# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 17:21:51 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(\C=C\C#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2
#
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
 9W3  9W3  "4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile"
  ligand  68  38  .  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_9W3
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
 9W3  C1   C  CR6   0   0.138  192.3494  -24.8182  144.6722
 9W3  C2   C  CR6   0   0.186  191.8465  -26.8240  145.9319
 9W3  C3   C  CR16  0  -0.394  193.1364  -27.2873  145.6817
 9W3  C4   C  CR6   0   0.132  194.0543  -26.5446  144.9476
 9W3  C5   C  CR6   0   0.196  193.6390  -25.3142  144.4336
 9W3  C10  C  CR6   0   0.621  194.9229  -24.8127  142.4238
 9W3  C11  C  CR6   0   0.636  194.9448  -26.1994  140.6744
 9W3  C15  C  CR6   0   0.382  193.8161  -28.4144  140.4383
 9W3  C16  C  CR16  0  -0.299  193.2193  -28.5421  141.6984
 9W3  C17  C  CR16  0  -0.234  192.4653  -29.6624  141.9925
 9W3  C18  C  CSP   0   0.046  191.5070  -31.8227  141.3636
 9W3  C19  C  C1    0  -0.354  189.7071  -27.3412  147.1046
 9W3  C20  C  C1    0  -0.209  190.9557  -27.6564  146.7283
 9W3  C23  C  CH2   0  -0.480  198.6260  -24.3468  138.7047
 9W3  C24  C  CH2   0  -0.265  199.1501  -24.5942  137.2954
 9W3  C25  C  CH2   0  -0.310  201.5175  -24.2573  137.6216
 9W3  C26  C  CH2   0  -0.184  202.8721  -24.9398  137.5982
 9W3  O2   O  O2    0  -0.479  203.1375  -25.5326  136.3477
 9W3  C6   C  CH3   0  -0.728  191.9270  -23.4915  144.1146
 9W3  C7   C  CR16  0  -0.410  191.4715  -25.5787  145.4248
 9W3  C8   C  CH3   0  -0.736  195.4435  -27.0669  144.7423
 9W3  C9   C  CR6   0   0.602  196.0528  -24.2666  140.5833
 9W3  C13  C  CR16  0  -0.229  192.8780  -30.5485  139.7912
 9W3  C14  C  CR16  0  -0.340  193.6305  -29.4352  139.4942
 9W3  C21  C  CSP   0   0.083  188.9285  -28.2253  147.8945
 9W3  C22  C  CH2   0  -0.181  197.2941  -23.6223  138.6537
 9W3  C12  C  CR6   0  -0.013  192.2856  -30.6730  141.0498
 9W3  N1   N  N     0  -0.534  195.7330  -25.3876  139.9636
 9W3  N2   N  NH1   0  -0.744  194.5285  -24.5206  143.6766
 9W3  N01  N  N     0  -0.498  195.6955  -23.9194  141.8094
 9W3  N3   N  N     0  -0.514  194.5034  -25.9628  141.8946
 9W3  N4   N  NH1   0  -0.766  194.5961  -27.3450  140.0344
 9W3  N5   N  NS    0  -0.257  190.8794  -32.7568  141.6154
 9W3  N6   N  NS    0  -0.267  188.2763  -28.9234  148.5418
 9W3  N7   N  NT    0  -0.425  200.4677  -25.2025  137.2807
 9W3  C27  C  CH2   0  -0.188  202.1275  -26.4561  136.0104
 9W3  C28  C  CH2   0  -0.302  200.7587  -25.8035  135.9905
 9W3  H1   H  HCR6  0   0.259  193.4408  -28.2456  146.0870
 9W3  H2   H  HCR6  0   0.319  193.3422  -27.7734  142.4436
 9W3  H3   H  HCR6  0   0.278  192.0113  -29.7473  142.9712
 9W3  H4   H  H     0   0.319  189.2275  -26.4070  146.8401
 9W3  H5   H  H     0   0.289  191.3627  -28.6128  147.0406
 9W3  H6   H  HCH2  0   0.236  198.5181  -25.3060  139.2164
 9W3  H7   H  HCH2  0   0.240  199.3307  -23.7457  139.2841
 9W3  H8   H  HCH2  0   0.196  199.1379  -23.6541  136.7169
 9W3  H9   H  HCH2  0   0.237  198.4606  -25.2739  136.7870
 9W3  H11  H  HCH2  0   0.242  201.3550  -23.8567  138.6242
 9W3  H12  H  HCH2  0   0.198  202.9134  -25.6938  138.3976
 9W3  H13  H  HCH2  0   0.234  203.6601  -24.2092  137.7877
 9W3  H14  H  HCH3  0   0.253  192.0604  -23.4511  143.0326
 9W3  H15  H  HCH3  0   0.255  190.8786  -23.2966  144.3317
 9W3  H16  H  HCH3  0   0.252  192.5093  -22.6712  144.5391
 9W3  H17  H  HCR6  0   0.256  190.4764  -25.1894  145.6010
 9W3  H18  H  HCH3  0   0.247  196.1876  -26.2737  144.8111
 9W3  H19  H  HCH3  0   0.252  195.6831  -27.8218  145.4895
 9W3  H20  H  HCH3  0   0.255  195.5505  -27.5280  143.7595
 9W3  H21  H  HCR6  0   0.281  192.7483  -31.3228  139.0473
 9W3  H22  H  HCR6  0   0.285  194.0859  -29.3510  138.5149
 9W3  H23  H  HCH2  0   0.252  197.4146  -22.6365  138.2040
 9W3  H24  H  HCH2  0   0.239  196.5626  -24.1761  138.0638
 9W3  H25  H  HNH1  0   0.408  194.7393  -23.5871  144.0004
 9W3  H26  H  HNH1  0   0.420  194.9731  -27.4089  139.0993
 9W3  H28  H  HCH2  0   0.198  202.1200  -27.2949  136.7217
 9W3  H29  H  HCH2  0   0.234  202.3659  -26.8567  135.0237
 9W3  H30  H  HCH2  0   0.195  200.7181  -25.0618  135.1738
 9W3  H31  H  HCH2  0   0.240  200.0076  -26.5659  135.7692
 9W3  O1   O  O2    0  -0.447  196.7879  -23.3629  139.9673
 9W3  H10  H  HCH2  0   0.196  201.5258  -23.3978  136.9278

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
 9W3  C28  C27  single    1.517  0.020  1.517
 9W3  C28  N7   single    1.453  0.020  1.453
 9W3  C27  O2   single    1.410  0.020  1.410
 9W3  O2   C26  single    1.409  0.020  1.409
 9W3  C24  N7   single    1.451  0.020  1.451
 9W3  C24  C23  single    1.524  0.020  1.524
 9W3  N7   C25  single    1.453  0.020  1.453
 9W3  C25  C26  single    1.517  0.020  1.517
 9W3  C23  C22  single    1.517  0.020  1.517
 9W3  C22  O1   single    1.431  0.020  1.431
 9W3  O1   C9   single    1.318  0.020  1.318
 9W3  C14  C13  aromatic  1.376  0.020  1.376
 9W3  C14  C15  aromatic  1.403  0.020  1.403
 9W3  N1   C9   aromatic  1.320  0.020  1.320
 9W3  N1   C11  aromatic  1.336  0.020  1.336
 9W3  N4   C15  single    1.384  0.020  1.384
 9W3  N4   C11  single    1.358  0.020  1.358
 9W3  C13  C12  aromatic  1.397  0.020  1.397
 9W3  C9   N01  aromatic  1.323  0.020  1.323
 9W3  C15  C16  aromatic  1.400  0.020  1.400
 9W3  C11  N3   aromatic  1.319  0.020  1.319
 9W3  C12  C18  single    1.424  0.020  1.424
 9W3  C12  C17  aromatic  1.394  0.020  1.394
 9W3  N01  C10  aromatic  1.331  0.020  1.331
 9W3  N3   C10  aromatic  1.334  0.020  1.334
 9W3  C16  C17  aromatic  1.382  0.020  1.382
 9W3  C18  N5   triple    1.153  0.020  1.153
 9W3  C10  N2   single    1.346  0.020  1.346
 9W3  N2   C5   single    1.412  0.020  1.412
 9W3  C6   C1   single    1.500  0.020  1.500
 9W3  C5   C1   aromatic  1.402  0.020  1.402
 9W3  C5   C4   aromatic  1.397  0.020  1.397
 9W3  C1   C7   aromatic  1.384  0.020  1.384
 9W3  C8   C4   single    1.498  0.020  1.498
 9W3  C4   C3   aromatic  1.390  0.020  1.390
 9W3  C7   C2   aromatic  1.396  0.020  1.396
 9W3  C3   C2   aromatic  1.393  0.020  1.393
 9W3  C2   C20  single    1.456  0.020  1.456
 9W3  C20  C19  double    1.342  0.020  1.342
 9W3  C19  C21  single    1.418  0.020  1.418
 9W3  C21  N6   triple    1.154  0.020  1.154
 9W3  C3   H1   single    0.930  0.020  1.080
 9W3  C16  H2   single    0.930  0.020  1.080
 9W3  C17  H3   single    0.930  0.020  1.080
 9W3  C19  H4   single    0.930  0.020  1.080
 9W3  C20  H5   single    0.930  0.020  1.080
 9W3  C23  H6   single    0.970  0.020  1.090
 9W3  C23  H7   single    0.970  0.020  1.090
 9W3  C24  H8   single    0.970  0.020  1.090
 9W3  C24  H9   single    0.970  0.020  1.090
 9W3  C25  H10  single    0.970  0.020  1.090
 9W3  C25  H11  single    0.970  0.020  1.090
 9W3  C26  H12  single    0.970  0.020  1.090
 9W3  C26  H13  single    0.970  0.020  1.090
 9W3  C6   H14  single    0.970  0.020  1.090
 9W3  C6   H15  single    0.970  0.020  1.090
 9W3  C6   H16  single    0.970  0.020  1.090
 9W3  C7   H17  single    0.930  0.020  1.080
 9W3  C8   H18  single    0.970  0.020  1.090
 9W3  C8   H19  single    0.970  0.020  1.090
 9W3  C8   H20  single    0.970  0.020  1.090
 9W3  C13  H21  single    0.930  0.020  1.080
 9W3  C14  H22  single    0.930  0.020  1.080
 9W3  C22  H23  single    0.970  0.020  1.090
 9W3  C22  H24  single    0.970  0.020  1.090
 9W3  N2   H25  single    0.860  0.020  1.020
 9W3  N4   H26  single    0.860  0.020  1.020
 9W3  C27  H28  single    0.970  0.020  1.090
 9W3  C27  H29  single    0.970  0.020  1.090
 9W3  C28  H30  single    0.970  0.020  1.090
 9W3  C28  H31  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
 9W3  C7   C1   C6   120.64  3.000
 9W3  C7   C1   C5   118.78  3.000
 9W3  C6   C1   C5   120.58  3.000
 9W3  C7   C2   C20  122.97  3.000
 9W3  C20  C2   C3   118.32  3.000
 9W3  C7   C2   C3   118.70  3.000
 9W3  H1   C3   C4   118.96  3.000
 9W3  H1   C3   C2   119.13  3.000
 9W3  C4   C3   C2   121.90  3.000
 9W3  C8   C4   C5   122.17  3.000
 9W3  C8   C4   C3   119.88  3.000
 9W3  C5   C4   C3   117.95  3.000
 9W3  N2   C5   C4   120.34  3.000
 9W3  C4   C5   C1   121.50  3.000
 9W3  N2   C5   C1   118.15  3.000
 9W3  N3   C10  N01  125.31  3.000
 9W3  N3   C10  N2   117.67  3.000
 9W3  N01  C10  N2   117.01  3.000
 9W3  N4   C11  N3   120.10  3.000
 9W3  N3   C11  N1   125.49  3.000
 9W3  N4   C11  N1   114.41  3.000
 9W3  N4   C15  C14  116.13  3.000
 9W3  N4   C15  C16  124.99  3.000
 9W3  C14  C15  C16  118.88  3.000
 9W3  H2   C16  C17  119.55  3.000
 9W3  H2   C16  C15  120.58  3.000
 9W3  C17  C16  C15  119.87  3.000
 9W3  H3   C17  C12  120.05  3.000
 9W3  H3   C17  C16  119.01  3.000
 9W3  C12  C17  C16  120.94  3.000
 9W3  N5   C18  C12  180.00  3.000
 9W3  H4   C19  C21  115.51  3.000
 9W3  H4   C19  C20  123.12  3.000
 9W3  C21  C19  C20  121.37  3.000
 9W3  H5   C20  C19  118.38  3.000
 9W3  H5   C20  C2   115.58  3.000
 9W3  C19  C20  C2   126.04  3.000
 9W3  H7   C23  H6   107.36  3.000
 9W3  H7   C23  C22  108.75  3.000
 9W3  H6   C23  C22  110.39  3.000
 9W3  H7   C23  C24  110.98  3.000
 9W3  H6   C23  C24  108.93  3.000
 9W3  C22  C23  C24  110.39  3.000
 9W3  H9   C24  H8   106.18  3.000
 9W3  H9   C24  N7   107.89  3.000
 9W3  H8   C24  N7   111.20  3.000
 9W3  H9   C24  C23  108.30  3.000
 9W3  H8   C24  C23  110.03  3.000
 9W3  N7   C24  C23  112.93  3.000
 9W3  H11  C25  H10  107.00  3.000
 9W3  H11  C25  N7   110.27  3.000
 9W3  H10  C25  N7   111.36  3.000
 9W3  H11  C25  C26  108.19  3.000
 9W3  H10  C25  C26  109.50  3.000
 9W3  N7   C25  C26  110.42  3.000
 9W3  H13  C26  H12  107.81  3.000
 9W3  H13  C26  O2   107.45  3.000
 9W3  H12  C26  O2   110.47  3.000
 9W3  H13  C26  C25  109.93  3.000
 9W3  H12  C26  C25  109.31  3.000
 9W3  O2   C26  C25  111.78  3.000
 9W3  C27  O2   C26  110.68  3.000
 9W3  H16  C6   H15  107.56  3.000
 9W3  H16  C6   H14  107.01  3.000
 9W3  H15  C6   H14  107.99  3.000
 9W3  H16  C6   C1   111.71  3.000
 9W3  H15  C6   C1   110.83  3.000
 9W3  H14  C6   C1   111.53  3.000
 9W3  H17  C7   C2   120.56  3.000
 9W3  H17  C7   C1   118.28  3.000
 9W3  C2   C7   C1   121.15  3.000
 9W3  H20  C8   H19  107.67  3.000
 9W3  H20  C8   H18  107.31  3.000
 9W3  H19  C8   H18  108.12  3.000
 9W3  H20  C8   C4   111.21  3.000
 9W3  H19  C8   C4   110.59  3.000
 9W3  H18  C8   C4   111.76  3.000
 9W3  N01  C9   N1   126.31  3.000
 9W3  N01  C9   O1   113.81  3.000
 9W3  N1   C9   O1   119.87  3.000
 9W3  H21  C13  C12  120.34  3.000
 9W3  H21  C13  C14  119.75  3.000
 9W3  C12  C13  C14  119.91  3.000
 9W3  H22  C14  C13  119.20  3.000
 9W3  H22  C14  C15  119.76  3.000
 9W3  C13  C14  C15  121.05  3.000
 9W3  N6   C21  C19  180.00  3.000
 9W3  H24  C22  H23  108.06  3.000
 9W3  H24  C22  O1   110.56  3.000
 9W3  H23  C22  O1   104.70  3.000
 9W3  H24  C22  C23  111.38  3.000
 9W3  H23  C22  C23  110.40  3.000
 9W3  O1   C22  C23  111.48  3.000
 9W3  C13  C12  C18  120.18  3.000
 9W3  C18  C12  C17  120.47  3.000
 9W3  C13  C12  C17  119.35  3.000
 9W3  C9   N1   C11  114.15  3.000
 9W3  H25  N2   C10  115.97  3.000
 9W3  H25  N2   C5   118.61  3.000
 9W3  C10  N2   C5   124.18  3.000
 9W3  C9   N01  C10  114.09  3.000
 9W3  C11  N3   C10  114.61  3.000
 9W3  H26  N4   C15  115.57  3.000
 9W3  H26  N4   C11  113.19  3.000
 9W3  C15  N4   C11  131.23  3.000
 9W3  C28  N7   C25  109.43  3.000
 9W3  C25  N7   C24  112.39  3.000
 9W3  C28  N7   C24  111.36  3.000
 9W3  H29  C27  H28  107.83  3.000
 9W3  H29  C27  C28  110.08  3.000
 9W3  H28  C27  C28  109.30  3.000
 9W3  H29  C27  O2   107.48  3.000
 9W3  H28  C27  O2   110.48  3.000
 9W3  C28  C27  O2   111.59  3.000
 9W3  H31  C28  H30  107.07  3.000
 9W3  H31  C28  C27  108.83  3.000
 9W3  H30  C28  C27  109.39  3.000
 9W3  H31  C28  N7   109.32  3.000
 9W3  H30  C28  N7   111.82  3.000
 9W3  C27  C28  N7   110.32  3.000
 9W3  C22  O1   C9   120.13  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
 9W3  CONST_01  C3   C4   C5   C1      0.00   0.0  0
 9W3  CONST_02  C3   C2   C7   C1      0.00   0.0  0
 9W3  CONST_03  C5   C1   C7   C2      0.00   0.0  0
 9W3  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 9W3  CONST_05  C7   C1   C5   C4      0.00   0.0  0
 9W3  CONST_06  C7   C2   C3   C4      0.00   0.0  0
 9W3  CONST_07  N1   C9   N01  C10     0.00   0.0  0
 9W3  CONST_08  N1   C11  N3   C10     0.00   0.0  0
 9W3  CONST_09  N01  C9   N1   C11     0.00   0.0  0
 9W3  CONST_10  N01  C10  N3   C11     0.00   0.0  0
 9W3  CONST_11  C12  C13  C14  C15     0.00   0.0  0
 9W3  CONST_12  C12  C17  C16  C15     0.00   0.0  0
 9W3  CONST_13  C13  C14  C15  C16     0.00   0.0  0
 9W3  CONST_14  C13  C12  C17  C16     0.00   0.0  0
 9W3  CONST_15  C14  C13  C12  C17     0.00   0.0  0
 9W3  CONST_16  C14  C15  C16  C17     0.00   0.0  0
 9W3  CONST_17  N3   C11  N1   C9      0.00   0.0  0
 9W3  CONST_18  N3   C10  N01  C9      0.00   0.0  0
 9W3  CONST_19  C8   C4   C5   C1    180.00   0.0  0
 9W3  CONST_20  C20  C2   C7   C1    180.00   0.0  0
 9W3  CONST_21  C6   C1   C7   C2    180.00   0.0  0
 9W3  CONST_22  C8   C4   C3   C2    180.00   0.0  0
 9W3  CONST_23  N2   C5   C4   C3    180.00   0.0  0
 9W3  CONST_24  C6   C1   C5   C4    180.00   0.0  0
 9W3  CONST_25  C20  C2   C3   C4    180.00   0.0  0
 9W3  CONST_26  O1   C9   N01  C10   180.00   0.0  0
 9W3  CONST_27  N4   C11  N3   C10   180.00   0.0  0
 9W3  CONST_28  O1   C9   N1   C11   180.00   0.0  0
 9W3  CONST_29  N2   C10  N3   C11   180.00   0.0  0
 9W3  CONST_30  C18  C12  C17  C16   180.00   0.0  0
 9W3  CONST_31  N4   C15  C16  C17   180.00   0.0  0
 9W3  CONST_32  C14  C13  C12  C18   180.00   0.0  0
 9W3  CONST_33  N2   C5   C1   C7    180.00   0.0  0
 9W3  CONST_34  N4   C11  N1   C9    180.00   0.0  0
 9W3  CONST_35  N2   C10  N01  C9    180.00   0.0  0
 9W3  CONST_36  N4   C15  C14  C13   180.00   0.0  0
 9W3  CONST_37  H17  C7   C2   C3    180.00   0.0  0
 9W3  CONST_38  H17  C7   C1   C5    180.00   0.0  0
 9W3  CONST_39  H1   C3   C4   C5    180.00   0.0  0
 9W3  CONST_40  H21  C13  C14  C15   180.00   0.0  0
 9W3  CONST_41  H3   C17  C16  C15   180.00   0.0  0
 9W3  CONST_42  H22  C14  C15  C16   180.00   0.0  0
 9W3  CONST_43  H21  C13  C12  C17   180.00   0.0  0
 9W3  CONST_44  H1   C3   C2   C7    180.00   0.0  0
 9W3  CONST_45  H3   C17  C12  C13   180.00   0.0  0
 9W3  CONST_46  H2   C16  C15  C14   180.00   0.0  0
 9W3  CONST_47  H22  C14  C13  C12   180.00   0.0  0
 9W3  CONST_48  H2   C16  C17  C12   180.00   0.0  0
 9W3  Var_01    C27  C28  N7   C25    56.30  30.0  1
 9W3  Var_02    C27  O2   C26  C25   -57.06  30.0  1
 9W3  Var_03    C28  C27  O2   C26    57.36  30.0  1
 9W3  Var_04    C28  N7   C25  C26   -55.96  30.0  1
 9W3  Var_05    N7   C28  C27  O2    -57.56  30.0  1
 9W3  Var_06    N7   C25  C26  O2     56.91  30.0  1
 9W3  Var_07    C10  N2   C5   C1   -109.19  30.0  2
 9W3  Var_08    C10  N2   C5   C4     72.10  30.0  2
 9W3  Var_09    N01  C10  N2   C5    175.64  30.0  2
 9W3  Var_10    N3   C10  N2   C5     -3.88  30.0  2
 9W3  Var_11    C14  C15  N4   C11   178.35  30.0  2
 9W3  Var_12    C16  C15  N4   C11    -1.88  30.0  2
 9W3  Var_13    N1   C11  N4   C15   179.52  30.0  2
 9W3  Var_14    N3   C11  N4   C15    -0.79  30.0  2
 9W3  Var_15    C27  C28  N7   C24  -178.84  30.0  1
 9W3  Var_16    C26  C25  N7   C24   179.77  30.0  1
 9W3  Var_17    H30  C28  N7   C25   -65.68  30.0  1
 9W3  Var_18    H31  C28  N7   C25   175.93  30.0  1
 9W3  Var_19    H28  C27  O2   C26   -64.46  30.0  1
 9W3  Var_20    H29  C27  O2   C26   178.13  30.0  1
 9W3  Var_21    H30  C28  C27  O2     65.84  30.0  1
 9W3  Var_22    H31  C28  C27  O2   -177.49  30.0  1
 9W3  Var_23    H10  C25  C26  O2    -66.05  30.0  1
 9W3  Var_24    H11  C25  C26  O2    177.67  30.0  1
 9W3  Var_25    H28  C27  C28  N7     64.94  30.0  1
 9W3  Var_26    H29  C27  C28  N7   -176.80  30.0  1
 9W3  Var_27    H12  C26  C25  N7    -65.71  30.0  1
 9W3  Var_28    H13  C26  C25  N7    176.14  30.0  1
 9W3  Var_29    H12  C26  O2   C27    64.89  30.0  1
 9W3  Var_30    H13  C26  O2   C27  -177.75  30.0  1
 9W3  Var_31    H10  C25  N7   C28    65.91  30.0  1
 9W3  Var_32    H11  C25  N7   C28  -175.47  30.0  1
 9W3  Var_33    C19  C20  C2   C3    177.28  30.0  2
 9W3  Var_34    C7   C2   C20  C19    -1.86  30.0  2
 9W3  Var_35    C28  N7   C24  C23   161.96  30.0  3
 9W3  Var_36    C25  N7   C24  C23   -74.85  30.0  3
 9W3  Var_37    N1   C9   O1   C22    -3.06  30.0  2
 9W3  Var_38    N01  C9   O1   C22   177.49  30.0  2
 9W3  Var_39    H25  N2   C5   C1     57.54  30.0  2
 9W3  Var_40    H18  C8   C4   C3   -140.53  30.0  2
 9W3  Var_41    H19  C8   C4   C3    -20.01  30.0  2
 9W3  Var_42    H20  C8   C4   C3     99.57  30.0  2
 9W3  Var_43    H5   C20  C2   C3     -2.29  30.0  2
 9W3  Var_44    H25  N2   C5   C4   -121.17  30.0  2
 9W3  Var_45    H14  C6   C1   C5     55.40  30.0  2
 9W3  Var_46    H15  C6   C1   C5    175.76  30.0  2
 9W3  Var_47    H16  C6   C1   C5    -64.31  30.0  2
 9W3  Var_48    H18  C8   C4   C5     38.84  30.0  2
 9W3  Var_49    H19  C8   C4   C5    159.35  30.0  2
 9W3  Var_50    H20  C8   C4   C5    -81.07  30.0  2
 9W3  Var_51    H26  N4   C15  C16   178.72  30.0  2
 9W3  Var_52    H30  C28  N7   C24    59.19  30.0  1
 9W3  Var_53    H31  C28  N7   C24   -59.20  30.0  1
 9W3  Var_54    H10  C25  N7   C24   -58.36  30.0  1
 9W3  Var_55    H11  C25  N7   C24    60.26  30.0  1
 9W3  Var_56    H8   C24  N7   C25    49.42  30.0  1
 9W3  Var_57    H9   C24  N7   C25   165.48  30.0  1
 9W3  Var_58    H14  C6   C1   C7   -124.23  30.0  2
 9W3  Var_59    H15  C6   C1   C7     -3.86  30.0  2
 9W3  Var_60    H16  C6   C1   C7    116.06  30.0  2
 9W3  Var_61    H5   C20  C2   C7    178.56  30.0  2
 9W3  Var_62    H26  N4   C15  C14    -1.04  30.0  2
 9W3  Var_63    H26  N4   C11  N1     -1.07  30.0  2
 9W3  Var_64    H25  N2   C10  N01     8.59  30.0  2
 9W3  Var_65    H26  N4   C11  N3    178.62  30.0  2
 9W3  Var_66    H25  N2   C10  N3   -170.92  30.0  2
 9W3  Var_67    H8   C24  N7   C28   -73.78  30.0  1
 9W3  Var_68    H9   C24  N7   C28    42.29  30.0  1
 9W3  Var_69    C21  C19  C20  C2   -179.38   0.0  2
 9W3  Var_70    C9   O1   C22  C23   -87.35  30.0  3
 9W3  Var_71    N7   C24  C23  C22   175.98  30.0  1
 9W3  Var_72    H4   C19  C20  C2      0.15   0.0  2
 9W3  Var_73    H23  C22  O1   C9    153.28  30.0  1
 9W3  Var_74    H24  C22  O1   C9     37.12  30.0  1
 9W3  Var_75    H6   C23  C24  N7    -62.66  30.0  3
 9W3  Var_76    H7   C23  C24  N7     55.33  30.0  3
 9W3  Var_77    N6   C21  C19  C20   167.59  30.0  3
 9W3  Var_78    O1   C22  C23  C24  -179.28  30.0  3
 9W3  Var_79    H5   C20  C19  C21     0.18   0.0  2
 9W3  Var_80    H23  C22  C23  C24   -63.34  30.0  3
 9W3  Var_81    H24  C22  C23  C24    56.71  30.0  3
 9W3  Var_82    H6   C23  C22  O1     60.23  30.0  2
 9W3  Var_83    H7   C23  C22  O1    -57.30  30.0  2
 9W3  Var_84    H8   C24  C23  C22    51.07  30.0  1
 9W3  Var_85    H9   C24  C23  C22   -64.59  30.0  1
 9W3  Var_86    H4   C19  C21  N6    -11.97  30.0  2
 9W3  Var_87    H5   C20  C19  H4    179.72   0.0  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
 9W3  plan-1  C1   0.020
 9W3  plan-1  C2   0.020
 9W3  plan-1  C3   0.020
 9W3  plan-1  C4   0.020
 9W3  plan-1  C5   0.020
 9W3  plan-1  C20  0.020
 9W3  plan-1  C6   0.020
 9W3  plan-1  C7   0.020
 9W3  plan-1  C8   0.020
 9W3  plan-1  N2   0.020
 9W3  plan-1  H1   0.020
 9W3  plan-1  H17  0.020
 9W3  plan-2  C15  0.020
 9W3  plan-2  C16  0.020
 9W3  plan-2  C17  0.020
 9W3  plan-2  C18  0.020
 9W3  plan-2  C13  0.020
 9W3  plan-2  C14  0.020
 9W3  plan-2  C12  0.020
 9W3  plan-2  N4   0.020
 9W3  plan-2  N5   0.020
 9W3  plan-2  H2   0.020
 9W3  plan-2  H3   0.020
 9W3  plan-2  H21  0.020
 9W3  plan-2  H22  0.020
 9W3  plan-3  C10  0.020
 9W3  plan-3  C11  0.020
 9W3  plan-3  C9   0.020
 9W3  plan-3  N1   0.020
 9W3  plan-3  N2   0.020
 9W3  plan-3  N01  0.020
 9W3  plan-3  N3   0.020
 9W3  plan-3  N4   0.020
 9W3  plan-3  O1   0.020
 9W3  plan-4  C2   0.020
 9W3  plan-4  C19  0.020
 9W3  plan-4  C20  0.020
 9W3  plan-4  C21  0.020
 9W3  plan-4  H4   0.020
 9W3  plan-4  H5   0.020

