# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 06:23:33 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: (1~{R},9~{S})-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)Nc2cc(nn3c(C)nnc23)C(=O)N4[C@H]5CNC(=O)[C@@H]4Cc6ccccc56
#
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
 93L  93L  "(1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one"
  ligand  62  34  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_93L
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
 93L  C1   C  CR5   0   0.397  14.0306  25.3206  32.5682
 93L  C2   C  CR56  0   0.396  15.1733  23.7057  33.4459
 93L  C3   C  CR6   0   0.094  14.2262  21.9299  31.6781
 93L  N6   N  NT    0  -0.444  12.4040  20.8703  30.4683
 93L  C7   C  CH2   0  -0.451  18.3283  20.8905  35.6376
 93L  C8   C  CH2   0  -0.281  18.8377  19.5136  36.0334
 93L  C9   C  CH2   0  -0.281  16.6218  18.6143  36.0803
 93L  C10  C  CH2   0  -0.437  16.0179  19.9538  35.6901
 93L  C11  C  CH3   0  -0.516  18.3783  17.5277  37.2830
 93L  C12  C  C     0   0.541  13.7365  20.9661  30.6313
 93L  C13  C  CH1   0  -0.285  11.3901  21.3218  31.4013
 93L  C14  C  CH2   0  -0.466  10.5342  22.3812  30.7169
 93L  C15  C  CR6   0   0.054  10.0729  21.9043  29.3669
 93L  C16  C  CR16  0  -0.296   9.0185  22.5441  28.7178
 93L  C19  C  CR16  0  -0.282  10.2651  20.4114  27.4838
 93L  C20  C  CR6   0   0.121  10.6989  20.8277  28.7399
 93L  C21  C  CH1   0  -0.260  11.8312  20.0724  29.4017
 93L  C22  C  CH2   0  -0.227  11.3658  18.7585  30.0146
 93L  C23  C  C     0   0.559  10.5135  20.1660  31.8819
 93L  N7   N  NH1   0  -0.623  10.5488  19.0255  31.1798
 93L  C18  C  CR16  0  -0.258   9.2165  21.0530  26.8467
 93L  C17  C  CR16  0  -0.251   8.5891  22.1259  27.4694
 93L  O    O  O     0  -0.458  14.5496  20.3540  29.9609
 93L  N3   N  N     0  -0.280  13.7876  23.1497  31.5426
 93L  N2   N  N     0  -0.385  14.2963  23.9946  32.4462
 93L  C    C  CH3   0  -0.744  13.1106  26.0561  31.6764
 93L  C4   C  CR16  0  -0.392  15.1446  21.4730  32.6445
 93L  C5   C  CR6   0   0.414  15.6467  22.3612  33.5814
 93L  N1   N  N     0  -0.337  15.4289  24.7865  34.1371
 93L  N    N  N     0  -0.315  14.7136  25.7865  33.5833
 93L  N4   N  NH1   0  -0.679  16.5143  22.0922  34.5543
 93L  C6   C  CH1   0  -0.085  17.0173  20.7710  34.8748
 93L  N5   N  NT    0  -0.407  17.8560  18.7923  36.8197
 93L  H1   H  HCH2  0   0.251  19.0782  21.3974  35.0268
 93L  H2   H  HCH2  0   0.232  18.1748  21.4928  36.5391
 93L  H3   H  HCH2  0   0.191  19.1165  18.9530  35.1225
 93L  H4   H  HCH2  0   0.241  19.7506  19.6214  36.6235
 93L  H5   H  HCH2  0   0.240  15.9133  18.0646  36.7042
 93L  H6   H  HCH2  0   0.190  16.7787  18.0058  35.1706
 93L  H7   H  HCH2  0   0.229  15.7496  20.5138  36.5904
 93L  H8   H  HCH2  0   0.246  15.1000  19.7882  35.1218
 93L  H9   H  HCH3  0   0.232  17.6468  17.0310  37.9221
 93L  H10  H  HCH3  0   0.190  18.6319  16.8360  36.4642
 93L  H11  H  HCH3  0   0.231  19.2815  17.6884  37.8736
 93L  H12  H  HCH1  0   0.322  11.8522  21.7385  32.2932
 93L  H13  H  HCH2  0   0.281  11.1375  23.2868  30.6118
 93L  H14  H  HCH2  0   0.266   9.6818  22.6455  31.3449
 93L  H15  H  HCR6  0   0.251   8.5263  23.3780  29.2049
 93L  H16  H  HCR6  0   0.254  10.7590  19.5764  26.9994
 93L  H17  H  HCH1  0   0.307  12.6029  19.8567  28.6640
 93L  H18  H  HCH2  0   0.266  10.7798  18.1906  29.2916
 93L  H19  H  HCH2  0   0.260  12.2365  18.1549  30.2847
 93L  H20  H  HNH1  0   0.404   9.9737  18.2703  31.5249
 93L  H21  H  HCR6  0   0.255   8.8915  20.7209  25.8694
 93L  H22  H  HCR6  0   0.255   7.7668  22.6337  26.9823
 93L  H23  H  HCH3  0   0.270  13.0505  27.0949  31.9909
 93L  H24  H  HCH3  0   0.266  13.4545  26.0255  30.6420
 93L  H25  H  HCH3  0   0.268  12.1086  25.6260  31.7036
 93L  H26  H  HCR6  0   0.293  15.4231  20.4294  32.6479
 93L  H27  H  HNH1  0   0.406  16.7318  22.8407  35.1963
 93L  H28  H  HCH1  0   0.248  17.2208  20.2488  33.9333
 93L  O1   O  O     0  -0.481   9.8000  20.3297  32.8596

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
 93L  C18  C17  aromatic  1.390  0.020  1.390
 93L  C18  C19  aromatic  1.385  0.020  1.385
 93L  C17  C16  aromatic  1.385  0.020  1.385
 93L  C19  C20  aromatic  1.393  0.020  1.393
 93L  C16  C15  aromatic  1.394  0.020  1.394
 93L  C20  C15  aromatic  1.394  0.020  1.394
 93L  C20  C21  single    1.513  0.020  1.513
 93L  C15  C14  single    1.504  0.020  1.504
 93L  C21  C22  single    1.523  0.020  1.523
 93L  C21  N6   single    1.450  0.020  1.450
 93L  C22  N7   single    1.448  0.020  1.448
 93L  C14  C13  single    1.524  0.020  1.524
 93L  N6   C12  single    1.346  0.020  1.346
 93L  N6   C13  single    1.450  0.020  1.450
 93L  O    C12  double    1.219  0.020  1.219
 93L  N7   C23  single    1.340  0.020  1.340
 93L  C12  C3   single    1.505  0.020  1.505
 93L  C13  C23  single    1.528  0.020  1.528
 93L  C23  O1   double    1.221  0.020  1.221
 93L  C    C1   single    1.477  0.020  1.477
 93L  N3   C3   aromatic  1.303  0.020  1.303
 93L  N3   N2   aromatic  1.338  0.020  1.338
 93L  C3   C4   aromatic  1.409  0.020  1.409
 93L  N2   C1   aromatic  1.358  0.020  1.358
 93L  N2   C2   aromatic  1.361  0.020  1.361
 93L  C1   N    aromatic  1.309  0.020  1.309
 93L  C4   C5   aromatic  1.385  0.020  1.385
 93L  N    N1   aromatic  1.348  0.020  1.348
 93L  C2   C5   aromatic  1.432  0.020  1.432
 93L  C2   N1   aromatic  1.308  0.020  1.308
 93L  C5   N4   single    1.331  0.020  1.331
 93L  N4   C6   single    1.450  0.020  1.450
 93L  C6   C7   single    1.521  0.020  1.521
 93L  C6   C10  single    1.527  0.020  1.527
 93L  C7   C8   single    1.520  0.020  1.520
 93L  C8   N5   single    1.450  0.020  1.450
 93L  C10  C9   single    1.520  0.020  1.520
 93L  C9   N5   single    1.450  0.020  1.450
 93L  N5   C11  single    1.445  0.020  1.445
 93L  C7   H1   single    0.970  0.020  1.090
 93L  C7   H2   single    0.970  0.020  1.090
 93L  C8   H3   single    0.970  0.020  1.090
 93L  C8   H4   single    0.970  0.020  1.090
 93L  C9   H5   single    0.970  0.020  1.090
 93L  C9   H6   single    0.970  0.020  1.090
 93L  C10  H7   single    0.970  0.020  1.090
 93L  C10  H8   single    0.970  0.020  1.090
 93L  C11  H9   single    0.970  0.020  1.090
 93L  C11  H10  single    0.970  0.020  1.090
 93L  C11  H11  single    0.970  0.020  1.090
 93L  C13  H12  single    0.970  0.020  1.090
 93L  C14  H13  single    0.970  0.020  1.090
 93L  C14  H14  single    0.970  0.020  1.090
 93L  C16  H15  single    0.930  0.020  1.080
 93L  C19  H16  single    0.930  0.020  1.080
 93L  C21  H17  single    0.970  0.020  1.090
 93L  C22  H18  single    0.970  0.020  1.090
 93L  C22  H19  single    0.970  0.020  1.090
 93L  N7   H20  single    0.860  0.020  1.020
 93L  C18  H21  single    0.930  0.020  1.080
 93L  C17  H22  single    0.930  0.020  1.080
 93L  C    H23  single    0.970  0.020  1.090
 93L  C    H24  single    0.970  0.020  1.090
 93L  C    H25  single    0.970  0.020  1.090
 93L  C4   H26  single    0.930  0.020  1.080
 93L  N4   H27  single    0.860  0.020  1.020
 93L  C6   H28  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
 93L  N    C1   C    128.00  3.000
 93L  N    C1   N2   108.37  3.000
 93L  C    C1   N2   123.63  3.000
 93L  N1   C2   C5   131.39  3.000
 93L  N1   C2   N2   109.79  3.000
 93L  C5   C2   N2   118.81  3.000
 93L  C4   C3   N3   126.45  3.000
 93L  C4   C3   C12  118.78  3.000
 93L  N3   C3   C12  114.68  3.000
 93L  C21  N6   C13  111.62  3.000
 93L  C13  N6   C12  126.31  3.000
 93L  C21  N6   C12  121.30  3.000
 93L  H2   C7   H1   107.55  3.000
 93L  H2   C7   C6   109.58  3.000
 93L  H1   C7   C6   110.35  3.000
 93L  H2   C7   C8   109.32  3.000
 93L  H1   C7   C8   109.63  3.000
 93L  C6   C7   C8   110.37  3.000
 93L  H4   C8   H3   106.52  3.000
 93L  H4   C8   N5   108.78  3.000
 93L  H3   C8   N5   111.43  3.000
 93L  H4   C8   C7   109.35  3.000
 93L  H3   C8   C7   109.22  3.000
 93L  N5   C8   C7   111.40  3.000
 93L  H6   C9   H5   106.56  3.000
 93L  H6   C9   N5   111.49  3.000
 93L  H5   C9   N5   108.82  3.000
 93L  H6   C9   C10  109.28  3.000
 93L  H5   C9   C10  109.41  3.000
 93L  N5   C9   C10  111.15  3.000
 93L  H8   C10  H7   107.44  3.000
 93L  H8   C10  C6   110.70  3.000
 93L  H7   C10  C6   109.03  3.000
 93L  H8   C10  C9   109.50  3.000
 93L  H7   C10  C9   109.72  3.000
 93L  C6   C10  C9   110.40  3.000
 93L  H11  C11  H10  107.72  3.000
 93L  H11  C11  H9   107.76  3.000
 93L  H10  C11  H9   107.69  3.000
 93L  H11  C11  N5   110.12  3.000
 93L  H10  C11  N5   113.24  3.000
 93L  H9   C11  N5   110.12  3.000
 93L  O    C12  N6   123.92  3.000
 93L  O    C12  C3   119.16  3.000
 93L  N6   C12  C3   116.88  3.000
 93L  H12  C13  C23  106.00  3.000
 93L  H12  C13  C14  109.91  3.000
 93L  C23  C13  C14  110.17  3.000
 93L  H12  C13  N6   110.48  3.000
 93L  C23  C13  N6   111.59  3.000
 93L  C14  C13  N6   108.68  3.000
 93L  H14  C14  H13  106.60  3.000
 93L  H14  C14  C15  110.72  3.000
 93L  H13  C14  C15  110.21  3.000
 93L  H14  C14  C13  110.40  3.000
 93L  H13  C14  C13  108.00  3.000
 93L  C15  C14  C13  110.78  3.000
 93L  C20  C15  C16  118.99  3.000
 93L  C20  C15  C14  120.71  3.000
 93L  C16  C15  C14  120.30  3.000
 93L  H15  C16  C17  119.78  3.000
 93L  H15  C16  C15  119.17  3.000
 93L  C17  C16  C15  121.05  3.000
 93L  H16  C19  C18  119.75  3.000
 93L  H16  C19  C20  119.42  3.000
 93L  C18  C19  C20  120.83  3.000
 93L  C21  C20  C19  118.58  3.000
 93L  C21  C20  C15  121.64  3.000
 93L  C19  C20  C15  119.77  3.000
 93L  H17  C21  C22  108.56  3.000
 93L  H17  C21  C20  109.44  3.000
 93L  C22  C21  C20  112.21  3.000
 93L  H17  C21  N6   109.10  3.000
 93L  C22  C21  N6   107.42  3.000
 93L  C20  C21  N6   110.04  3.000
 93L  H19  C22  H18  107.71  3.000
 93L  H19  C22  N7   110.63  3.000
 93L  H18  C22  N7   109.06  3.000
 93L  H19  C22  C21  109.42  3.000
 93L  H18  C22  C21  110.29  3.000
 93L  N7   C22  C21  109.71  3.000
 93L  N7   C23  O1   123.30  3.000
 93L  O1   C23  C13  119.04  3.000
 93L  N7   C23  C13  117.64  3.000
 93L  H20  N7   C23  116.26  3.000
 93L  H20  N7   C22  117.28  3.000
 93L  C23  N7   C22  126.41  3.000
 93L  H21  C18  C17  120.39  3.000
 93L  H21  C18  C19  120.06  3.000
 93L  C17  C18  C19  119.56  3.000
 93L  H22  C17  C18  120.23  3.000
 93L  H22  C17  C16  119.97  3.000
 93L  C18  C17  C16  119.80  3.000
 93L  N2   N3   C3   113.14  3.000
 93L  N3   N2   C2   127.39  3.000
 93L  C2   N2   C1   105.51  3.000
 93L  N3   N2   C1   127.10  3.000
 93L  H25  C    H24  107.59  3.000
 93L  H25  C    H23  108.59  3.000
 93L  H24  C    H23  108.58  3.000
 93L  H25  C    C1   111.15  3.000
 93L  H24  C    C1   111.24  3.000
 93L  H23  C    C1   109.61  3.000
 93L  H26  C4   C5   121.60  3.000
 93L  H26  C4   C3   118.91  3.000
 93L  C5   C4   C3   119.48  3.000
 93L  N4   C5   C4   126.95  3.000
 93L  N4   C5   C2   118.32  3.000
 93L  C4   C5   C2   114.72  3.000
 93L  N    N1   C2   106.98  3.000
 93L  N1   N    C1   109.34  3.000
 93L  H27  N4   C6   117.41  3.000
 93L  H27  N4   C5   117.09  3.000
 93L  C6   N4   C5   124.89  3.000
 93L  H28  C6   N4   107.99  3.000
 93L  H28  C6   C10  108.99  3.000
 93L  N4   C6   C10  112.26  3.000
 93L  H28  C6   C7   107.95  3.000
 93L  C10  C6   C7   109.78  3.000
 93L  N4   C6   C7   109.77  3.000
 93L  C11  N5   C9   111.34  3.000
 93L  C11  N5   C8   111.38  3.000
 93L  C9   N5   C8   111.15  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
 93L  CONST_01  C3   N3   N2   C1    180.00   0.0  0
 93L  CONST_02  C5   C2   N2   C1    180.00   0.0  0
 93L  CONST_03  N1   C2   N2   C1      0.00   0.0  0
 93L  CONST_04  C2   N1   N    C1      0.00   0.0  0
 93L  CONST_05  C3   N3   N2   C2      0.00   0.0  0
 93L  CONST_06  N    C1   N2   C2      0.00   0.0  0
 93L  CONST_07  C3   C4   C5   C2      0.00   0.0  0
 93L  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 93L  CONST_09  C18  C19  C20  C15     0.00   0.0  0
 93L  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 93L  CONST_11  C19  C20  C15  C16     0.00   0.0  0
 93L  CONST_12  C17  C18  C19  C20     0.00   0.0  0
 93L  CONST_13  C17  C16  C15  C20     0.00   0.0  0
 93L  CONST_14  C5   C4   C3   N3      0.00   0.0  0
 93L  CONST_15  N    C1   N2   N3    180.00   0.0  0
 93L  CONST_16  C5   C2   N2   N3      0.00   0.0  0
 93L  CONST_17  N1   C2   N2   N3    180.00   0.0  0
 93L  CONST_18  C4   C3   N3   N2      0.00   0.0  0
 93L  CONST_19  N1   N    C1   N2      0.00   0.0  0
 93L  CONST_20  C4   C5   C2   N2      0.00   0.0  0
 93L  CONST_21  N    N1   C2   N2      0.00   0.0  0
 93L  CONST_22  N1   C2   C5   C4    180.00   0.0  0
 93L  CONST_23  N    N1   C2   C5    180.00   0.0  0
 93L  CONST_24  C    C1   N2   C2    180.00   0.0  0
 93L  CONST_25  N4   C5   C4   C3    180.00   0.0  0
 93L  CONST_26  N2   N3   C3   C12   180.00   0.0  0
 93L  CONST_27  C5   C4   C3   C12   180.00   0.0  0
 93L  CONST_28  C    C1   N2   N3      0.00   0.0  0
 93L  CONST_29  N4   C5   C2   N2    180.00   0.0  0
 93L  CONST_30  N1   N    C1   C     180.00   0.0  0
 93L  CONST_31  N4   C5   C2   N1      0.00   0.0  0
 93L  CONST_32  C21  N6   C12  C3    180.00   0.0  0
 93L  CONST_34  C6   N4   C5   C2    180.00   0.0  0
 93L  CONST_35  C6   N4   C5   C4      0.00   0.0  0
 93L  CONST_36  H26  C4   C5   C2    180.00   0.0  0
 93L  CONST_37  H15  C16  C15  C14     0.00   0.0  0
 93L  CONST_38  H22  C17  C16  C15   180.00   0.0  0
 93L  CONST_39  H16  C19  C20  C15   180.00   0.0  0
 93L  CONST_40  H21  C18  C17  C16   180.00   0.0  0
 93L  CONST_41  H22  C17  C18  C19   180.00   0.0  0
 93L  CONST_42  H21  C18  C19  C20   180.00   0.0  0
 93L  CONST_43  H15  C16  C15  C20   180.00   0.0  0
 93L  CONST_44  H16  C19  C20  C21     0.00   0.0  0
 93L  CONST_45  H15  C16  C17  C18   180.00   0.0  0
 93L  CONST_46  H16  C19  C18  C17   180.00   0.0  0
 93L  CONST_47  H26  C4   C3   N3    180.00   0.0  0
 93L  CONST_48  O    C12  N6   C13   180.00   0.0  0
 93L  CONST_49  O    C12  N6   C21     0.00   0.0  0
 93L  CONST_50  H27  N4   C5   C2      0.00   0.0  0
 93L  CONST_51  H27  N4   C5   C4    180.00   0.0  0
 93L  Var_01    C9   N5   C8   C7     59.67  30.0  1
 93L  Var_02    C10  C9   N5   C8    -59.70  30.0  1
 93L  Var_03    C16  C15  C14  C13   163.50  30.0  1
 93L  Var_04    C20  C15  C14  C13   -17.14  30.0  1
 93L  Var_05    C22  N7   C23  C13     1.58  30.0  2
 93L  Var_06    C23  N7   C22  C21   -19.14  30.0  3
 93L  Var_07    N5   C8   C7   C6    -56.83  30.0  1
 93L  Var_08    N5   C9   C10  C6     56.97  30.0  1
 93L  Var_09    N3   C3   C12  N6    -54.74  30.0  2
 93L  Var_10    C4   C3   C12  N6    128.58  30.0  2
 93L  Var_11    C11  N5   C8   C7   -175.54  30.0  1
 93L  Var_12    C11  N5   C9   C10   175.48  30.0  1
 93L  Var_13    O1   C23  N7   C22  -179.99  30.0  2
 93L  Var_14    H5   C9   N5   C8    179.74  30.0  1
 93L  Var_15    H6   C9   N5   C8     62.49  30.0  1
 93L  Var_16    H3   C8   N5   C9    -62.58  30.0  1
 93L  Var_17    H4   C8   N5   C9   -179.73  30.0  1
 93L  Var_18    H20  N7   C23  C13   178.98  30.0  2
 93L  Var_19    H13  C14  C15  C16   -77.03  30.0  1
 93L  Var_20    H14  C14  C15  C16    40.67  30.0  1
 93L  Var_21    H13  C14  C15  C20   102.33  30.0  1
 93L  Var_22    H14  C14  C15  C20  -139.98  30.0  1
 93L  Var_23    H20  N7   C22  C21   163.48  30.0  3
 93L  Var_24    H18  C22  N7   C23  -140.04  30.0  3
 93L  Var_25    H19  C22  N7   C23   101.67  30.0  3
 93L  Var_26    H3   C8   C7   C6     66.69  30.0  1
 93L  Var_27    H4   C8   C7   C6   -177.10  30.0  1
 93L  Var_28    H5   C9   C10  C6    177.18  30.0  1
 93L  Var_29    H6   C9   C10  C6    -66.50  30.0  1
 93L  Var_30    H1   C7   C8   N5   -178.58  30.0  1
 93L  Var_31    H2   C7   C8   N5     63.76  30.0  1
 93L  Var_32    H7   C10  C9   N5    -63.22  30.0  1
 93L  Var_33    H8   C10  C9   N5    179.09  30.0  1
 93L  Var_34    N3   C3   C12  O     123.15  30.0  2
 93L  Var_35    C4   C3   C12  O     -53.53  30.0  2
 93L  Var_36    H9   C11  N5   C8    176.52  30.0  3
 93L  Var_37    H10  C11  N5   C8    -62.85  30.0  3
 93L  Var_38    H11  C11  N5   C8     57.82  30.0  3
 93L  Var_39    H9   C11  N5   C9    -58.79  30.0  3
 93L  Var_40    H10  C11  N5   C9     61.84  30.0  3
 93L  Var_41    H11  C11  N5   C9   -177.49  30.0  3
 93L  Var_42    H3   C8   N5   C11    62.21  30.0  1
 93L  Var_43    H4   C8   N5   C11   -54.94  30.0  1
 93L  Var_44    H5   C9   N5   C11    54.93  30.0  1
 93L  Var_45    H6   C9   N5   C11   -62.32  30.0  1
 93L  Var_46    H26  C4   C3   C12    -3.94  30.0  1
 93L  Var_47    H20  N7   C23  O1     -2.59  30.0  2
 93L  Var_48    H23  C    C1   N2    178.80  30.0  2
 93L  Var_49    H24  C    C1   N2    -61.12  30.0  2
 93L  Var_50    H25  C    C1   N2     58.75  30.0  2
 93L  Var_51    H23  C    C1   N      -0.92  30.0  2
 93L  Var_52    H24  C    C1   N     119.17  30.0  2
 93L  Var_53    H25  C    C1   N    -120.96  30.0  2
 93L  Var_54    H26  C4   C5   N4      1.30  30.0  1

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
 93L  chir_01  C13  C14  N6   C23  positiv
 93L  chir_02  C21  N6   C20  C22  positiv
 93L  chir_03  C6   N4   C7   C10  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
 93L  plan-1  C1   0.020
 93L  plan-1  C2   0.020
 93L  plan-1  N3   0.020
 93L  plan-1  N2   0.020
 93L  plan-1  C    0.020
 93L  plan-1  C5   0.020
 93L  plan-1  N1   0.020
 93L  plan-1  N    0.020
 93L  plan-2  C14  0.020
 93L  plan-2  C15  0.020
 93L  plan-2  C16  0.020
 93L  plan-2  C19  0.020
 93L  plan-2  C20  0.020
 93L  plan-2  C21  0.020
 93L  plan-2  C18  0.020
 93L  plan-2  C17  0.020
 93L  plan-2  H15  0.020
 93L  plan-2  H16  0.020
 93L  plan-2  H21  0.020
 93L  plan-2  H22  0.020
 93L  plan-3  C3   0.020
 93L  plan-3  N6   0.020
 93L  plan-3  C12  0.020
 93L  plan-3  C13  0.020
 93L  plan-3  C21  0.020
 93L  plan-3  O    0.020
 93L  plan-4  C5   0.020
 93L  plan-4  N4   0.020
 93L  plan-4  C6   0.020
 93L  plan-4  H27  0.020
 93L  plan-5  C13  0.020
 93L  plan-5  C23  0.020
 93L  plan-5  N7   0.020
 93L  plan-5  O1   0.020

