# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  7 06:05:29 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc3N(CC(F)(F)F)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5
#
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
 XBD  XBD  "2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one"
  ligand  66  38  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XBD
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
 XBD  N1   N  N     0  -0.461  -11.5149   -6.0999  10.8290
 XBD  C7   C  CR16  0  -0.263  -10.8301   -2.5323  11.7977
 XBD  C8   C  CR16  0  -0.399  -11.2378   -1.8354  12.9275
 XBD  N2   N  NH1   0  -0.742   -9.8788   -4.4834  10.7152
 XBD  C9   C  CR6   0   0.407  -11.1831   -2.4433  14.1849
 XBD  O1   O  O2    0  -0.461   -9.6797   -5.6475  13.1591
 XBD  C1   C  CH2   0  -0.524  -10.7380  -10.2436   8.9221
 XBD  C5   C  CR6   0   0.583  -10.4393   -5.6059  10.2185
 XBD  C6   C  CR6   0   0.196  -10.3203   -3.8138  11.8719
 XBD  N3   N  NT    0  -0.520  -11.6589   -1.8197  15.3322
 XBD  C4   C  CR6   0   0.483  -12.0106   -7.2307  10.3773
 XBD  C3   C  CR6   0   0.147  -11.4229   -7.9212   9.3150
 XBD  C2   C  CT    0   0.990  -10.4302  -10.8116  10.2925
 XBD  N4   N  NT    0  -0.410  -12.3141   -0.2696  17.6379
 XBD  N    N  NT    0  -0.591  -11.7844   -9.2432   8.9727
 XBD  C    C  C     0   0.556  -13.0656   -9.6303   8.7082
 XBD  O    O  O     0  -0.447  -13.3288  -10.7519   8.3155
 XBD  C10  C  CH2   0  -0.312  -12.2989   -0.5265  15.2017
 XBD  C11  C  CH2   0  -0.276  -13.1213   -0.2143  16.4386
 XBD  C12  C  CH3   0  -0.516  -13.0802    0.0839  18.8109
 XBD  C13  C  CH2   0  -0.281  -11.7189   -1.5827  17.7649
 XBD  C14  C  CH2   0  -0.307  -10.8703   -1.9083  16.5523
 XBD  C15  C  CR16  0  -0.501  -10.6625   -3.7472  14.2646
 XBD  C16  C  CR6   0   0.403  -10.2159   -4.4176  13.1366
 XBD  C17  C  CH3   0  -0.438   -9.5820   -6.3325  14.3901
 XBD  C18  C  CR16  0  -0.049  -10.3781   -7.2615   8.6884
 XBD  C19  C  CH3   0  -0.563  -13.4681   -7.2672  12.3069
 XBD  C20  C  CR6   0   0.303  -14.2597   -7.8322  10.0516
 XBD  C21  C  CR6   0  -0.110  -14.1605   -8.6427   8.9138
 XBD  C22  C  CR16  0  -0.284  -15.2186   -8.6885   8.0065
 XBD  C23  C  CR16  0  -0.255  -16.3679   -7.9483   8.2089
 XBD  C24  C  CR16  0  -0.245  -16.4830   -7.1837   9.3614
 XBD  C25  C  CR16  0  -0.297  -15.4420   -7.1237  10.2719
 XBD  F    F  F     0  -0.300  -11.4919  -11.3933  10.8604
 XBD  F1   F  F     0  -0.305   -9.4677  -11.7377  10.2030
 XBD  F2   F  F     0  -0.303  -10.0027   -9.8749  11.1493
 XBD  N5   N  N     0  -0.460   -9.8796   -6.1164   9.1169
 XBD  N6   N  NT    0  -0.568  -13.1795   -7.7156  10.9545
 XBD  H1   H  HCR6  0   0.258  -10.9000   -2.0540  10.8282
 XBD  H2   H  HCR6  0   0.262  -11.5942   -0.8234  12.8048
 XBD  H3   H  HNH1  0   0.398   -9.1313   -4.0811  10.1712
 XBD  H4   H  HCH2  0   0.313  -11.0365  -11.0567   8.2628
 XBD  H5   H  HCH2  0   0.311   -9.8213   -9.8206   8.5126
 XBD  H7   H  HCH2  0   0.214  -11.5636    0.2747  15.0341
 XBD  H8   H  HCH2  0   0.251  -12.9745   -0.5366  14.3467
 XBD  H9   H  HCH2  0   0.240  -13.5404    0.7890  16.3319
 XBD  H10  H  HCH2  0   0.192  -13.9718   -0.9172  16.4875
 XBD  H11  H  HCH3  0   0.233  -12.4394    0.0713  19.6939
 XBD  H12  H  HCH3  0   0.233  -13.4831    1.0925  18.7057
 XBD  H13  H  HCH3  0   0.192  -13.9242   -0.5979  18.9981
 XBD  H14  H  HCH2  0   0.193  -12.4848   -2.3680  17.8922
 XBD  H15  H  HCH2  0   0.239  -11.0831   -1.6056  18.6531
 XBD  H16  H  HCH2  0   0.254  -10.4674   -2.9105  16.6773
 XBD  H17  H  HCH2  0   0.218  -10.0160   -1.2171  16.5097
 XBD  H18  H  HCR6  0   0.284  -10.6266   -4.2447  15.2230
 XBD  H19  H  HCH3  0   0.259   -9.1295   -7.2963  14.1695
 XBD  H20  H  HCH3  0   0.229   -8.9482   -5.8028  15.1063
 XBD  H21  H  HCH3  0   0.228  -10.5627   -6.5007  14.8430
 XBD  H22  H  HCR6  0   0.286   -9.9038   -7.6920   7.8111
 XBD  H23  H  HCH3  0   0.269  -12.5870   -7.4268  12.9242
 XBD  H24  H  HCH3  0   0.238  -13.7426   -6.2129  12.3787
 XBD  H25  H  HCH3  0   0.259  -14.2786   -7.8725  12.7078
 XBD  H26  H  HCR6  0   0.265  -15.1377   -9.3226   7.1335
 XBD  H27  H  HCR6  0   0.261  -17.1741   -7.9847   7.4890
 XBD  H28  H  HCR6  0   0.267  -17.3842   -6.6154   9.5518
 XBD  H29  H  HCR6  0   0.277  -15.5531   -6.5061  11.1519

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
 XBD  O    C    double    1.217  0.020  1.217
 XBD  C22  C23  aromatic  1.382  0.020  1.382
 XBD  C22  C21  aromatic  1.395  0.020  1.395
 XBD  C23  C24  aromatic  1.388  0.020  1.388
 XBD  C    C21  single    1.489  0.020  1.489
 XBD  C    N    single    1.364  0.020  1.364
 XBD  C21  C20  aromatic  1.400  0.020  1.400
 XBD  C1   N    single    1.449  0.020  1.449
 XBD  C1   C2   single    1.515  0.020  1.515
 XBD  C24  C25  aromatic  1.384  0.020  1.384
 XBD  N    C3   single    1.413  0.020  1.413
 XBD  C18  C3   aromatic  1.385  0.020  1.385
 XBD  C18  N5   aromatic  1.320  0.020  1.320
 XBD  C3   C4   aromatic  1.397  0.020  1.397
 XBD  F1   C2   single    1.339  0.020  1.339
 XBD  C20  C25  aromatic  1.396  0.020  1.396
 XBD  C20  N6   single    1.413  0.020  1.413
 XBD  C2   F    single    1.337  0.020  1.337
 XBD  C2   F2   single    1.339  0.020  1.339
 XBD  N5   C5   aromatic  1.337  0.020  1.337
 XBD  C4   N6   single    1.391  0.020  1.391
 XBD  C4   N1   aromatic  1.315  0.020  1.315
 XBD  N6   C19  single    1.454  0.020  1.454
 XBD  C5   N1   aromatic  1.332  0.020  1.332
 XBD  C5   N2   single    1.349  0.020  1.349
 XBD  N2   C6   single    1.408  0.020  1.408
 XBD  C7   C6   aromatic  1.381  0.020  1.381
 XBD  C7   C8   aromatic  1.389  0.020  1.389
 XBD  C6   C16  aromatic  1.405  0.020  1.405
 XBD  O1   C16  single    1.342  0.020  1.342
 XBD  O1   C17  single    1.412  0.020  1.412
 XBD  C8   C9   aromatic  1.398  0.020  1.398
 XBD  C16  C15  aromatic  1.386  0.020  1.386
 XBD  C15  C9   aromatic  1.406  0.020  1.406
 XBD  C9   N3   single    1.390  0.020  1.390
 XBD  C10  N3   single    1.449  0.020  1.449
 XBD  C10  C11  single    1.518  0.020  1.518
 XBD  N3   C14  single    1.455  0.020  1.455
 XBD  C14  C13  single    1.515  0.020  1.515
 XBD  C11  N4   single    1.447  0.020  1.447
 XBD  N4   C13  single    1.447  0.020  1.447
 XBD  N4   C12  single    1.445  0.020  1.445
 XBD  C7   H1   single    0.930  0.020  1.080
 XBD  C8   H2   single    0.930  0.020  1.080
 XBD  N2   H3   single    0.860  0.020  1.020
 XBD  C1   H4   single    0.970  0.020  1.090
 XBD  C1   H5   single    0.970  0.020  1.090
 XBD  C10  H7   single    0.970  0.020  1.090
 XBD  C10  H8   single    0.970  0.020  1.090
 XBD  C11  H9   single    0.970  0.020  1.090
 XBD  C11  H10  single    0.970  0.020  1.090
 XBD  C12  H11  single    0.970  0.020  1.090
 XBD  C12  H12  single    0.970  0.020  1.090
 XBD  C12  H13  single    0.970  0.020  1.090
 XBD  C13  H14  single    0.970  0.020  1.090
 XBD  C13  H15  single    0.970  0.020  1.090
 XBD  C14  H16  single    0.970  0.020  1.090
 XBD  C14  H17  single    0.970  0.020  1.090
 XBD  C15  H18  single    0.930  0.020  1.080
 XBD  C17  H19  single    0.970  0.020  1.090
 XBD  C17  H20  single    0.970  0.020  1.090
 XBD  C17  H21  single    0.970  0.020  1.090
 XBD  C18  H22  single    0.930  0.020  1.080
 XBD  C19  H23  single    0.970  0.020  1.090
 XBD  C19  H24  single    0.970  0.020  1.090
 XBD  C19  H25  single    0.970  0.020  1.090
 XBD  C22  H26  single    0.930  0.020  1.080
 XBD  C23  H27  single    0.930  0.020  1.080
 XBD  C24  H28  single    0.930  0.020  1.080
 XBD  C25  H29  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
 XBD  C4   N1   C5   117.78  3.000
 XBD  H1   C7   C6   118.78  3.000
 XBD  H1   C7   C8   119.19  3.000
 XBD  C6   C7   C8   122.02  3.000
 XBD  H2   C8   C9   121.51  3.000
 XBD  H2   C8   C7   118.35  3.000
 XBD  C9   C8   C7   120.15  3.000
 XBD  H3   N2   C6   119.09  3.000
 XBD  H3   N2   C5   116.19  3.000
 XBD  C6   N2   C5   124.60  3.000
 XBD  C15  C9   N3   119.74  3.000
 XBD  N3   C9   C8   122.29  3.000
 XBD  C15  C9   C8   117.95  3.000
 XBD  C17  O1   C16  119.13  3.000
 XBD  H5   C1   H4   107.05  3.000
 XBD  H5   C1   N    110.66  3.000
 XBD  H4   C1   N    109.81  3.000
 XBD  H5   C1   C2   108.33  3.000
 XBD  H4   C1   C2   108.88  3.000
 XBD  N    C1   C2   111.97  3.000
 XBD  N5   C5   N2   116.55  3.000
 XBD  N2   C5   N1   118.38  3.000
 XBD  N5   C5   N1   125.05  3.000
 XBD  C16  C6   N2   120.79  3.000
 XBD  C16  C6   C7   118.32  3.000
 XBD  N2   C6   C7   120.86  3.000
 XBD  C14  N3   C10  111.66  3.000
 XBD  C14  N3   C9   118.63  3.000
 XBD  C10  N3   C9   118.52  3.000
 XBD  N6   C4   C3   119.80  3.000
 XBD  N6   C4   N1   118.30  3.000
 XBD  C3   C4   N1   121.86  3.000
 XBD  C18  C3   N    121.94  3.000
 XBD  C18  C3   C4   115.21  3.000
 XBD  N    C3   C4   122.63  3.000
 XBD  F2   C2   F1   107.28  3.000
 XBD  F2   C2   F    106.62  3.000
 XBD  F1   C2   F    107.36  3.000
 XBD  F2   C2   C1   112.41  3.000
 XBD  F    C2   C1   112.70  3.000
 XBD  F1   C2   C1   110.18  3.000
 XBD  C13  N4   C12  111.64  3.000
 XBD  C12  N4   C11  111.58  3.000
 XBD  C13  N4   C11  109.68  3.000
 XBD  C    N    C3   123.57  3.000
 XBD  C3   N    C1   118.03  3.000
 XBD  C    N    C1   118.40  3.000
 XBD  C21  C    O    119.79  3.000
 XBD  C21  C    N    118.40  3.000
 XBD  O    C    N    121.81  3.000
 XBD  H8   C10  H7   107.55  3.000
 XBD  H8   C10  C11  107.78  3.000
 XBD  H7   C10  C11  109.66  3.000
 XBD  H8   C10  N3   109.65  3.000
 XBD  H7   C10  N3   111.62  3.000
 XBD  C11  C10  N3   110.46  3.000
 XBD  H10  C11  H9   107.06  3.000
 XBD  H10  C11  C10  108.81  3.000
 XBD  H9   C11  C10  108.49  3.000
 XBD  H10  C11  N4   111.64  3.000
 XBD  H9   C11  N4   109.27  3.000
 XBD  C10  C11  N4   111.43  3.000
 XBD  H13  C12  H12  107.80  3.000
 XBD  H13  C12  H11  107.78  3.000
 XBD  H12  C12  H11  107.79  3.000
 XBD  H13  C12  N4   113.14  3.000
 XBD  H12  C12  N4   110.10  3.000
 XBD  H11  C12  N4   110.05  3.000
 XBD  H15  C13  H14  107.16  3.000
 XBD  H15  C13  C14  108.67  3.000
 XBD  H14  C13  C14  109.14  3.000
 XBD  H15  C13  N4   109.25  3.000
 XBD  H14  C13  N4   111.72  3.000
 XBD  C14  C13  N4   110.80  3.000
 XBD  H17  C14  H16  107.21  3.000
 XBD  H17  C14  C13  109.33  3.000
 XBD  H16  C14  C13  108.28  3.000
 XBD  H17  C14  N3   110.50  3.000
 XBD  H16  C14  N3   110.69  3.000
 XBD  C13  C14  N3   110.75  3.000
 XBD  H18  C15  C16  119.24  3.000
 XBD  H18  C15  C9   119.31  3.000
 XBD  C16  C15  C9   121.44  3.000
 XBD  C15  C16  C6   120.04  3.000
 XBD  C15  C16  O1   123.94  3.000
 XBD  C6   C16  O1   116.01  3.000
 XBD  H21  C17  H20  108.85  3.000
 XBD  H21  C17  H19  108.72  3.000
 XBD  H20  C17  H19  108.73  3.000
 XBD  H21  C17  O1   111.95  3.000
 XBD  H20  C17  O1   112.10  3.000
 XBD  H19  C17  O1   106.37  3.000
 XBD  H22  C18  N5   116.17  3.000
 XBD  H22  C18  C3   120.39  3.000
 XBD  N5   C18  C3   123.43  3.000
 XBD  H25  C19  H24  109.01  3.000
 XBD  H25  C19  H23  108.22  3.000
 XBD  H24  C19  H23  107.94  3.000
 XBD  H25  C19  N6   108.61  3.000
 XBD  H24  C19  N6   114.14  3.000
 XBD  H23  C19  N6   108.78  3.000
 XBD  N6   C20  C25  120.32  3.000
 XBD  N6   C20  C21  120.86  3.000
 XBD  C25  C20  C21  118.82  3.000
 XBD  C22  C21  C20  119.59  3.000
 XBD  C20  C21  C    123.24  3.000
 XBD  C22  C21  C    116.51  3.000
 XBD  H26  C22  C23  119.62  3.000
 XBD  H26  C22  C21  119.17  3.000
 XBD  C23  C22  C21  121.21  3.000
 XBD  H27  C23  C24  120.63  3.000
 XBD  H27  C23  C22  120.30  3.000
 XBD  C24  C23  C22  119.06  3.000
 XBD  H28  C24  C25  119.19  3.000
 XBD  H28  C24  C23  120.30  3.000
 XBD  C25  C24  C23  120.51  3.000
 XBD  H29  C25  C24  118.88  3.000
 XBD  H29  C25  C20  120.38  3.000
 XBD  C24  C25  C20  120.74  3.000
 XBD  C18  N5   C5   116.13  3.000
 XBD  C20  N6   C19  117.92  3.000
 XBD  C19  N6   C4   116.45  3.000
 XBD  C20  N6   C4   113.96  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
 XBD  CONST_01  C18  N5   C5   N1      0.00   0.0  0
 XBD  CONST_02  C15  C16  C6   C7      0.00   0.0  0
 XBD  CONST_03  C15  C9   C8   C7      0.00   0.0  0
 XBD  CONST_04  C16  C6   C7   C8      0.00   0.0  0
 XBD  CONST_05  C16  C15  C9   C8      0.00   0.0  0
 XBD  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 XBD  CONST_07  C6   C16  C15  C9      0.00   0.0  0
 XBD  CONST_08  C3   C18  N5   C5      0.00   0.0  0
 XBD  CONST_09  N5   C5   N1   C4      0.00   0.0  0
 XBD  CONST_10  C23  C24  C25  C20     0.00   0.0  0
 XBD  CONST_11  C24  C23  C22  C21     0.00   0.0  0
 XBD  CONST_12  C25  C24  C23  C22     0.00   0.0  0
 XBD  CONST_13  N3   C9   C8   C7    180.00   0.0  0
 XBD  CONST_14  C16  C15  C9   N3    180.00   0.0  0
 XBD  CONST_15  O1   C16  C6   C7    180.00   0.0  0
 XBD  CONST_16  N2   C6   C7   C8    180.00   0.0  0
 XBD  CONST_17  C18  N5   C5   N2    180.00   0.0  0
 XBD  CONST_18  C4   N1   C5   N2    180.00   0.0  0
 XBD  CONST_19  C15  C16  C6   N2    180.00   0.0  0
 XBD  CONST_20  O1   C16  C15  C9    180.00   0.0  0
 XBD  CONST_21  H18  C15  C9   C8    180.00   0.0  0
 XBD  CONST_22  H1   C7   C8   C9    180.00   0.0  0
 XBD  CONST_23  H22  C18  N5   C5    180.00   0.0  0
 XBD  CONST_24  H2   C8   C7   C6    180.00   0.0  0
 XBD  CONST_25  H18  C15  C16  C6    180.00   0.0  0
 XBD  CONST_26  H2   C8   C9   N3      0.00   0.0  0
 XBD  CONST_27  H18  C15  C9   N3      0.00   0.0  0
 XBD  CONST_28  H2   C8   C9   C15   180.00   0.0  0
 XBD  CONST_29  H1   C7   C6   C16   180.00   0.0  0
 XBD  CONST_30  H28  C24  C25  C20   180.00   0.0  0
 XBD  CONST_31  H27  C23  C22  C21   180.00   0.0  0
 XBD  CONST_32  H28  C24  C23  C22   180.00   0.0  0
 XBD  CONST_33  H29  C25  C24  C23   180.00   0.0  0
 XBD  CONST_34  H26  C22  C23  C24   180.00   0.0  0
 XBD  CONST_35  H27  C23  C24  C25   180.00   0.0  0
 XBD  Var_01    C10  N3   C9   C8      3.47  30.0  2
 XBD  Var_02    C14  N3   C9   C8   -137.36  30.0  2
 XBD  Var_03    C11  C10  N3   C9    162.16  30.0  1
 XBD  Var_04    C13  C14  N3   C9   -161.62  30.0  1
 XBD  Var_05    N4   C11  C10  N3     56.38  30.0  1
 XBD  Var_06    N4   C13  C14  N3    -56.90  30.0  1
 XBD  Var_07    C15  C9   N3   C10  -174.52  30.0  2
 XBD  Var_08    C13  C14  N3   C10    55.05  30.0  1
 XBD  Var_09    C13  N4   C11  C10   -58.26  30.0  1
 XBD  Var_10    C14  N3   C10  C11   -54.46  30.0  1
 XBD  Var_11    C14  C13  N4   C11    58.32  30.0  1
 XBD  Var_12    C15  C9   N3   C14    44.65  30.0  2
 XBD  Var_13    C6   N2   C5   N1      2.46  30.0  2
 XBD  Var_14    C5   N2   C6   C7   -115.79  30.0  2
 XBD  Var_15    C16  C6   N2   C5     66.15  30.0  2
 XBD  Var_16    N5   C5   N2   C6   -179.26  30.0  2
 XBD  Var_17    C12  N4   C11  C10   177.49  30.0  1
 XBD  Var_18    C14  C13  N4   C12  -177.47  30.0  1
 XBD  Var_19    H7   C10  N3   C9    -75.55  30.0  1
 XBD  Var_20    H8   C10  N3   C9     43.52  30.0  1
 XBD  Var_21    H16  C14  N3   C9    -41.52  30.0  1
 XBD  Var_22    H17  C14  N3   C9     77.08  30.0  1
 XBD  Var_23    H9   C11  C10  N3    176.72  30.0  1
 XBD  Var_24    H10  C11  C10  N3    -67.14  30.0  1
 XBD  Var_25    H14  C13  C14  N3     66.52  30.0  1
 XBD  Var_26    H15  C13  C14  N3   -176.94  30.0  1
 XBD  Var_27    H7   C10  C11  N4    -67.06  30.0  1
 XBD  Var_28    H8   C10  C11  N4    176.15  30.0  1
 XBD  Var_29    H16  C14  C13  N4   -178.43  30.0  1
 XBD  Var_30    H17  C14  C13  N4     65.08  30.0  1
 XBD  Var_31    H16  C14  N3   C10   175.15  30.0  1
 XBD  Var_32    H17  C14  N3   C10   -66.25  30.0  1
 XBD  Var_33    H14  C13  N4   C11   -63.60  30.0  1
 XBD  Var_34    H15  C13  N4   C11   178.01  30.0  1
 XBD  Var_35    H9   C11  N4   C13  -178.14  30.0  1
 XBD  Var_36    H10  C11  N4   C13    63.62  30.0  1
 XBD  Var_37    H7   C10  N3   C14    67.83  30.0  1
 XBD  Var_38    H8   C10  N3   C14  -173.10  30.0  1
 XBD  Var_39    C17  O1   C16  C6   -178.03  30.0  1
 XBD  Var_40    C17  O1   C16  C15     1.52  30.0  1
 XBD  Var_41    H3   N2   C5   N1   -173.45  30.0  2
 XBD  Var_42    H3   N2   C6   C7     60.01  30.0  2
 XBD  Var_43    H11  C12  N4   C11  -177.84  30.0  3
 XBD  Var_44    H12  C12  N4   C11   -59.16  30.0  3
 XBD  Var_45    H13  C12  N4   C11    61.53  30.0  3
 XBD  Var_46    H9   C11  N4   C12    57.61  30.0  1
 XBD  Var_47    H10  C11  N4   C12   -60.62  30.0  1
 XBD  Var_48    H14  C13  N4   C12    60.61  30.0  1
 XBD  Var_49    H15  C13  N4   C12   -57.78  30.0  1
 XBD  Var_50    H11  C12  N4   C13    59.02  30.0  3
 XBD  Var_51    H12  C12  N4   C13   177.70  30.0  3
 XBD  Var_52    H13  C12  N4   C13   -61.61  30.0  3
 XBD  Var_53    H3   N2   C6   C16  -118.05  30.0  2
 XBD  Var_54    H3   N2   C5   N5      4.83  30.0  2
 XBD  Var_55    F1   C2   C1   N     179.53  30.0  3
 XBD  Var_56    F    C2   C1   N      59.65  30.0  3
 XBD  Var_57    F2   C2   C1   N     -60.87  30.0  3
 XBD  Var_58    H19  C17  O1   C16   179.65  30.0  3
 XBD  Var_59    H20  C17  O1   C16   -61.63  30.0  3
 XBD  Var_60    H21  C17  O1   C16    61.03  30.0  3
 XBD  Var_61    H4   C1   C2   F     -61.97  30.0  3
 XBD  Var_62    H5   C1   C2   F    -178.05  30.0  3
 XBD  Var_63    H4   C1   C2   F1     57.92  30.0  3
 XBD  Var_64    H5   C1   C2   F1    -58.16  30.0  3
 XBD  Var_65    H4   C1   C2   F2    177.52  30.0  3
 XBD  Var_66    H5   C1   C2   F2     61.44  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
 XBD  plan-1  C7   0.020
 XBD  plan-1  C8   0.020
 XBD  plan-1  N2   0.020
 XBD  plan-1  C9   0.020
 XBD  plan-1  O1   0.020
 XBD  plan-1  C6   0.020
 XBD  plan-1  N3   0.020
 XBD  plan-1  C15  0.020
 XBD  plan-1  C16  0.020
 XBD  plan-1  H1   0.020
 XBD  plan-1  H2   0.020
 XBD  plan-1  H18  0.020
 XBD  plan-2  N1   0.020
 XBD  plan-2  N2   0.020
 XBD  plan-2  C5   0.020
 XBD  plan-2  C4   0.020
 XBD  plan-2  C3   0.020
 XBD  plan-2  N    0.020
 XBD  plan-2  C18  0.020
 XBD  plan-2  N5   0.020
 XBD  plan-2  N6   0.020
 XBD  plan-2  H22  0.020
 XBD  plan-3  C    0.020
 XBD  plan-3  C20  0.020
 XBD  plan-3  C21  0.020
 XBD  plan-3  C22  0.020
 XBD  plan-3  C23  0.020
 XBD  plan-3  C24  0.020
 XBD  plan-3  C25  0.020
 XBD  plan-3  N6   0.020
 XBD  plan-3  H26  0.020
 XBD  plan-3  H27  0.020
 XBD  plan-3  H28  0.020
 XBD  plan-3  H29  0.020
 XBD  plan-4  C1   0.020
 XBD  plan-4  C3   0.020
 XBD  plan-4  N    0.020
 XBD  plan-4  C    0.020
 XBD  plan-4  O    0.020
 XBD  plan-4  C21  0.020

