# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 23:09:20 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: 7-(cyclopropylamino)-5-[5-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1-(2-piperidin-1-ylethyl)-1,2,3-triazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4
#
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
 S92  S92  "7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile"
  ligand  61  35  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S92
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
 S92  C1   C  CR16  0   0.050  -16.6809  65.0149  -3.5013
 S92  C2   C  CR6   0  -0.133  -16.3495  66.3110  -3.2648
 S92  C3   C  CR16  0  -0.109  -16.0243  67.1154  -4.3907
 S92  N6   N  N     0  -0.457  -21.0425  68.8163  -2.6676
 S92  C8   C  CH2   0  -0.280  -14.2002  64.6677  -0.8147
 S92  C9   C  CH2   0  -0.284  -13.8869  64.7045   1.5753
 S92  C10  C  CH2   0  -0.434  -14.5930  64.5768   2.9166
 S92  C11  C  CH2   0  -0.438  -15.2111  63.1941   3.0761
 S92  C12  C  CH2   0  -0.435  -16.0925  62.8762   1.8752
 S92  C13  C  CH2   0  -0.279  -15.3250  63.0637   0.5760
 S92  C14  C  CR6   0   0.177  -18.6770  68.0364  -1.7433
 S92  C15  C  CR16  0  -0.447  -19.5175  68.7838  -0.9110
 S92  C16  C  CR6   0   0.723  -20.7493  69.2032  -1.3938
 S92  C19  C  CH2   0  -0.483  -20.4508  71.4379   0.8742
 S92  C20  C  CR15  0   0.036  -22.0596  68.5642  -4.4923
 S92  C21  C  CR5   0  -0.341  -20.8296  67.8957  -4.6420
 S92  C22  C  CSP   0  -0.013  -20.3232  67.1973  -5.7487
 S92  N8   N  NS    0  -0.263  -19.8922  66.6197  -6.6512
 S92  N7   N  N     0  -0.299  -22.1877  69.1164  -3.3090
 S92  C23  C  CR56  0   0.671  -20.1693  68.0752  -3.4204
 S92  N5   N  NH1   0  -0.667  -21.6517  69.9375  -0.7517
 S92  C17  C  CH1   0  -0.110  -21.4739  70.3787   0.5926
 S92  C18  C  CH2   0  -0.504  -21.9088  71.7673   0.9228
 S92  N9   N  N     0  -0.487  -18.9879  67.6799  -2.9826
 S92  C6   C  CR5   0   0.066  -17.3686  67.6147  -1.2623
 S92  N1   N  N     0  -0.312  -16.8965  67.9324  -0.0382
 S92  N2   N  N     0  -0.072  -15.7158  67.4495   0.0956
 S92  N3   N  NR5   0  -0.301  -15.3970  66.8192  -1.0237
 S92  C5   C  CR5   0   0.389  -16.4008  66.8794  -1.9178
 S92  N    N  NR16  0  -0.664  -16.6907  64.5195  -4.7550
 S92  C4   C  CR16  0  -0.463  -16.0380  66.6080  -5.6481
 S92  C    C  CR6   0   0.539  -16.3900  65.2339  -5.9045
 S92  O    O  O     0  -0.489  -16.4374  64.6971  -7.0037
 S92  N4   N  NT    0  -0.414  -14.7915  64.4118   0.4760
 S92  H1   H  HCR6  0   0.318  -16.9690  64.3267  -2.7184
 S92  H3   H  HCR6  0   0.274  -15.7688  68.1561  -4.2344
 S92  H4   H  HCH2  0   0.290  -13.7612  66.2792  -2.1711
 S92  H5   H  HCH2  0   0.287  -13.4231  66.6814  -0.4969
 S92  H6   H  HCH2  0   0.246  -14.8076  64.1762  -1.5773
 S92  H7   H  HCH2  0   0.222  -13.1843  64.2528  -0.9178
 S92  H9   H  HCH2  0   0.236  -13.4998  65.7197   1.4681
 S92  H10  H  HCH2  0   0.229  -13.8798  64.7782   3.7189
 S92  H11  H  HCH2  0   0.214  -15.3725  65.3418   2.9830
 S92  H12  H  HCH2  0   0.230  -15.7843  63.1322   4.0037
 S92  H13  H  HCH2  0   0.210  -14.4138  62.4466   3.1500
 S92  H14  H  HCH2  0   0.214  -16.9635  63.5384   1.8719
 S92  H15  H  HCH2  0   0.229  -16.4686  61.8523   1.9280
 S92  H16  H  HCH2  0   0.235  -15.9899  62.8902  -0.2741
 S92  H17  H  HCH2  0   0.186  -14.5248  62.3048   0.5119
 S92  H18  H  HCR6  0   0.297  -19.2141  69.0389   0.0920
 S92  H19  H  HCH2  0   0.265  -19.8992  71.3642   1.8018
 S92  H20  H  HCH2  0   0.266  -19.8785  71.8120   0.0350
 S92  H21  H  HCR5  0   0.296  -22.8489  68.6524  -5.2232
 S92  H23  H  HNH1  0   0.422  -22.5353  70.1076  -1.2115
 S92  H24  H  HCH1  0   0.284  -21.6234  69.6134   1.3485
 S92  H25  H  HCH2  0   0.266  -22.3157  72.3678   0.1190
 S92  H26  H  HCH2  0   0.267  -22.3770  71.9247   1.8849
 S92  H27  H  HCR6  0   0.277  -15.7906  67.2273  -6.4992
 S92  H2   H  HNR6  0   0.425  -16.9486  63.5488  -4.8796
 S92  C7   C  CH2   0  -0.347  -14.1157  66.1525  -1.1485
 S92  H8   H  HCH2  0   0.188  -13.0121  64.0295   1.5565

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
 S92  O    C    double    1.224  0.020  1.224
 S92  N8   C22  triple    1.155  0.020  1.155
 S92  C22  C21  single    1.403  0.020  1.403
 S92  C    C4   single    1.441  0.020  1.441
 S92  C    N    single    1.386  0.020  1.386
 S92  C4   C3   double    1.356  0.020  1.356
 S92  N    C1   single    1.348  0.020  1.348
 S92  C21  C20  aromatic  1.408  0.020  1.408
 S92  C21  C23  aromatic  1.400  0.020  1.400
 S92  C20  N7   aromatic  1.312  0.020  1.312
 S92  C3   C2   single    1.421  0.020  1.421
 S92  C1   C2   double    1.358  0.020  1.358
 S92  C23  N9   aromatic  1.320  0.020  1.320
 S92  C23  N6   aromatic  1.371  0.020  1.371
 S92  N7   N6   aromatic  1.346  0.020  1.346
 S92  C2   C5   single    1.463  0.020  1.463
 S92  N9   C14  aromatic  1.326  0.020  1.326
 S92  N6   C16  aromatic  1.363  0.020  1.363
 S92  C5   C6   aromatic  1.381  0.020  1.381
 S92  C5   N3   aromatic  1.346  0.020  1.346
 S92  C14  C6   single    1.456  0.020  1.456
 S92  C14  C15  aromatic  1.399  0.020  1.399
 S92  C16  C15  aromatic  1.388  0.020  1.388
 S92  C16  N5   single    1.329  0.020  1.329
 S92  C6   N1   aromatic  1.350  0.020  1.350
 S92  C7   N3   single    1.450  0.020  1.450
 S92  C7   C8   single    1.524  0.020  1.524
 S92  N3   N2   aromatic  1.324  0.020  1.324
 S92  N5   C17  single    1.426  0.020  1.426
 S92  C8   N4   single    1.443  0.020  1.443
 S92  N1   N2   aromatic  1.283  0.020  1.283
 S92  C17  C19  single    1.499  0.020  1.499
 S92  C17  C18  single    1.492  0.020  1.492
 S92  N4   C13  single    1.453  0.020  1.453
 S92  N4   C9   single    1.453  0.020  1.453
 S92  C19  C18  single    1.496  0.020  1.496
 S92  C13  C12  single    1.521  0.020  1.521
 S92  C9   C10  single    1.521  0.020  1.521
 S92  C12  C11  single    1.523  0.020  1.523
 S92  C10  C11  single    1.523  0.020  1.523
 S92  C1   H1   single    0.930  0.020  1.080
 S92  C3   H3   single    0.930  0.020  1.080
 S92  C7   H4   single    0.970  0.020  1.090
 S92  C7   H5   single    0.970  0.020  1.090
 S92  C8   H6   single    0.970  0.020  1.090
 S92  C8   H7   single    0.970  0.020  1.090
 S92  C9   H8   single    0.970  0.020  1.090
 S92  C9   H9   single    0.970  0.020  1.090
 S92  C10  H10  single    0.970  0.020  1.090
 S92  C10  H11  single    0.970  0.020  1.090
 S92  C11  H12  single    0.970  0.020  1.090
 S92  C11  H13  single    0.970  0.020  1.090
 S92  C12  H14  single    0.970  0.020  1.090
 S92  C12  H15  single    0.970  0.020  1.090
 S92  C13  H16  single    0.970  0.020  1.090
 S92  C13  H17  single    0.970  0.020  1.090
 S92  C15  H18  single    0.930  0.020  1.080
 S92  C19  H19  single    0.970  0.020  1.090
 S92  C19  H20  single    0.970  0.020  1.090
 S92  C20  H21  single    0.930  0.020  1.080
 S92  N5   H23  single    0.860  0.020  1.020
 S92  C17  H24  single    0.970  0.020  1.090
 S92  C18  H25  single    0.970  0.020  1.090
 S92  C18  H26  single    0.970  0.020  1.090
 S92  C4   H27  single    0.930  0.020  1.080
 S92  N    H2   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
 S92  H1   C1   N    115.94  3.000
 S92  H1   C1   C2   123.10  3.000
 S92  N    C1   C2   120.95  3.000
 S92  C5   C2   C3   121.16  3.000
 S92  C5   C2   C1   121.49  3.000
 S92  C3   C2   C1   117.25  3.000
 S92  H3   C3   C4   119.72  3.000
 S92  H3   C3   C2   118.92  3.000
 S92  C4   C3   C2   121.36  3.000
 S92  C23  N6   N7   113.63  3.000
 S92  N7   N6   C16  124.39  3.000
 S92  C23  N6   C16  121.99  3.000
 S92  H7   C8   H6   106.14  3.000
 S92  H7   C8   N4   113.25  3.000
 S92  H6   C8   N4   108.49  3.000
 S92  H7   C8   C7   107.16  3.000
 S92  H6   C8   C7   108.44  3.000
 S92  N4   C8   C7   113.05  3.000
 S92  H9   C9   H8   106.60  3.000
 S92  H9   C9   N4   109.49  3.000
 S92  H8   C9   N4   110.90  3.000
 S92  H9   C9   C10  109.22  3.000
 S92  H8   C9   C10  109.34  3.000
 S92  N4   C9   C10  111.16  3.000
 S92  H11  C10  H10  106.95  3.000
 S92  H11  C10  C11  109.84  3.000
 S92  H10  C10  C11  110.82  3.000
 S92  H11  C10  C9   108.99  3.000
 S92  H10  C10  C9   109.21  3.000
 S92  C11  C10  C9   110.92  3.000
 S92  H13  C11  H12  106.62  3.000
 S92  H13  C11  C12  109.39  3.000
 S92  H12  C11  C12  110.74  3.000
 S92  H13  C11  C10  109.34  3.000
 S92  H12  C11  C10  110.70  3.000
 S92  C12  C11  C10  109.98  3.000
 S92  H15  C12  H14  107.06  3.000
 S92  H15  C12  C13  109.32  3.000
 S92  H14  C12  C13  108.94  3.000
 S92  H15  C12  C11  110.90  3.000
 S92  H14  C12  C11  109.68  3.000
 S92  C13  C12  C11  110.85  3.000
 S92  H17  C13  H16  106.65  3.000
 S92  H17  C13  N4   111.56  3.000
 S92  H16  C13  N4   108.49  3.000
 S92  H17  C13  C12  109.29  3.000
 S92  H16  C13  C12  109.74  3.000
 S92  N4   C13  C12  111.01  3.000
 S92  C6   C14  N9   116.19  3.000
 S92  C6   C14  C15  119.86  3.000
 S92  N9   C14  C15  123.95  3.000
 S92  H18  C15  C16  120.11  3.000
 S92  H18  C15  C14  120.71  3.000
 S92  C16  C15  C14  119.18  3.000
 S92  N5   C16  C15  126.99  3.000
 S92  N5   C16  N6   117.53  3.000
 S92  C15  C16  N6   115.47  3.000
 S92  H20  C19  H19  114.76  3.000
 S92  H20  C19  C18  117.68  3.000
 S92  H19  C19  C18  118.96  3.000
 S92  H20  C19  C17  117.34  3.000
 S92  H19  C19  C17  117.44  3.000
 S92  C18  C19  C17   59.77  3.000
 S92  H21  C20  N7   120.33  3.000
 S92  H21  C20  C21  127.27  3.000
 S92  N7   C20  C21  112.40  3.000
 S92  C23  C21  C22  125.57  3.000
 S92  C23  C21  C20  104.97  3.000
 S92  C22  C21  C20  129.46  3.000
 S92  N8   C22  C21  180.00  3.000
 S92  C20  N7   N6   104.64  3.000
 S92  N9   C23  C21  132.29  3.000
 S92  N9   C23  N6   123.35  3.000
 S92  C21  C23  N6   104.36  3.000
 S92  H23  N5   C17  119.07  3.000
 S92  H23  N5   C16  117.85  3.000
 S92  C17  N5   C16  122.80  3.000
 S92  H24  C17  C18  117.49  3.000
 S92  H24  C17  N5   114.89  3.000
 S92  C18  C17  N5   117.40  3.000
 S92  H24  C17  C19  117.46  3.000
 S92  C18  C17  C19   59.99  3.000
 S92  N5   C17  C19  118.74  3.000
 S92  H26  C18  H25  114.65  3.000
 S92  H26  C18  C17  117.29  3.000
 S92  H25  C18  C17  117.47  3.000
 S92  H26  C18  C19  118.89  3.000
 S92  H25  C18  C19  117.67  3.000
 S92  C17  C18  C19   60.24  3.000
 S92  C23  N9   C14  116.04  3.000
 S92  C5   C6   N1   108.10  3.000
 S92  N1   C6   C14  123.06  3.000
 S92  C5   C6   C14  128.83  3.000
 S92  N2   N1   C6   109.14  3.000
 S92  N3   N2   N1   108.23  3.000
 S92  C5   N3   N2   111.16  3.000
 S92  N2   N3   C7   120.31  3.000
 S92  C5   N3   C7   128.51  3.000
 S92  N3   C5   C6   103.37  3.000
 S92  N3   C5   C2   124.63  3.000
 S92  C6   C5   C2   131.95  3.000
 S92  H2   N    C    116.58  3.000
 S92  H2   N    C1   117.96  3.000
 S92  C    N    C1   125.46  3.000
 S92  H27  C4   C    117.50  3.000
 S92  H27  C4   C3   120.89  3.000
 S92  C    C4   C3   121.61  3.000
 S92  O    C    C4   125.96  3.000
 S92  C4   C    N    113.37  3.000
 S92  O    C    N    120.67  3.000
 S92  C13  N4   C9   111.30  3.000
 S92  C9   N4   C8   112.70  3.000
 S92  C13  N4   C8   112.12  3.000
 S92  H5   C7   H4   107.36  3.000
 S92  H5   C7   N3   106.70  3.000
 S92  H4   C7   N3   108.35  3.000
 S92  H5   C7   C8   112.19  3.000
 S92  H4   C7   C8   109.69  3.000
 S92  N3   C7   C8   112.34  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
 S92  CONST_01  C20  C21  C23  N6      0.00   0.0  0
 S92  CONST_02  C14  N9   C23  N6      0.00   0.0  0
 S92  CONST_03  C21  C20  N7   N6      0.00   0.0  0
 S92  CONST_04  C14  C15  C16  N6      0.00   0.0  0
 S92  CONST_05  C21  C23  N9   C14   180.00   0.0  0
 S92  CONST_06  N3   C5   C6   C14   180.00   0.0  0
 S92  CONST_07  N2   N1   C6   C14   180.00   0.0  0
 S92  CONST_08  C23  N9   C14  C15     0.00   0.0  0
 S92  CONST_09  C5   C6   C14  C15   180.00   0.0  0
 S92  CONST_10  N1   C6   C14  C15     0.00   0.0  0
 S92  CONST_11  C23  N6   C16  C15     0.00   0.0  0
 S92  CONST_12  N7   N6   C16  C15   180.00   0.0  0
 S92  CONST_13  C21  C23  N6   C16   180.00   0.0  0
 S92  CONST_14  N9   C23  N6   C16     0.00   0.0  0
 S92  CONST_15  C20  N7   N6   C16   180.00   0.0  0
 S92  CONST_16  N9   C14  C15  C16     0.00   0.0  0
 S92  CONST_17  C6   C14  C15  C16   180.00   0.0  0
 S92  CONST_18  N9   C23  C21  C20   180.00   0.0  0
 S92  CONST_19  C23  N6   N7   C20     0.00   0.0  0
 S92  CONST_20  N7   N6   C23  C21     0.00   0.0  0
 S92  CONST_21  C23  C21  C20  N7      0.00   0.0  0
 S92  CONST_22  N9   C23  N6   N7    180.00   0.0  0
 S92  CONST_23  C6   C14  N9   C23   180.00   0.0  0
 S92  CONST_24  C5   C6   C14  N9      0.00   0.0  0
 S92  CONST_25  N1   C6   C14  N9    180.00   0.0  0
 S92  CONST_26  N2   N3   C5   C6      0.00   0.0  0
 S92  CONST_27  N3   N2   N1   C6      0.00   0.0  0
 S92  CONST_28  N3   C5   C6   N1      0.00   0.0  0
 S92  CONST_29  C5   N3   N2   N1      0.00   0.0  0
 S92  CONST_30  C5   C6   N1   N2      0.00   0.0  0
 S92  CONST_31  C14  C6   C5   C2      0.00   0.0  0
 S92  CONST_32  N1   C6   C5   C2    180.00   0.0  0
 S92  CONST_33  N2   N3   C5   C2    180.00   0.0  0
 S92  CONST_34  C4   C    N    C1      0.00   0.0  0
 S92  CONST_35  C7   N3   C5   C2      0.00   0.0  0
 S92  CONST_36  C22  C21  C23  N6    180.00   0.0  0
 S92  CONST_37  C6   C5   N3   C7    180.00   0.0  0
 S92  CONST_38  N1   N2   N3   C7    180.00   0.0  0
 S92  CONST_39  N5   C16  C15  C14   180.00   0.0  0
 S92  CONST_40  N7   C20  C21  C22   180.00   0.0  0
 S92  CONST_41  N9   C23  C21  C22     0.00   0.0  0
 S92  CONST_42  N5   C16  N6   N7      0.00   0.0  0
 S92  CONST_43  N5   C16  N6   C23   180.00   0.0  0
 S92  CONST_44  C17  N5   C16  N6    180.00   0.0  0
 S92  CONST_45  C17  N5   C16  C15     0.00   0.0  0
 S92  CONST_46  O    C    N    C1    180.00   0.0  0
 S92  CONST_47  H21  C20  N7   N6    180.00   0.0  0
 S92  CONST_48  H18  C15  C16  N6    180.00   0.0  0
 S92  CONST_49  H21  C20  C21  C23   180.00   0.0  0
 S92  CONST_50  H18  C15  C14  N9    180.00   0.0  0
 S92  CONST_51  H18  C15  C14  C6      0.00   0.0  0
 S92  CONST_52  H2   N    C    C4    180.00   0.0  0
 S92  CONST_53  H23  N5   C16  N6      0.00   0.0  0
 S92  CONST_54  H23  N5   C16  C15   180.00   0.0  0
 S92  CONST_55  H2   N    C    O       0.00   0.0  0
 S92  Var_01    C4   C3   C2   C1     -0.32  30.0  1
 S92  Var_02    C6   C5   C2   C1    -96.37  30.0  2
 S92  Var_03    N3   C5   C2   C1     86.58  30.0  2
 S92  Var_04    C    C4   C3   C2      0.38  30.0  1
 S92  Var_05    C    N    C1   C2     -0.52  30.0  1
 S92  Var_06    N    C    C4   C3     -0.46  30.0  1
 S92  Var_07    N    C1   C2   C3      0.37  30.0  1
 S92  Var_08    C6   C5   C2   C3     79.96  30.0  2
 S92  Var_09    N3   C5   C2   C3    -97.09  30.0  2
 S92  Var_10    C12  C13  N4   C9     59.80  30.0  1
 S92  Var_11    C12  C11  C10  C9    -52.77  30.0  1
 S92  Var_12    C13  N4   C9   C10   -59.56  30.0  1
 S92  Var_13    C13  C12  C11  C10    53.05  30.0  1
 S92  Var_14    N4   C13  C12  C11   -56.67  30.0  1
 S92  Var_15    N4   C9   C10  C11    56.16  30.0  1
 S92  Var_16    C4   C3   C2   C5   -176.80  30.0  1
 S92  Var_17    N    C1   C2   C5    176.83  30.0  1
 S92  Var_18    O    C    C4   C3    179.46  30.0  1
 S92  Var_19    C12  C13  N4   C8   -172.93  30.0  1
 S92  Var_20    C10  C9   N4   C8    173.48  30.0  1
 S92  Var_21    C19  C17  N5   C16    70.77  30.0  3
 S92  Var_22    C18  C17  N5   C16   139.78  30.0  3
 S92  Var_23    N5   C17  C18  C19  -109.02  30.0  1
 S92  Var_24    H3   C3   C2   C1    179.19  30.0  1
 S92  Var_25    H27  C4   C3   C2    179.92  30.0  1
 S92  Var_26    H2   N    C1   C2   -179.73  30.0  1
 S92  Var_27    H1   C1   C2   C3   -178.37  30.0  1
 S92  Var_28    H16  C13  N4   C9   -179.54  30.0  1
 S92  Var_29    H17  C13  N4   C9    -62.35  30.0  1
 S92  Var_30    H12  C11  C10  C9   -175.47  30.0  1
 S92  Var_31    H13  C11  C10  C9     67.35  30.0  1
 S92  Var_32    H14  C12  C11  C10   -67.28  30.0  1
 S92  Var_33    H15  C12  C11  C10   174.67  30.0  1
 S92  Var_34    H16  C13  C12  C11  -176.59  30.0  1
 S92  Var_35    H17  C13  C12  C11    66.79  30.0  1
 S92  Var_36    H8   C9   C10  C11   -66.62  30.0  1
 S92  Var_37    H9   C9   C10  C11   177.09  30.0  1
 S92  Var_38    H10  C10  C11  C12  -174.26  30.0  1
 S92  Var_39    H11  C10  C11  C12    67.78  30.0  1
 S92  Var_40    H8   C9   N4   C13    62.31  30.0  1
 S92  Var_41    H9   C9   N4   C13   179.67  30.0  1
 S92  Var_42    H12  C11  C12  C13   175.72  30.0  1
 S92  Var_43    H13  C11  C12  C13   -67.05  30.0  1
 S92  Var_44    H25  C18  C17  C19   107.79  30.0  1
 S92  Var_45    H26  C18  C17  C19  -109.34  30.0  1
 S92  Var_46    H24  C17  C18  C19   107.44  30.0  1
 S92  Var_47    H19  C19  C18  C17  -106.69  30.0  1
 S92  Var_48    H20  C19  C18  C17   107.13  30.0  1
 S92  Var_49    H3   C3   C2   C5      2.71  30.0  1
 S92  Var_50    H1   C1   C2   C5     -1.90  30.0  1
 S92  Var_51    H27  C4   C    N     179.99  30.0  1
 S92  Var_52    H3   C3   C4   C    -179.12  30.0  1
 S92  Var_53    H1   C1   N    C     178.30  30.0  1
 S92  Var_54    H14  C12  C13  N4     64.10  30.0  1
 S92  Var_55    H15  C12  C13  N4   -179.22  30.0  1
 S92  Var_56    H10  C10  C9   N4    178.59  30.0  1
 S92  Var_57    H11  C10  C9   N4    -64.89  30.0  1
 S92  Var_58    C13  N4   C8   C7    158.23  30.0  3
 S92  Var_59    C9   N4   C8   C7    -75.25  30.0  3
 S92  Var_60    C5   N3   C7   C8    -82.94  30.0  2
 S92  Var_61    N2   N3   C7   C8     95.28  30.0  2
 S92  Var_62    N4   C8   C7   N3    -53.48  30.0  3
 S92  Var_63    H16  C13  N4   C8    -52.27  30.0  1
 S92  Var_64    H17  C13  N4   C8     64.91  30.0  1
 S92  Var_65    H8   C9   N4   C8    -64.65  30.0  1
 S92  Var_66    H9   C9   N4   C8     52.71  30.0  1
 S92  Var_67    H6   C8   N4   C9    164.43  30.0  2
 S92  Var_68    H7   C8   N4   C9     46.87  30.0  2
 S92  Var_69    H6   C8   N4   C13    37.92  30.0  2
 S92  Var_70    H7   C8   N4   C13   -79.64  30.0  2
 S92  Var_71    H24  C17  N5   C16   -75.76  30.0  3
 S92  Var_72    H23  N5   C17  C19  -115.47  30.0  1
 S92  Var_73    H18  C15  C16  N5      1.06  30.0  1
 S92  Var_74    H19  C19  C17  N5   -143.97  30.0  1
 S92  Var_75    H20  C19  C17  N5     -0.87  30.0  1
 S92  Var_76    H25  C18  C17  N5     -1.23  30.0  1
 S92  Var_77    H26  C18  C17  N5    141.64  30.0  1
 S92  Var_78    H23  N5   C17  C18   -46.46  30.0  1
 S92  Var_79    H4   C7   N3   N2   -143.39  30.0  1
 S92  Var_80    H5   C7   N3   N2    -28.06  30.0  1
 S92  Var_81    H4   C7   N3   C5     38.39  30.0  1
 S92  Var_82    H5   C7   N3   C5    153.72  30.0  1
 S92  Var_83    H27  C4   C    O      -0.09  30.0  1
 S92  Var_84    H6   C8   C7   N3     66.86  30.0  3
 S92  Var_85    H7   C8   C7   N3   -178.95  30.0  3
 S92  Var_86    H4   C7   C8   N4   -174.04  30.0  2
 S92  Var_87    H5   C7   C8   N4     66.73  30.0  2

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
 S92  chir_01  C17  N5  C19  C18  both

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
 S92  plan-1  C2   0.020
 S92  plan-1  C14  0.020
 S92  plan-1  C6   0.020
 S92  plan-1  N1   0.020
 S92  plan-1  N2   0.020
 S92  plan-1  N3   0.020
 S92  plan-1  C5   0.020
 S92  plan-1  C7   0.020
 S92  plan-2  C16  0.020
 S92  plan-2  N5   0.020
 S92  plan-2  C17  0.020
 S92  plan-2  H23  0.020
 S92  plan-3  N6   0.020
 S92  plan-3  C16  0.020
 S92  plan-3  C20  0.020
 S92  plan-3  C21  0.020
 S92  plan-3  C22  0.020
 S92  plan-3  N8   0.020
 S92  plan-3  N7   0.020
 S92  plan-3  C23  0.020
 S92  plan-3  N9   0.020
 S92  plan-3  H21  0.020
 S92  plan-4  C1   0.020
 S92  plan-4  N    0.020
 S92  plan-4  C4   0.020
 S92  plan-4  C    0.020
 S92  plan-4  O    0.020
 S92  plan-4  H2   0.020

