020  1.452
 YMX  N13  C19   single    1.456  0.020  1.456
 YMX  C14  C15   single    1.517  0.020  1.517
 YMX  C15  N16   single    1.446  0.020  1.446
 YMX  N16  C17   single    1.445  0.020  1.445
 YMX  N16  C18   single    1.446  0.020  1.446
 YMX  C18  C19   single    1.516  0.020  1.516
 YMX  C20  C21   aromatic  1.403  0.020  1.403
 YMX  C21  N22   single    1.354  0.020  1.354
 YMX  N22  C23   single    1.442  0.020  1.442
 YMX  C23  C24   single    1.525  0.020  1.525
 YMX  C23  C28   single    1.531  0.020  1.531
 YMX  C24  C25   single    1.521  0.020  1.521
 YMX  C25  O26   single    1.410  0.020  1.410
 YMX  O26  C27   single    1.411  0.020  1.411
 YMX  C27  C28   single    1.520  0.020  1.520
 YMX  C29  C30   aromatic  1.400  0.020  1.400
 YMX  C30  C31   aromatic  1.378  0.020  1.378
 YMX  C31  C32   single    1.509  0.020  1.509
 YMX  C31  C41   aromatic  1.415  0.020  1.415
 YMX  C32  C33   single    1.508  0.020  1.508
 YMX  C33  C34   aromatic  1.391  0.020  1.391
 YMX  C33  C40   aromatic  1.392  0.020  1.392
 YMX  C34  C35   aromatic  1.382  0.020  1.382
 YMX  C35  F36   single    1.340  0.020  1.340
 YMX  C35  C37   aromatic  1.381  0.020  1.381
 YMX  C37  C38   aromatic  1.382  0.020  1.382
 YMX  C38  F39   single    1.340  0.020  1.340
 YMX  C38  C40   aromatic  1.380  0.020  1.380
 YMX  C1   H1    single    0.930  0.020  1.080
 YMX  C10  H10   single    0.930  0.020  1.080
 YMX  C11  H11   single    0.930  0.020  1.080
 YMX  C14  H14   single    0.970  0.020  1.090
 YMX  C14  H14A  single    0.970  0.020  1.090
 YMX  C15  H15   single    0.970  0.020  1.090
 YMX  C15  H15A  single    0.970  0.020  1.090
 YMX  C17  H17   single    0.970  0.020  1.090
 YMX  C17  H17A  single    0.970  0.020  1.090
 YMX  C17  H17B  single    0.970  0.020  1.090
 YMX  C18  H18   single    0.970  0.020  1.090
 YMX  C18  H18A  single    0.970  0.020  1.090
 YMX  C19  H19   single    0.970  0.020  1.090
 YMX  C19  H19A  single    0.970  0.020  1.090
 YMX  C20  H20   single    0.930  0.020  1.080
 YMX  N22  HN22  single    0.860  0.020  1.020
 YMX  C23  H23   single    0.970  0.020  1.090
 YMX  C24  H24   single    0.970  0.020  1.090
 YMX  C24  H24A  single    0.970  0.020  1.090
 YMX  C25  H25   single    0.970  0.020  1.090
 YMX  C25  H25A  single    0.970  0.020  1.090
 YMX  C27  H27   single    0.970  0.020  1.090
 YMX  C27  H27A  single    0.970  0.020  1.090
 YMX  C28  H28   single    0.970  0.020  1.090
 YMX  C28  H28A  single    0.970  0.020  1.090
 YMX  C30  H30   single    0.930  0.020  1.080
 YMX  C32  H32   single    0.970  0.020  1.090
 YMX  C32  H32A  single    0.970  0.020  1.090
 YMX  C34  H34   single    0.930  0.020  1.080
 YMX  C37  H37   single    0.930  0.020  1.080
 YMX  C40  H40   single    0.930  0.020  1.080
 YMX  C41  H41   single    0.930  0.020  1.080
 YMX  N6   H6    single    0.860  0.020  1.020
 YMX  N3   H3    single    0.860  0.020  1.020

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
 YMX  H1    C1   C41   121.22  3.000
 YMX  H1    C1   C2    121.84  3.000
 YMX  C41   C1   C2    116.93  3.000
 YMX  C29   C2   N3    106.09  3.000
 YMX  C29   C2   C1    121.33  3.000
 YMX  N3    C2   C1    132.58  3.000
 YMX  H3    N3   N4    119.24  3.000
 YMX  H3    N3   C2    128.10  3.000
 YMX  N4    N3   C2    112.66  3.000
 YMX  C5    N4   N3    106.18  3.000
 YMX  C29   C5   N6    122.78  3.000
 YMX  C29   C5   N4    111.16  3.000
 YMX  N6    C5   N4    126.06  3.000
 YMX  H6    N6   C7    118.55  3.000
 YMX  H6    N6   C5    113.71  3.000
 YMX  C7    N6   C5    127.70  3.000
 YMX  C9    C7   O8    123.23  3.000
 YMX  C9    C7   N6    116.85  3.000
 YMX  O8    C7   N6    119.92  3.000
 YMX  C21   C9   C10   116.62  3.000
 YMX  C21   C9   C7    121.15  3.000
 YMX  C10   C9   C7    122.23  3.000
 YMX  H10   C10  C11   114.94  3.000
 YMX  H10   C10  C9    120.82  3.000
 YMX  C11   C10  C9    124.23  3.000
 YMX  H11   C11  C12   122.13  3.000
 YMX  H11   C11  C10   118.13  3.000
 YMX  C12   C11  C10   119.71  3.000
 YMX  C20   C12  N13   121.12  3.000
 YMX  C20   C12  C11   117.31  3.000
 YMX  N13   C12  C11   121.56  3.000
 YMX  C19   N13  C14   112.37  3.000
 YMX  C19   N13  C12   119.97  3.000
 YMX  C14   N13  C12   119.44  3.000
 YMX  H14A  C14  H14   107.65  3.000
 YMX  H14A  C14  C15   107.05  3.000
 YMX  H14   C14  C15   109.80  3.000
 YMX  H14A  C14  N13   109.93  3.000
 YMX  H14   C14  N13   111.19  3.000
 YMX  C15   C14  N13   111.08  3.000
 YMX  H15A  C15  H15   107.05  3.000
 YMX  H15A  C15  N16   111.55  3.000
 YMX  H15   C15  N16   109.43  3.000
 YMX  H15A  C15  C14   108.98  3.000
 YMX  H15   C15  C14   108.17  3.000
 YMX  N16   C15  C14   111.50  3.000
 YMX  C18   N16  C17   111.82  3.000
 YMX  C18   N16  C15   109.25  3.000
 YMX  C17   N16  C15   111.55  3.000
 YMX  H17B  C17  H17A  107.86  3.000
 YMX  H17B  C17  H17   107.71  3.000
 YMX  H17A  C17  H17   107.83  3.000
 YMX  H17B  C17  N16   109.97  3.000
 YMX  H17A  C17  N16   110.16  3.000
 YMX  H17   C17  N16   113.13  3.000
 YMX  H18A  C18  H18   107.14  3.000
 YMX  H18A  C18  C19   109.17  3.000
 YMX  H18   C18  C19   108.29  3.000
 YMX  H18A  C18  N16   111.74  3.000
 YMX  H18   C18  N16   109.38  3.000
 YMX  C19   C18  N16   110.99  3.000
 YMX  H19A  C19  H19   107.24  3.000
 YMX  H19A  C19  C18   109.52  3.000
 YMX  H19   C19  C18   107.50  3.000
 YMX  H19A  C19  N13   110.01  3.000
 YMX  H19   C19  N13   111.06  3.000
 YMX  C18   C19  N13   111.38  3.000
 YMX  H20   C20  C21   117.65  3.000
 YMX  H20   C20  C12   118.91  3.000
 YMX  C21   C20  C12   123.40  3.000
 YMX  N22   C21  C20   119.99  3.000
 YMX  N22   C21  C9    121.27  3.000
 YMX  C20   C21  C9    118.72  3.000
 YMX  HN22  N22  C23   118.10  3.000
 YMX  HN22  N22  C21   115.22  3.000
 YMX  C23   N22  C21   125.93  3.000
 YMX  H23   C23  C28   108.55  3.000
 YMX  H23   C23  C24   107.05  3.000
 YMX  C28   C23  C24   108.93  3.000
 YMX  H23   C23  N22   109.02  3.000
 YMX  C28   C23  N22   113.48  3.000
 YMX  C24   C23  N22   109.60  3.000
 YMX  H24A  C24  H24   107.41  3.000
 YMX  H24A  C24  C25   109.63  3.000
 YMX  H24   C24  C25   109.29  3.000
 YMX  H24A  C24  C23   109.83  3.000
 YMX  H24   C24  C23   110.43  3.000
 YMX  C25   C24  C23   110.20  3.000
 YMX  H25A  C25  H25   107.28  3.000
 YMX  H25A  C25  O26   107.04  3.000
 YMX  H25   C25  O26   110.36  3.000
 YMX  H25A  C25  C24   110.38  3.000
 YMX  H25   C25  C24   109.39  3.000
 YMX  O26   C25  C24   112.25  3.000
 YMX  C27   O26  C25   112.17  3.000
 YMX  H27A  C27  H27   107.26  3.000
 YMX  H27A  C27  C28   110.59  3.000
 YMX  H27   C27  C28   109.58  3.000
 YMX  H27A  C27  O26   106.99  3.000
 YMX  H27   C27  O26   110.31  3.000
 YMX  C28   C27  O26   111.97  3.000
 YMX  H28A  C28  H28   107.08  3.000
 YMX  H28A  C28  C27   109.15  3.000
 YMX  H28   C28  C27   110.05  3.000
 YMX  H28A  C28  C23   111.16  3.000
 YMX  H28   C28  C23   109.09  3.000
 YMX  C27   C28  C23   110.26  3.000
 YMX  C30   C29  C5    135.60  3.000
 YMX  C30   C29  C2    120.50  3.000
 YMX  C5    C29  C2    103.91  3.000
 YMX  H30   C30  C31   120.16  3.000
 YMX  H30   C30  C29   121.01  3.000
 YMX  C31   C30  C29   118.84  3.000
 YMX  C41   C31  C32   119.52  3.000
 YMX  C41   C31  C30   119.61  3.000
 YMX  C32   C31  C30   120.84  3.000
 YMX  H32A  C32  H32   106.73  3.000
 YMX  H32A  C32  C33   109.58  3.000
 YMX  H32   C32  C33   109.62  3.000
 YMX  H32A  C32  C31   109.68  3.000
 YMX  H32   C32  C31   109.92  3.000
 YMX  C33   C32  C31   111.20  3.000
 YMX  C40   C33  C34   119.69  3.000
 YMX  C40   C33  C32   119.87  3.000
 YMX  C34   C33  C32   120.41  3.000
 YMX  H34   C34  C35   120.02  3.000
 YMX  H34   C34  C33   121.00  3.000
 YMX  C35   C34  C33   118.98  3.000
 YMX  C37   C35  F36   118.32  3.000
 YMX  C37   C35  C34   122.90  3.000
 YMX  F36   C35  C34   118.77  3.000
 YMX  H37   C37  C38   121.72  3.000
 YMX  H37   C37  C35   121.75  3.000
 YMX  C38   C37  C35   116.53  3.000
 YMX  C40   C38  F39   118.87  3.000
 YMX  C40   C38  C37   122.92  3.000
 YMX  F39   C38  C37   118.21  3.000
 YMX  H40   C40  C38   120.06  3.000
 YMX  H40   C40  C33   120.96  3.000
 YMX  C38   C40  C33   118.98  3.000
 YMX  H41   C41  C31   118.58  3.000
 YMX  H41   C41  C1    118.63  3.000
 YMX  C31   C41  C1    122.79  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
 YMX  CONST_01  N4    N3   C2   C1    180.00   0.0  0
 YMX  CONST_02  C5    C29  C2   C1    180.00   0.0  0
 YMX  CONST_03  C30   C29  C2   C1      0.00   0.0  0
 YMX  CONST_04  C30   C31  C41  C1      0.00   0.0  0
 YMX  CONST_05  C31   C41  C1   C2      0.00   0.0  0
 YMX  CONST_06  C5    N4   N3   C2      0.00   0.0  0
 YMX  CONST_07  N4    C5   C29  C2      0.00   0.0  0
 YMX  CONST_08  C31   C30  C29  C2      0.00   0.0  0
 YMX  CONST_09  C41   C1   C2   N3    180.00   0.0  0
 YMX  CONST_10  C5    C29  C2   N3      0.00   0.0  0
 YMX  CONST_11  C30   C29  C2   N3    180.00   0.0  0
 YMX  CONST_12  C29   C5   N4   N3      0.00   0.0  0
 YMX  CONST_13  C29   C2   N3   N4      0.00   0.0  0
 YMX  CONST_14  C30   C29  C5   N4    180.00   0.0  0
 YMX  CONST_15  C31   C30  C29  C5    180.00   0.0  0
 YMX  CONST_16  C12   C11  C10  C9      0.00   0.0  0
 YMX  CONST_17  C12   C20  C21  C9      0.00   0.0  0
 YMX  CONST_18  C20   C21  C9   C10     0.00   0.0  0
 YMX  CONST_19  C20   C12  C11  C10     0.00   0.0  0
 YMX  CONST_20  C21   C9   C10  C11     0.00   0.0  0
 YMX  CONST_21  C21   C20  C12  C11     0.00   0.0  0
 YMX  CONST_22  C41   C1   C2   C29     0.00   0.0  0
 YMX  CONST_23  C41   C31  C30  C29     0.00   0.0  0
 YMX  CONST_24  C37   C35  C34  C33     0.00   0.0  0
 YMX  CONST_25  C37   C38  C40  C33     0.00   0.0  0
 YMX  CONST_26  C38   C40  C33  C34     0.00   0.0  0
 YMX  CONST_27  C38   C37  C35  C34     0.00   0.0  0
 YMX  CONST_28  C40   C33  C34  C35     0.00   0.0  0
 YMX  CONST_29  C40   C38  C37  C35     0.00   0.0  0
 YMX  CONST_30  N13   C12  C11  C10   180.00   0.0  0
 YMX  CONST_31  C21   C20  C12  N13   180.00   0.0  0
 YMX  CONST_32  C32   C31  C41  C1    180.00   0.0  0
 YMX  CONST_33  N6    C5   C29  C2    180.00   0.0  0
 YMX  CONST_34  N6    C5   N4   N3    180.00   0.0  0
 YMX  CONST_35  C30   C29  C5   N6      0.00   0.0  0
 YMX  CONST_36  C11   C10  C9   C7    180.00   0.0  0
 YMX  CONST_37  C20   C21  C9   C7    180.00   0.0  0
 YMX  CONST_38  N22   C21  C9   C10   180.00   0.0  0
 YMX  CONST_39  N22   C21  C20  C12   180.00   0.0  0
 YMX  CONST_40  C32   C31  C30  C29   180.00   0.0  0
 YMX  CONST_41  C35   C34  C33  C32   180.00   0.0  0
 YMX  CONST_42  C38   C40  C33  C32   180.00   0.0  0
 YMX  CONST_43  F36   C35  C34  C33   180.00   0.0  0
 YMX  CONST_44  F39   C38  C40  C33   180.00   0.0  0
 YMX  CONST_45  F39   C38  C37  C35   180.00   0.0  0
 YMX  CONST_46  C38   C37  C35  F36   180.00   0.0  0
 YMX  CONST_47  C23   N22  C21  C9    180.00   0.0  0
 YMX  CONST_48  C23   N22  C21  C20     0.00   0.0  0
 YMX  CONST_49  H3    N3   C2   C1      0.00   0.0  0
 YMX  CONST_50  H41   C41  C1   C2    180.00   0.0  0
 YMX  CONST_51  H30   C30  C29  C2    180.00   0.0  0
 YMX  CONST_52  H1    C1   C2   N3      0.00   0.0  0
 YMX  CONST_53  H11   C11  C10  C9    180.00   0.0  0
 YMX  CONST_54  H20   C20  C21  C9    180.00   0.0  0
 YMX  CONST_55  H10   C10  C11  C12   180.00   0.0  0
 YMX  CONST_56  H40   C40  C33  C34   180.00   0.0  0
 YMX  CONST_57  H37   C37  C35  C34   180.00   0.0  0
 YMX  CONST_58  H34   C34  C35  C37   180.00   0.0  0
 YMX  CONST_59  C9    C7   N6   C5    180.00   0.0  0
 YMX  CONST_60  C7    N6   C5   N4      0.00   0.0  0
 YMX  CONST_61  C29   C5   N6   C7    180.00   0.0  0
 YMX  CONST_62  H6    N6   C5   N4    180.00   0.0  0
 YMX  CONST_63  HN22  N22  C21  C9      0.00   0.0  0
 YMX  CONST_64  O8    C7   N6   C5      0.00   0.0  0
 YMX  Var_01    C14   N13  C12  C11    -1.62  30.0  2
 YMX  Var_02    C15   C14  N13  C12   159.79  30.0  1
 YMX  Var_03    C18   C19  N13  C12  -159.57  30.0  1
 YMX  Var_04    N16   C15  C14  N13    55.66  30.0  1
 YMX  Var_05    N16   C18  C19  N13   -55.95  30.0  1
 YMX  Var_06    C18   N16  C15  C14   -59.21  30.0  1
 YMX  Var_07    C19   C18  N16  C15    59.15  30.0  1
 YMX  Var_08    O26   C25  C24  C23   -56.29  30.0  1
 YMX  Var_09    O26   C27  C28  C23    56.36  30.0  1
 YMX  Var_10    C28   C27  O26  C25   -59.21  30.0  1
 YMX  Var_11    C33   C32  C31  C30    96.36  30.0  2
 YMX  Var_12    C34   C33  C32  C31    94.12  30.0  2
 YMX  Var_13    C10   C9   C7   N6     -0.46  30.0  2
 YMX  Var_14    H17   C17  N16  C15    61.17  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
 YMX  chir_01  C23  N22  C24  C28  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
 YMX  plan-1  C7    0.020
 YMX  plan-1  C9    0.020
 YMX  plan-1  C10   0.020
 YMX  plan-1  C11   0.020
 YMX  plan-1  C12   0.020
 YMX  plan-1  N13   0.020
 YMX  plan-1  C20   0.020
 YMX  plan-1  C21   0.020
 YMX  plan-1  N22   0.020
 YMX  plan-1  H10   0.020
 YMX  plan-1  H11   0.020
 YMX  plan-1  H20   0.020
 YMX  plan-2  C32   0.020
 YMX  plan-2  C33   0.020
 YMX  plan-2  C34   0.020
 YMX  plan-2  C35   0.020
 YMX  plan-2  F36   0.020
 YMX  plan-2  C37   0.020
 YMX  plan-2  C38   0.020
 YMX  plan-2  F39   0.020
 YMX  plan-2  C40   0.020
 YMX  plan-2  H34   0.020
 YMX  plan-2  H37   0.020
 YMX  plan-2  H40   0.020
 YMX  plan-3  C1    0.020
 YMX  plan-3  C2    0.020
 YMX  plan-3  N3    0.020
 YMX  plan-3  N4    0.020
 YMX  plan-3  C5    0.020
 YMX  plan-3  N6    0.020
 YMX  plan-3  C29   0.020
 YMX  plan-3  C30   0.020
 YMX  plan-3  C31   0.020
 YMX  plan-3  C32   0.020
 YMX  plan-3  C41   0.020
 YMX  plan-3  H1    0.020
 YMX  plan-3  H30   0.020
 YMX  plan-3  H41   0.020
 YMX  plan-3  H3    0.020
 YMX  plan-4  C21   0.020
 YMX  plan-4  N22   0.020
 YMX  plan-4  C23   0.020
 YMX  plan-4  HN22  0.020
 YMX  plan-5  C5    0.020
 YMX  plan-5  N6    0.020
 YMX  plan-5  C7    0.020
 YMX  plan-5  O8    0.020
 YMX  plan-5  C9    0.020
 YMX  plan-5  H6    0.020

