# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 14:32:02 2022
#   Inital geometry file: a 140 line input string
#   Ligand name: 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc(CN2C(=O)N=C(Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(F)c(F)cc5F)C2=O)n1
#
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
 7YY  7YY  "6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione"
  ligand  54  37  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7YY
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
 7YY  C11  C   CR6   0   0.744   9.2368   9.0502   -1.5831
 7YY  C13  C   CR6   0   0.347   8.7784   8.8798   -3.9336
 7YY  C14  C   CR16  0  -0.337   9.5277   9.5834   -4.8320
 7YY  C15  C   CR56  0  -0.126   9.7514   9.0194   -6.1006
 7YY  N02  N   NR5   0  -0.249  13.8444  10.0950    2.0216
 7YY  C03  C   CR15  0   0.104  14.0399   9.3721    3.1234
 7YY  N04  N   N     0  -0.473  13.1320   8.4250    3.2110
 7YY  C05  C   CR5   0   0.334  12.3886   8.6212    2.1035
 7YY  C06  C   CH2   0  -0.391  11.2271   7.7472    1.7637
 7YY  N07  N   NR6   0  -0.580  10.5097   8.2175    0.5952
 7YY  C08  C   CR6   0   0.605  10.9384   7.8015   -0.6745
 7YY  O09  O   O     0  -0.461  11.9032   7.0739   -0.7732
 7YY  N10  N   N     0  -0.521  10.2193   8.2189   -1.7410
 7YY  N12  N   NH1   0  -0.756   8.5205   9.4238   -2.6529
 7YY  C16  C   CR15  0   0.020  10.4459   9.3991   -7.2456
 7YY  N17  N   NR5   0  -0.246  10.2833   8.4022   -8.1186
 7YY  C18  C   CH3   0  -0.507  10.8291   8.3386   -9.4563
 7YY  N19  N   N     0  -0.324   9.5476   7.3909   -7.6733
 7YY  C20  C   CR56  0   0.276   9.2104   7.7486   -6.4342
 7YY  C21  C   CR16  0  -0.276   8.4291   7.0309   -5.5021
 7YY  C22  C   CR6   0  -0.067   8.2323   7.6062   -4.2822
 7YY  CL2  CL  CL    0  -0.105   7.2838   6.7803   -3.0943
 7YY  N24  N   NR6   0  -0.599   8.8934   9.5878   -0.3689
 7YY  C25  C   CH2   0  -0.390   7.8864  10.6266   -0.2335
 7YY  C26  C   CR6   0  -0.122   6.4780  10.0938   -0.1315
 7YY  C27  C   CR6   0   0.561   5.4156  10.9844   -0.1286
 7YY  F28  F   F     0  -0.301   5.6791  12.2922   -0.2463
 7YY  C29  C   CR16  0  -0.555   4.0992  10.5887   -0.0076
 7YY  C30  C   CR6   0   0.407   3.8365   9.2401    0.1154
 7YY  F31  F   F     0  -0.296   2.5807   8.8117    0.2353
 7YY  C32  C   CR6   0   0.416   4.8712   8.3231    0.1115
 7YY  F33  F   F     0  -0.302   4.5922   7.0227    0.2321
 7YY  C34  C   CR16  0  -0.430   6.1798   8.7417   -0.0112
 7YY  C35  C   CR6   0   0.783   9.5341   9.1553    0.7877
 7YY  O36  O   O     0  -0.450   9.2278   9.5830    1.8757
 7YY  N37  N   N     0  -0.274  12.7855   9.6232    1.3558
 7YY  H1   H   HCR6  0   0.273   9.9374  10.5467   -4.5571
 7YY  H2   H   HCH3  0   0.266  13.9645  12.0975    1.4518
 7YY  H3   H   HCH3  0   0.265  15.4090  11.4266    2.2265
 7YY  H4   H   HCH3  0   0.266  15.0236  10.9901    0.5538
 7YY  H5   H   HCR5  0   0.300  14.8380   9.5676    3.8240
 7YY  H6   H   HCH2  0   0.295  10.5436   7.6938    2.6091
 7YY  H7   H   HCH2  0   0.298  11.5703   6.7320    1.5726
 7YY  H8   H   HNH1  0   0.436   7.6712   9.9569   -2.5457
 7YY  H9   H   HCR5  0   0.306  11.0231  10.2783   -7.4809
 7YY  H10  H   HCH3  0   0.271  10.0220   8.2450  -10.1790
 7YY  H11  H   HCH3  0   0.266  11.3883   9.2475   -9.6554
 7YY  H12  H   HCH3  0   0.271  11.4921   7.4808   -9.5439
 7YY  H13  H   HCR6  0   0.284   8.0081   6.0656   -5.7483
 7YY  H14  H   HCH2  0   0.328   8.1256  11.2042    0.6578
 7YY  H15  H   HCH2  0   0.305   7.9915  11.3234   -1.0661
 7YY  H16  H   HCR6  0   0.318   3.2951  11.3134   -0.0083
 7YY  H17  H   HCR6  0   0.297   6.9589   7.9907   -0.0100
 7YY  C01  C   CH3   0  -0.505  14.6017  11.2196    1.5296

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
 7YY  C18  N17  single    1.446  0.020  1.446
 7YY  N17  N19  aromatic  1.327  0.020  1.327
 7YY  N17  C16  aromatic  1.335  0.020  1.335
 7YY  N19  C20  aromatic  1.333  0.020  1.333
 7YY  C16  C15  aromatic  1.392  0.020  1.392
 7YY  C20  C15  aromatic  1.421  0.020  1.421
 7YY  C20  C21  aromatic  1.412  0.020  1.412
 7YY  C15  C14  aromatic  1.406  0.020  1.406
 7YY  C21  C22  aromatic  1.363  0.020  1.363
 7YY  C14  C13  aromatic  1.365  0.020  1.365
 7YY  C22  C13  aromatic  1.429  0.020  1.429
 7YY  C22  CL2  single    1.730  0.020  1.730
 7YY  C13  N12  single    1.415  0.020  1.415
 7YY  N12  C11  single    1.341  0.020  1.341
 7YY  N10  C11  double    1.297  0.020  1.297
 7YY  N10  C08  single    1.352  0.020  1.352
 7YY  C11  N24  single    1.372  0.020  1.372
 7YY  O09  C08  double    1.212  0.020  1.212
 7YY  C08  N07  single    1.403  0.020  1.403
 7YY  N24  C25  single    1.453  0.020  1.453
 7YY  N24  C35  single    1.391  0.020  1.391
 7YY  C25  C26  single    1.509  0.020  1.509
 7YY  C26  C34  aromatic  1.390  0.020  1.390
 7YY  C26  C27  aromatic  1.386  0.020  1.386
 7YY  C34  C32  aromatic  1.379  0.020  1.379
 7YY  F28  C27  single    1.339  0.020  1.339
 7YY  C27  C29  aromatic  1.380  0.020  1.380
 7YY  C32  F33  single    1.336  0.020  1.336
 7YY  C32  C30  aromatic  1.383  0.020  1.383
 7YY  N07  C35  single    1.367  0.020  1.367
 7YY  N07  C06  single    1.450  0.020  1.450
 7YY  C35  O36  double    1.209  0.020  1.209
 7YY  C29  C30  aromatic  1.379  0.020  1.379
 7YY  C30  F31  single    1.332  0.020  1.332
 7YY  N37  C05  aromatic  1.312  0.020  1.312
 7YY  N37  N02  aromatic  1.337  0.020  1.337
 7YY  C06  C05  single    1.493  0.020  1.493
 7YY  C01  N02  single    1.442  0.020  1.442
 7YY  C05  N04  aromatic  1.348  0.020  1.348
 7YY  N02  C03  aromatic  1.332  0.020  1.332
 7YY  N04  C03  aromatic  1.315  0.020  1.315
 7YY  C14  H1   single    0.930  0.020  1.080
 7YY  C01  H2   single    0.970  0.020  1.090
 7YY  C01  H3   single    0.970  0.020  1.090
 7YY  C01  H4   single    0.970  0.020  1.090
 7YY  C03  H5   single    0.930  0.020  1.080
 7YY  C06  H6   single    0.970  0.020  1.090
 7YY  C06  H7   single    0.970  0.020  1.090
 7YY  N12  H8   single    0.860  0.020  1.020
 7YY  C16  H9   single    0.930  0.020  1.080
 7YY  C18  H10  single    0.970  0.020  1.090
 7YY  C18  H11  single    0.970  0.020  1.090
 7YY  C18  H12  single    0.970  0.020  1.090
 7YY  C21  H13  single    0.930  0.020  1.080
 7YY  C25  H14  single    0.970  0.020  1.090
 7YY  C25  H15  single    0.970  0.020  1.090
 7YY  C29  H16  single    0.930  0.020  1.080
 7YY  C34  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
 7YY  N24  C11  N12  117.61  3.000
 7YY  N24  C11  N10  123.28  3.000
 7YY  N12  C11  N10  119.10  3.000
 7YY  C22  C13  N12  119.59  3.000
 7YY  N12  C13  C14  119.83  3.000
 7YY  C22  C13  C14  120.57  3.000
 7YY  H1   C14  C15  121.73  3.000
 7YY  H1   C14  C13  119.96  3.000
 7YY  C15  C14  C13  118.32  3.000
 7YY  C20  C15  C16  103.93  3.000
 7YY  C20  C15  C14  120.66  3.000
 7YY  C16  C15  C14  135.40  3.000
 7YY  N37  N02  C03  109.67  3.000
 7YY  C03  N02  C01  128.92  3.000
 7YY  N37  N02  C01  121.41  3.000
 7YY  H5   C03  N04  126.69  3.000
 7YY  H5   C03  N02  123.15  3.000
 7YY  N04  C03  N02  110.16  3.000
 7YY  C05  N04  C03  102.78  3.000
 7YY  N37  C05  C06  123.57  3.000
 7YY  C06  C05  N04  122.06  3.000
 7YY  N37  C05  N04  114.36  3.000
 7YY  H7   C06  H6   106.77  3.000
 7YY  H7   C06  N07  108.48  3.000
 7YY  H6   C06  N07  109.35  3.000
 7YY  H7   C06  C05  109.92  3.000
 7YY  H6   C06  C05  109.91  3.000
 7YY  N07  C06  C05  112.25  3.000
 7YY  C35  N07  C08  123.29  3.000
 7YY  C35  N07  C06  117.53  3.000
 7YY  C08  N07  C06  118.82  3.000
 7YY  N10  C08  O09  122.97  3.000
 7YY  O09  C08  N07  119.65  3.000
 7YY  N10  C08  N07  117.36  3.000
 7YY  C08  N10  C11  120.32  3.000
 7YY  H8   N12  C13  116.93  3.000
 7YY  H8   N12  C11  120.83  3.000
 7YY  C13  N12  C11  121.18  3.000
 7YY  H9   C16  N17  122.12  3.000
 7YY  H9   C16  C15  132.01  3.000
 7YY  N17  C16  C15  105.87  3.000
 7YY  N19  N17  C18  119.07  3.000
 7YY  N19  N17  C16  114.65  3.000
 7YY  C18  N17  C16  126.28  3.000
 7YY  H12  C18  H11  109.36  3.000
 7YY  H12  C18  H10  109.34  3.000
 7YY  H11  C18  H10  109.42  3.000
 7YY  H12  C18  N17  109.83  3.000
 7YY  H11  C18  N17  109.10  3.000
 7YY  H10  C18  N17  109.78  3.000
 7YY  C20  N19  N17  104.33  3.000
 7YY  C21  C20  N19  128.10  3.000
 7YY  C21  C20  C15  120.68  3.000
 7YY  N19  C20  C15  111.22  3.000
 7YY  H13  C21  C22  121.62  3.000
 7YY  H13  C21  C20  121.25  3.000
 7YY  C22  C21  C20  117.13  3.000
 7YY  CL2  C22  C21  119.49  3.000
 7YY  CL2  C22  C13  117.87  3.000
 7YY  C21  C22  C13  122.64  3.000
 7YY  C35  N24  C25  117.64  3.000
 7YY  C35  N24  C11  119.92  3.000
 7YY  C25  N24  C11  122.43  3.000
 7YY  H15  C25  H14  105.36  3.000
 7YY  H15  C25  C26  111.53  3.000
 7YY  H14  C25  C26  109.69  3.000
 7YY  H15  C25  N24  108.59  3.000
 7YY  H14  C25  N24  107.66  3.000
 7YY  C26  C25  N24  113.62  3.000
 7YY  C34  C26  C27  117.41  3.000
 7YY  C27  C26  C25  119.24  3.000
 7YY  C34  C26  C25  123.33  3.000
 7YY  C29  C27  F28  118.38  3.000
 7YY  C29  C27  C26  123.17  3.000
 7YY  F28  C27  C26  118.45  3.000
 7YY  H16  C29  C30  120.88  3.000
 7YY  H16  C29  C27  121.10  3.000
 7YY  C30  C29  C27  118.02  3.000
 7YY  C32  C30  F31  119.50  3.000
 7YY  F31  C30  C29  120.12  3.000
 7YY  C32  C30  C29  120.37  3.000
 7YY  C34  C32  F33  120.12  3.000
 7YY  F33  C32  C30  119.29  3.000
 7YY  C34  C32  C30  120.59  3.000
 7YY  H17  C34  C32  118.18  3.000
 7YY  H17  C34  C26  121.39  3.000
 7YY  C32  C34  C26  120.43  3.000
 7YY  O36  C35  N24  121.45  3.000
 7YY  O36  C35  N07  123.40  3.000
 7YY  N24  C35  N07  115.15  3.000
 7YY  C05  N37  N02  103.02  3.000
 7YY  H4   C01  H3   109.11  3.000
 7YY  H4   C01  H2   109.47  3.000
 7YY  H3   C01  H2   109.12  3.000
 7YY  H4   C01  N02  110.20  3.000
 7YY  H3   C01  N02  108.66  3.000
 7YY  H2   C01  N02  110.26  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
 7YY  CONST_01  C16  C15  C14  C13   180.00   0.0  0
 7YY  CONST_02  C20  C15  C14  C13     0.00   0.0  0
 7YY  CONST_03  C20  C21  C22  C13     0.00   0.0  0
 7YY  CONST_04  N17  C16  C15  C14   180.00   0.0  0
 7YY  CONST_05  N19  C20  C15  C14   180.00   0.0  0
 7YY  CONST_06  C21  C20  C15  C14     0.00   0.0  0
 7YY  CONST_07  C21  C22  C13  C14     0.00   0.0  0
 7YY  CONST_08  N19  N17  C16  C15     0.00   0.0  0
 7YY  CONST_09  N17  N19  C20  C15     0.00   0.0  0
 7YY  CONST_10  C22  C21  C20  C15     0.00   0.0  0
 7YY  CONST_11  C22  C13  C14  C15     0.00   0.0  0
 7YY  CONST_12  N04  C05  N37  N02     0.00   0.0  0
 7YY  CONST_13  C05  N04  C03  N02     0.00   0.0  0
 7YY  CONST_14  C05  N37  N02  C03     0.00   0.0  0
 7YY  CONST_15  N37  C05  N04  C03     0.00   0.0  0
 7YY  CONST_16  N37  N02  C03  N04     0.00   0.0  0
 7YY  CONST_17  C20  N19  N17  C16     0.00   0.0  0
 7YY  CONST_18  N19  C20  C15  C16     0.00   0.0  0
 7YY  CONST_19  C21  C20  C15  C16   180.00   0.0  0
 7YY  CONST_20  C21  C20  N19  N17   180.00   0.0  0
 7YY  CONST_21  C20  C15  C16  N17     0.00   0.0  0
 7YY  CONST_22  C22  C21  C20  N19   180.00   0.0  0
 7YY  CONST_23  C30  C32  C34  C26     0.00   0.0  0
 7YY  CONST_24  C30  C29  C27  C26     0.00   0.0  0
 7YY  CONST_25  C32  C34  C26  C27     0.00   0.0  0
 7YY  CONST_26  C32  C30  C29  C27     0.00   0.0  0
 7YY  CONST_27  C34  C26  C27  C29     0.00   0.0  0
 7YY  CONST_28  C34  C32  C30  C29     0.00   0.0  0
 7YY  CONST_29  N07  C08  N10  C11     0.00   0.0  0
 7YY  CONST_30  N07  C35  N24  C11     0.00   0.0  0
 7YY  CONST_31  N24  C11  N10  C08     0.00   0.0  0
 7YY  CONST_32  N24  C35  N07  C08     0.00   0.0  0
 7YY  CONST_33  C35  N24  C11  N10     0.00   0.0  0
 7YY  CONST_34  C35  N07  C08  N10     0.00   0.0  0
 7YY  CONST_35  CL2  C22  C13  C14   180.00   0.0  0
 7YY  CONST_36  C18  N17  C16  C15   180.00   0.0  0
 7YY  CONST_37  N12  C13  C14  C15   180.00   0.0  0
 7YY  CONST_38  C05  N37  N02  C01   180.00   0.0  0
 7YY  CONST_39  N04  C03  N02  C01   180.00   0.0  0
 7YY  CONST_40  C06  C05  N37  N02   180.00   0.0  0
 7YY  CONST_41  C06  C05  N04  C03   180.00   0.0  0
 7YY  CONST_42  C21  C22  C13  N12   180.00   0.0  0
 7YY  CONST_43  C20  N19  N17  C18   180.00   0.0  0
 7YY  CONST_44  CL2  C22  C21  C20   180.00   0.0  0
 7YY  CONST_45  C32  C34  C26  C25   180.00   0.0  0
 7YY  CONST_46  C29  C27  C26  C25   180.00   0.0  0
 7YY  CONST_47  F33  C32  C34  C26   180.00   0.0  0
 7YY  CONST_48  F31  C30  C29  C27   180.00   0.0  0
 7YY  CONST_49  C34  C26  C27  F28   180.00   0.0  0
 7YY  CONST_50  C30  C29  C27  F28   180.00   0.0  0
 7YY  CONST_51  F33  C32  C30  C29   180.00   0.0  0
 7YY  CONST_52  C34  C32  C30  F31   180.00   0.0  0
 7YY  CONST_55  N10  C11  N12  C13     0.00   0.0  0
 7YY  CONST_56  N24  C11  N12  C13   180.00   0.0  0
 7YY  CONST_57  O09  C08  N10  C11   180.00   0.0  0
 7YY  CONST_58  O36  C35  N24  C11   180.00   0.0  0
 7YY  CONST_59  N10  C08  N07  C06   180.00   0.0  0
 7YY  CONST_60  N24  C35  N07  C06   180.00   0.0  0
 7YY  CONST_61  C25  N24  C35  N07   180.00   0.0  0
 7YY  CONST_62  N12  C11  N10  C08   180.00   0.0  0
 7YY  CONST_63  O36  C35  N07  C08   180.00   0.0  0
 7YY  CONST_64  C35  N07  C08  O09   180.00   0.0  0
 7YY  CONST_65  C25  N24  C11  N10   180.00   0.0  0
 7YY  CONST_66  C35  N24  C11  N12   180.00   0.0  0
 7YY  CONST_67  H13  C21  C22  C13   180.00   0.0  0
 7YY  CONST_68  H9   C16  C15  C14     0.00   0.0  0
 7YY  CONST_69  H13  C21  C20  C15   180.00   0.0  0
 7YY  CONST_70  H5   C03  N04  C05   180.00   0.0  0
 7YY  CONST_71  H1   C14  C15  C16     0.00   0.0  0
 7YY  CONST_72  H9   C16  N17  N19   180.00   0.0  0
 7YY  CONST_73  H13  C21  C20  N19     0.00   0.0  0
 7YY  CONST_74  H9   C16  C15  C20   180.00   0.0  0
 7YY  CONST_75  H1   C14  C15  C20   180.00   0.0  0
 7YY  CONST_76  H1   C14  C13  C22   180.00   0.0  0
 7YY  CONST_77  H16  C29  C27  C26   180.00   0.0  0
 7YY  CONST_78  H17  C34  C26  C27   180.00   0.0  0
 7YY  CONST_79  H17  C34  C32  C30   180.00   0.0  0
 7YY  CONST_80  H16  C29  C30  C32   180.00   0.0  0
 7YY  CONST_81  H5   C03  N02  N37   180.00   0.0  0
 7YY  CONST_82  O09  C08  N07  C06     0.00   0.0  0
 7YY  CONST_83  O36  C35  N07  C06     0.00   0.0  0
 7YY  CONST_84  C25  N24  C11  N12     0.00   0.0  0
 7YY  CONST_85  O36  C35  N24  C25     0.00   0.0  0
 7YY  CONST_88  H8   N12  C11  N10   180.00   0.0  0
 7YY  CONST_89  H8   N12  C11  N24     0.00   0.0  0
 7YY  Var_01    C26  C25  N24  C11    85.57  30.0  3
 7YY  Var_02    N07  C06  C05  N04   174.92  30.0  2
 7YY  Var_03    C08  N07  C06  C05    87.12  30.0  1
 7YY  Var_04    C35  N07  C06  C05   -86.27  30.0  1
 7YY  Var_05    N37  C05  C06  N07    -6.03  30.0  2
 7YY  Var_06    C34  C26  C25  N24     7.55  30.0  2
 7YY  Var_07    C27  C26  C25  N24  -173.82  30.0  2
 7YY  Var_08    C35  N24  C25  C26   -95.51  30.0  2
 7YY  Var_09    H14  C25  N24  C11  -152.75  30.0  3
 7YY  Var_10    H15  C25  N24  C11   -39.15  30.0  3
 7YY  Var_11    H2   C01  N02  C03  -120.07  30.0  2
 7YY  Var_12    H3   C01  N02  C03    -0.53  30.0  2
 7YY  Var_13    H4   C01  N02  C03   118.98  30.0  2
 7YY  Var_14    H6   C06  C05  N04    52.98  30.0  2
 7YY  Var_15    H7   C06  C05  N04   -64.25  30.0  2
 7YY  Var_16    H6   C06  N07  C08  -150.63  30.0  3
 7YY  Var_17    H7   C06  N07  C08   -34.53  30.0  3
 7YY  Var_18    H10  C18  N17  C16  -120.85  30.0  2
 7YY  Var_19    H11  C18  N17  C16    -0.96  30.0  2
 7YY  Var_20    H12  C18  N17  C16   118.90  30.0  2
 7YY  Var_21    H10  C18  N17  N19    59.43  30.0  2
 7YY  Var_22    H11  C18  N17  N19   179.32  30.0  2
 7YY  Var_23    H12  C18  N17  N19   -60.82  30.0  2
 7YY  Var_24    H14  C25  C26  C27    65.65  30.0  3
 7YY  Var_25    H15  C25  C26  C27   -50.69  30.0  3
 7YY  Var_26    H14  C25  C26  C34  -112.99  30.0  3
 7YY  Var_27    H15  C25  C26  C34   130.67  30.0  3
 7YY  Var_28    H14  C25  N24  C35    26.16  30.0  3
 7YY  Var_29    H15  C25  N24  C35   139.77  30.0  3
 7YY  Var_30    H6   C06  N07  C35    35.98  30.0  3
 7YY  Var_31    H7   C06  N07  C35   152.08  30.0  3
 7YY  Var_32    H6   C06  C05  N37  -127.97  30.0  2
 7YY  Var_33    H7   C06  C05  N37   114.80  30.0  2
 7YY  Var_34    H2   C01  N02  N37    60.42  30.0  2
 7YY  Var_35    H3   C01  N02  N37   179.96  30.0  2
 7YY  Var_36    H4   C01  N02  N37   -60.53  30.0  2

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
 7YY  plan-1  N02  0.020
 7YY  plan-1  C03  0.020
 7YY  plan-1  N04  0.020
 7YY  plan-1  C05  0.020
 7YY  plan-1  C06  0.020
 7YY  plan-1  N37  0.020
 7YY  plan-1  H5   0.020
 7YY  plan-1  C01  0.020
 7YY  plan-2  C25  0.020
 7YY  plan-2  C26  0.020
 7YY  plan-2  C27  0.020
 7YY  plan-2  F28  0.020
 7YY  plan-2  C29  0.020
 7YY  plan-2  C30  0.020
 7YY  plan-2  F31  0.020
 7YY  plan-2  C32  0.020
 7YY  plan-2  F33  0.020
 7YY  plan-2  C34  0.020
 7YY  plan-2  H16  0.020
 7YY  plan-2  H17  0.020
 7YY  plan-3  C13  0.020
 7YY  plan-3  C14  0.020
 7YY  plan-3  C15  0.020
 7YY  plan-3  N12  0.020
 7YY  plan-3  C16  0.020
 7YY  plan-3  N17  0.020
 7YY  plan-3  C18  0.020
 7YY  plan-3  N19  0.020
 7YY  plan-3  C20  0.020
 7YY  plan-3  C21  0.020
 7YY  plan-3  C22  0.020
 7YY  plan-3  CL2  0.020
 7YY  plan-3  H1   0.020
 7YY  plan-3  H9   0.020
 7YY  plan-3  H13  0.020
 7YY  plan-4  C11  0.020
 7YY  plan-4  C13  0.020
 7YY  plan-4  C06  0.020
 7YY  plan-4  N07  0.020
 7YY  plan-4  C08  0.020
 7YY  plan-4  O09  0.020
 7YY  plan-4  N10  0.020
 7YY  plan-4  N12  0.020
 7YY  plan-4  N24  0.020
 7YY  plan-4  C25  0.020
 7YY  plan-4  C35  0.020
 7YY  plan-4  O36  0.020
 7YY  plan-4  H8   0.020

