# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 13:19:54 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34
#
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
 C5N  C5N  ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide  ligand  83  43  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C5N
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
 C5N  O1   O  O2    0  -0.488   -4.1666  -2.1757  -0.8164
 C5N  O2   O  O     0  -0.472    5.9336   1.3141   1.1899
 C5N  C1   C  CH3   0  -0.435   -4.8705  -3.3325  -1.2213
 C5N  C2   C  CR6   0   0.349   -4.8587  -1.0884  -0.4154
 C5N  C3   C  CR16  0  -0.482   -6.2365  -1.0362  -0.3460
 C5N  C4   C  CR6   0   0.381   -6.9059   0.1253   0.0767
 C5N  N1   N  NT    0  -0.519   -8.3001   0.1235   0.1626
 C5N  C5   C  CH2   0  -0.312   -8.9407   1.2929   0.7281
 C5N  C6   C  CH2   0  -0.279  -10.3887   0.9930   1.0703
 C5N  N2   N  NT    0  -0.411  -11.1159   0.5201  -0.0884
 C5N  C7   C  CH3   0  -0.520  -12.5095   0.2907   0.2151
 C5N  C8   C  CH2   0  -0.283  -10.4802  -0.6707  -0.6106
 C5N  C9   C  CH2   0  -0.307   -9.0382  -0.3909  -0.9828
 C5N  C10  C  CR16  0  -0.381   -6.1235   1.2193   0.4325
 C5N  C11  C  CR16  0  -0.301   -4.7321   1.1623   0.3778
 C5N  C12  C  CR6   0   0.244   -4.0679   0.0239  -0.0490
 C5N  N3   N  NH1   0  -0.766   -2.6872  -0.1326  -0.1629
 C5N  C13  C  CR6   0   0.605   -1.6625   0.6975   0.1534
 C5N  N4   N  N     0  -0.472   -1.8938   1.8929   0.6843
 C5N  C14  C  CR16  0  -0.035   -0.8286   2.6447   0.9457
 C5N  C15  C  CR66  0  -0.040    0.4696   2.2484   0.7004
 C5N  C16  C  C     0  -0.522    1.6789   3.1163   0.9078
 C5N  C17  C  C     0  -0.514    2.9145   2.3247   1.3471
 C5N  C18  C  CR56  0  -0.136    3.0446   1.0984   0.5064
 C5N  C19  C  CR56  0   0.411    1.9405   0.4814  -0.0467
 C5N  N5   N  NR5   0  -0.343    2.3782  -0.6066  -0.7232
 C5N  C20  C  CH3   0  -0.518    1.6058  -1.5806  -1.4668
 C5N  N6   N  N     0  -0.285    3.6832  -0.7265  -0.6425
 C5N  C21  C  CR5   0   0.080    4.1137   0.2875   0.1039
 C5N  C22  C  C     0   0.512    5.5477   0.4558   0.4107
 C5N  N7   N  NH1   0  -0.756    6.3700  -0.4023  -0.2255
 C5N  C23  C  CR6   0   0.196    7.7799  -0.3906  -0.0634
 C5N  C24  C  CR6   0   0.134    8.5709   0.2236  -1.0377
 C5N  C25  C  CH2   0  -0.497    7.9706   0.9229  -2.2272
 C5N  C26  C  CH3   0  -0.661    7.6974   2.4003  -1.9478
 C5N  C27  C  CR16  0  -0.353    9.9542   0.2106  -0.8738
 C5N  C28  C  CR16  0  -0.217   10.5327  -0.3916   0.2310
 C5N  C29  C  CR16  0  -0.358    9.7313  -1.0010   1.1848
 C5N  C30  C  CR6   0   0.137    8.3462  -1.0162   1.0523
 C5N  C31  C  CH2   0  -0.508    7.5088  -1.7463   2.0665
 C5N  C32  C  CH3   0  -0.654    7.0611  -3.1212   1.5724
 C5N  C33  C  CR66  0   0.265    0.5877   0.9574   0.1613
 C5N  N8   N  N     0  -0.492   -0.4502   0.1908  -0.1094
 C5N  H1   H  HCH3  0   0.264   -4.1206  -4.0586  -1.5242
 C5N  H2   H  HCH3  0   0.231   -5.4624  -3.7546  -0.4053
 C5N  H3   H  HCH3  0   0.231   -5.5302  -3.1291  -2.0684
 C5N  H4   H  HCR6  0   0.282   -6.8089  -1.9178  -0.5976
 C5N  H5   H  HCH2  0   0.249   -8.4305   1.5782   1.6487
 C5N  H6   H  HCH2  0   0.210   -8.8954   2.1554   0.0448
 C5N  H7   H  HCH2  0   0.192  -10.4176   0.2592   1.8955
 C5N  H8   H  HCH2  0   0.240  -10.8556   1.9095   1.4385
 C5N  H10  H  HCH3  0   0.234  -12.9749   1.2138   0.5639
 C5N  H11  H  HCH3  0   0.234  -13.0398  -0.0313  -0.6825
 C5N  H12  H  HCH3  0   0.192  -12.6632  -0.4775   0.9893
 C5N  H13  H  HCH2  0   0.193  -10.5118  -1.5021   0.1161
 C5N  H14  H  HCH2  0   0.240  -11.0145  -1.0018  -1.5043
 C5N  H15  H  HCH2  0   0.214   -9.0085   0.3247  -1.8184
 C5N  H16  H  HCH2  0   0.252   -8.5926  -1.3186  -1.3350
 C5N  H17  H  HCR6  0   0.261   -6.5699   2.1488   0.7545
 C5N  H18  H  HCR6  0   0.281   -4.1648   2.0321   0.6664
 C5N  H19  H  HNH1  0   0.405   -2.3804  -1.0151  -0.5424
 C5N  H20  H  HCR6  0   0.267   -1.0295   3.6219   1.3744
 C5N  H21  H  H     0   0.258    1.9100   3.6227  -0.0355
 C5N  H22  H  H     0   0.263    3.8009   2.9514   1.2704
 C5N  H23  H  HCH3  0   0.264    0.9389  -1.0815  -2.1639
 C5N  H24  H  HCH3  0   0.269    2.3045  -2.2042  -2.0148
 C5N  H25  H  HCH3  0   0.263    1.0144  -2.1961  -0.7940
 C5N  H26  H  HNH1  0   0.410    5.9592  -1.0597  -0.8728
 C5N  H27  H  HCH2  0   0.244    8.6620   0.8404  -3.0685
 C5N  H28  H  HCH2  0   0.235    7.0469   0.4322  -2.5361
 C5N  H29  H  HCH3  0   0.232    7.2798   2.8903  -2.8278
 C5N  H30  H  HCH3  0   0.230    6.9932   2.5297  -1.1264
 C5N  H31  H  HCH3  0   0.226    8.6170   2.9220  -1.6799
 C5N  H32  H  HCR6  0   0.248   10.5789   0.6818  -1.6239
 C5N  H33  H  HCR6  0   0.253   11.6090  -0.3922   0.3478
 C5N  H34  H  HCR6  0   0.249   10.1844  -1.4798   2.0447
 C5N  H35  H  HCH2  0   0.245    8.0983  -1.8712   2.9769
 C5N  H36  H  HCH2  0   0.244    6.6355  -1.1571   2.3507
 C5N  H37  H  HCH3  0   0.221    6.4127  -3.0426   0.6998
 C5N  H38  H  HCH3  0   0.226    7.9181  -3.7376   1.2985
 C5N  H39  H  HCH3  0   0.233    6.5063  -3.6471   2.3500
 C5N  H40  H  H     0   0.262    1.4583   3.8997   1.6340
 C5N  H41  H  H     0   0.255    2.8274   2.0358   2.3993

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
 C5N  C16  C15  single    1.503  0.020  1.503
 C5N  C16  C17  single    1.532  0.020  1.532
 C5N  C14  N4   aromatic  1.330  0.020  1.330
 C5N  C14  C15  aromatic  1.379  0.020  1.379
 C5N  N4   C13  aromatic  1.328  0.020  1.328
 C5N  C15  C33  aromatic  1.404  0.020  1.404
 C5N  C17  C18  single    1.493  0.020  1.493
 C5N  C13  N3   single    1.356  0.020  1.356
 C5N  C13  N8   aromatic  1.340  0.020  1.340
 C5N  C33  N8   aromatic  1.318  0.020  1.318
 C5N  C33  C19  aromatic  1.449  0.020  1.449
 C5N  O2   C22  double    1.222  0.020  1.222
 C5N  C18  C19  aromatic  1.380  0.020  1.380
 C5N  C18  C21  aromatic  1.401  0.020  1.401
 C5N  N3   C12  single    1.394  0.020  1.394
 C5N  C19  N5   aromatic  1.354  0.020  1.354
 C5N  C22  C21  single    1.476  0.020  1.476
 C5N  C22  N7   single    1.348  0.020  1.348
 C5N  C21  N6   aromatic  1.331  0.020  1.331
 C5N  O1   C1   single    1.413  0.020  1.413
 C5N  O1   C2   single    1.350  0.020  1.350
 C5N  C25  C24  single    1.505  0.020  1.505
 C5N  C25  C26  single    1.528  0.020  1.528
 C5N  C12  C2   aromatic  1.413  0.020  1.413
 C5N  C12  C11  aromatic  1.385  0.020  1.385
 C5N  N5   N6   aromatic  1.313  0.020  1.313
 C5N  N5   C20  single    1.448  0.020  1.448
 C5N  C24  C27  aromatic  1.393  0.020  1.393
 C5N  C24  C23  aromatic  1.397  0.020  1.397
 C5N  N7   C23  single    1.419  0.020  1.419
 C5N  C27  C28  aromatic  1.385  0.020  1.385
 C5N  C23  C30  aromatic  1.399  0.020  1.399
 C5N  C2   C3   aromatic  1.381  0.020  1.381
 C5N  C28  C29  aromatic  1.387  0.020  1.387
 C5N  C30  C29  aromatic  1.391  0.020  1.391
 C5N  C30  C31  single    1.504  0.020  1.504
 C5N  C31  C32  single    1.528  0.020  1.528
 C5N  C11  C10  aromatic  1.394  0.020  1.394
 C5N  C3   C4   aromatic  1.406  0.020  1.406
 C5N  C10  C4   aromatic  1.391  0.020  1.391
 C5N  C4   N1   single    1.397  0.020  1.397
 C5N  N1   C5   single    1.448  0.020  1.448
 C5N  N1   C9   single    1.456  0.020  1.456
 C5N  C5   C6   single    1.518  0.020  1.518
 C5N  C9   C8   single    1.515  0.020  1.515
 C5N  C6   N2   single    1.447  0.020  1.447
 C5N  C8   N2   single    1.447  0.020  1.447
 C5N  N2   C7   single    1.445  0.020  1.445
 C5N  C1   H1   single    0.970  0.020  1.090
 C5N  C1   H2   single    0.970  0.020  1.090
 C5N  C1   H3   single    0.970  0.020  1.090
 C5N  C3   H4   single    0.930  0.020  1.080
 C5N  C5   H5   single    0.970  0.020  1.090
 C5N  C5   H6   single    0.970  0.020  1.090
 C5N  C6   H7   single    0.970  0.020  1.090
 C5N  C6   H8   single    0.970  0.020  1.090
 C5N  C7   H10  single    0.970  0.020  1.090
 C5N  C7   H11  single    0.970  0.020  1.090
 C5N  C7   H12  single    0.970  0.020  1.090
 C5N  C8   H13  single    0.970  0.020  1.090
 C5N  C8   H14  single    0.970  0.020  1.090
 C5N  C9   H15  single    0.970  0.020  1.090
 C5N  C9   H16  single    0.970  0.020  1.090
 C5N  C10  H17  single    0.930  0.020  1.080
 C5N  C11  H18  single    0.930  0.020  1.080
 C5N  N3   H19  single    0.860  0.020  1.020
 C5N  C14  H20  single    0.930  0.020  1.080
 C5N  C16  H21  single    0.970  0.020  1.090
 C5N  C17  H22  single    0.970  0.020  1.090
 C5N  C20  H23  single    0.970  0.020  1.090
 C5N  C20  H24  single    0.970  0.020  1.090
 C5N  C20  H25  single    0.970  0.020  1.090
 C5N  N7   H26  single    0.860  0.020  1.020
 C5N  C25  H27  single    0.970  0.020  1.090
 C5N  C25  H28  single    0.970  0.020  1.090
 C5N  C26  H29  single    0.970  0.020  1.090
 C5N  C26  H30  single    0.970  0.020  1.090
 C5N  C26  H31  single    0.970  0.020  1.090
 C5N  C27  H32  single    0.930  0.020  1.080
 C5N  C28  H33  single    0.930  0.020  1.080
 C5N  C29  H34  single    0.930  0.020  1.080
 C5N  C31  H35  single    0.970  0.020  1.090
 C5N  C31  H36  single    0.970  0.020  1.090
 C5N  C32  H37  single    0.970  0.020  1.090
 C5N  C32  H38  single    0.970  0.020  1.090
 C5N  C32  H39  single    0.970  0.020  1.090
 C5N  C16  H40  single    0.970  0.020  1.090
 C5N  C17  H41  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
 C5N  C2   O1   C1   119.27  3.000
 C5N  H3   C1   H2   108.89  3.000
 C5N  H3   C1   H1   108.95  3.000
 C5N  H2   C1   H1   108.89  3.000
 C5N  H3   C1   O1   111.74  3.000
 C5N  H2   C1   O1   111.84  3.000
 C5N  H1   C1   O1   106.44  3.000
 C5N  C12  C2   C3   121.05  3.000
 C5N  C3   C2   O1   123.86  3.000
 C5N  C12  C2   O1   115.09  3.000
 C5N  H4   C3   C4   119.46  3.000
 C5N  H4   C3   C2   119.08  3.000
 C5N  C4   C3   C2   121.44  3.000
 C5N  C10  C4   N1   123.14  3.000
 C5N  N1   C4   C3   119.52  3.000
 C5N  C10  C4   C3   117.31  3.000
 C5N  C9   N1   C5   111.60  3.000
 C5N  C9   N1   C4   117.26  3.000
 C5N  C5   N1   C4   117.67  3.000
 C5N  H6   C5   H5   107.44  3.000
 C5N  H6   C5   C6   109.51  3.000
 C5N  H5   C5   C6   107.92  3.000
 C5N  H6   C5   N1   111.83  3.000
 C5N  H5   C5   N1   109.50  3.000
 C5N  C6   C5   N1   110.51  3.000
 C5N  H8   C6   H7   107.11  3.000
 C5N  H8   C6   N2   109.22  3.000
 C5N  H7   C6   N2   111.59  3.000
 C5N  H8   C6   C5   108.54  3.000
 C5N  H7   C6   C5   108.94  3.000
 C5N  N2   C6   C5   111.31  3.000
 C5N  C8   N2   C7   111.64  3.000
 C5N  C7   N2   C6   111.61  3.000
 C5N  C8   N2   C6   109.69  3.000
 C5N  H12  C7   H11  107.73  3.000
 C5N  H12  C7   H10  107.80  3.000
 C5N  H11  C7   H10  107.78  3.000
 C5N  H12  C7   N2   113.15  3.000
 C5N  H11  C7   N2   110.06  3.000
 C5N  H10  C7   N2   110.14  3.000
 C5N  H14  C8   H13  107.22  3.000
 C5N  H14  C8   C9   108.69  3.000
 C5N  H13  C8   C9   109.13  3.000
 C5N  H14  C8   N2   109.25  3.000
 C5N  H13  C8   N2   111.67  3.000
 C5N  C9   C8   N2   110.77  3.000
 C5N  H16  C9   H15  107.32  3.000
 C5N  H16  C9   C8   108.17  3.000
 C5N  H15  C9   C8   109.40  3.000
 C5N  H16  C9   N1   110.38  3.000
 C5N  H15  C9   N1   110.72  3.000
 C5N  C8   C9   N1   110.75  3.000
 C5N  H17  C10  C11  117.35  3.000
 C5N  H17  C10  C4   121.36  3.000
 C5N  C11  C10  C4   121.29  3.000
 C5N  H18  C11  C12  119.56  3.000
 C5N  H18  C11  C10  118.81  3.000
 C5N  C12  C11  C10  121.63  3.000
 C5N  N3   C12  C11  126.32  3.000
 C5N  C11  C12  C2   117.28  3.000
 C5N  N3   C12  C2   116.40  3.000
 C5N  H19  N3   C13  113.17  3.000
 C5N  H19  N3   C12  115.49  3.000
 C5N  C13  N3   C12  131.34  3.000
 C5N  N8   C13  N4   125.19  3.000
 C5N  N8   C13  N3   113.98  3.000
 C5N  N4   C13  N3   120.83  3.000
 C5N  C14  N4   C13  116.61  3.000
 C5N  H20  C14  C15  120.20  3.000
 C5N  H20  C14  N4   115.99  3.000
 C5N  C15  C14  N4   123.82  3.000
 C5N  C33  C15  C16  121.09  3.000
 C5N  C33  C15  C14  114.30  3.000
 C5N  C16  C15  C14  124.53  3.000
 C5N  H40  C16  H21  106.50  3.000
 C5N  H40  C16  C17  110.08  3.000
 C5N  H21  C16  C17  108.40  3.000
 C5N  H40  C16  C15  110.11  3.000
 C5N  H21  C16  C15  108.54  3.000
 C5N  C17  C16  C15  112.97  3.000
 C5N  H41  C17  H22  106.53  3.000
 C5N  H41  C17  C18  109.36  3.000
 C5N  H22  C17  C18  111.25  3.000
 C5N  H41  C17  C16  110.36  3.000
 C5N  H22  C17  C16  109.83  3.000
 C5N  C18  C17  C16  109.47  3.000
 C5N  C21  C18  C19  103.68  3.000
 C5N  C21  C18  C17  134.75  3.000
 C5N  C19  C18  C17  121.55  3.000
 C5N  C33  C19  N5   129.60  3.000
 C5N  N5   C19  C18  107.51  3.000
 C5N  C33  C19  C18  122.84  3.000
 C5N  N6   N5   C20  120.01  3.000
 C5N  C20  N5   C19  128.65  3.000
 C5N  N6   N5   C19  111.34  3.000
 C5N  H25  C20  H24  109.73  3.000
 C5N  H25  C20  H23  108.87  3.000
 C5N  H24  C20  H23  109.59  3.000
 C5N  H25  C20  N5   110.68  3.000
 C5N  H24  C20  N5   107.60  3.000
 C5N  H23  C20  N5   110.36  3.000
 C5N  C21  N6   N5   106.65  3.000
 C5N  C22  C21  N6   121.18  3.000
 C5N  N6   C21  C18  110.82  3.000
 C5N  C22  C21  C18  128.00  3.000
 C5N  N7   C22  C21  114.96  3.000
 C5N  N7   C22  O2   123.74  3.000
 C5N  C21  C22  O2   121.30  3.000
 C5N  H26  N7   C23  118.86  3.000
 C5N  H26  N7   C22  117.95  3.000
 C5N  C23  N7   C22  123.15  3.000
 C5N  C30  C23  C24  121.57  3.000
 C5N  C30  C23  N7   119.31  3.000
 C5N  C24  C23  N7   119.11  3.000
 C5N  C27  C24  C25  119.57  3.000
 C5N  C27  C24  C23  118.43  3.000
 C5N  C25  C24  C23  121.98  3.000
 C5N  H28  C25  H27  106.50  3.000
 C5N  H28  C25  C26  109.60  3.000
 C5N  H27  C25  C26  109.09  3.000
 C5N  H28  C25  C24  110.65  3.000
 C5N  H27  C25  C24  108.74  3.000
 C5N  C26  C25  C24  112.09  3.000
 C5N  H31  C26  H30  107.63  3.000
 C5N  H31  C26  H29  107.83  3.000
 C5N  H30  C26  H29  107.91  3.000
 C5N  H31  C26  C25  110.89  3.000
 C5N  H30  C26  C25  111.60  3.000
 C5N  H29  C26  C25  110.82  3.000
 C5N  H32  C27  C28  120.02  3.000
 C5N  H32  C27  C24  119.13  3.000
 C5N  C28  C27  C24  120.84  3.000
 C5N  H33  C28  C29  120.00  3.000
 C5N  H33  C28  C27  120.11  3.000
 C5N  C29  C28  C27  119.89  3.000
 C5N  H34  C29  C30  119.15  3.000
 C5N  H34  C29  C28  119.89  3.000
 C5N  C30  C29  C28  120.97  3.000
 C5N  C31  C30  C29  119.68  3.000
 C5N  C31  C30  C23  121.96  3.000
 C5N  C29  C30  C23  118.30  3.000
 C5N  H36  C31  H35  106.07  3.000
 C5N  H36  C31  C32  109.61  3.000
 C5N  H35  C31  C32  108.96  3.000
 C5N  H36  C31  C30  111.04  3.000
 C5N  H35  C31  C30  108.49  3.000
 C5N  C32  C31  C30  112.44  3.000
 C5N  H39  C32  H38  107.84  3.000
 C5N  H39  C32  H37  107.64  3.000
 C5N  H38  C32  H37  107.89  3.000
 C5N  H39  C32  C31  110.64  3.000
 C5N  H38  C32  C31  111.07  3.000
 C5N  H37  C32  C31  111.61  3.000
 C5N  N8   C33  C19  120.96  3.000
 C5N  C19  C33  C15  115.83  3.000
 C5N  N8   C33  C15  123.19  3.000
 C5N  C33  N8   C13  116.87  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
 C5N  CONST_01  C10  C11  C12  C2      0.00   0.0  0
 C5N  CONST_02  C10  C4   C3   C2      0.00   0.0  0
 C5N  CONST_03  C11  C12  C2   C3      0.00   0.0  0
 C5N  CONST_04  C11  C10  C4   C3      0.00   0.0  0
 C5N  CONST_05  C12  C2   C3   C4      0.00   0.0  0
 C5N  CONST_06  C12  C11  C10  C4      0.00   0.0  0
 C5N  CONST_07  C15  C14  N4   C13     0.00   0.0  0
 C5N  CONST_08  C15  C33  N8   C13     0.00   0.0  0
 C5N  CONST_09  C19  C33  N8   C13   180.00   0.0  0
 C5N  CONST_10  C33  C15  C14  N4      0.00   0.0  0
 C5N  CONST_11  C33  N8   C13  N4      0.00   0.0  0
 C5N  CONST_12  N8   C13  N4   C14     0.00   0.0  0
 C5N  CONST_13  N8   C33  C15  C14     0.00   0.0  0
 C5N  CONST_14  C19  C33  C15  C14   180.00   0.0  0
 C5N  CONST_15  C18  C19  C33  C15     0.00   0.0  0
 C5N  CONST_16  N5   C19  C33  C15   180.00   0.0  0
 C5N  CONST_18  N6   N5   C19  C18     0.00   0.0  0
 C5N  CONST_19  N5   N6   C21  C18     0.00   0.0  0
 C5N  CONST_20  N6   C21  C18  C19     0.00   0.0  0
 C5N  CONST_21  C21  N6   N5   C19     0.00   0.0  0
 C5N  CONST_22  N8   C33  C19  N5      0.00   0.0  0
 C5N  CONST_23  C21  C18  C19  N5      0.00   0.0  0
 C5N  CONST_24  C33  C19  N5   N6    180.00   0.0  0
 C5N  CONST_25  C33  C19  C18  C21   180.00   0.0  0
 C5N  CONST_26  C28  C27  C24  C23     0.00   0.0  0
 C5N  CONST_27  C28  C29  C30  C23     0.00   0.0  0
 C5N  CONST_28  C29  C28  C27  C24     0.00   0.0  0
 C5N  CONST_29  C29  C30  C23  C24     0.00   0.0  0
 C5N  CONST_30  C30  C23  C24  C27     0.00   0.0  0
 C5N  CONST_31  C30  C29  C28  C27     0.00   0.0  0
 C5N  CONST_32  N1   C4   C3   C2    180.00   0.0  0
 C5N  CONST_33  C11  C10  C4   N1    180.00   0.0  0
 C5N  CONST_34  C11  C12  C2   O1    180.00   0.0  0
 C5N  CONST_35  C4   C3   C2   O1    180.00   0.0  0
 C5N  CONST_36  N3   C12  C2   C3    180.00   0.0  0
 C5N  CONST_37  N3   C12  C11  C10   180.00   0.0  0
 C5N  CONST_38  C14  N4   C13  N3    180.00   0.0  0
 C5N  CONST_39  C33  N8   C13  N3    180.00   0.0  0
 C5N  CONST_40  C22  C21  C18  C17     0.00   0.0  0
 C5N  CONST_41  C20  N5   C19  C18   180.00   0.0  0
 C5N  CONST_42  C22  C21  C18  C19   180.00   0.0  0
 C5N  CONST_43  C22  C21  N6   N5    180.00   0.0  0
 C5N  CONST_44  C33  C19  N5   C20     0.00   0.0  0
 C5N  CONST_45  C21  N6   N5   C20   180.00   0.0  0
 C5N  CONST_46  C27  C24  C23  N7    180.00   0.0  0
 C5N  CONST_47  C29  C30  C23  N7    180.00   0.0  0
 C5N  CONST_48  C31  C30  C23  C24   180.00   0.0  0
 C5N  CONST_49  C28  C27  C24  C25   180.00   0.0  0
 C5N  CONST_50  C30  C23  C24  C25   180.00   0.0  0
 C5N  CONST_51  C31  C30  C29  C28   180.00   0.0  0
 C5N  CONST_52  H18  C11  C12  C2    180.00   0.0  0
 C5N  CONST_53  H17  C10  C4   C3    180.00   0.0  0
 C5N  CONST_54  H4   C3   C4   N1      0.00   0.0  0
 C5N  CONST_55  H20  C14  N4   C13   180.00   0.0  0
 C5N  CONST_56  H32  C27  C24  C23   180.00   0.0  0
 C5N  CONST_57  H34  C29  C30  C23   180.00   0.0  0
 C5N  CONST_58  H33  C28  C27  C24   180.00   0.0  0
 C5N  CONST_59  C23  N7   C22  C21   180.00   0.0  0
 C5N  CONST_63  C23  N7   C22  O2      0.00   0.0  0
 C5N  Var_01    C5   N1   C4   C3    173.98  30.0  2
 C5N  Var_02    C6   C5   N1   C4   -165.65  30.0  1
 C5N  Var_03    C8   C9   N1   C4    164.97  30.0  1
 C5N  Var_04    N2   C6   C5   N1    -56.51  30.0  1
 C5N  Var_05    N2   C8   C9   N1     56.91  30.0  1
 C5N  Var_06    C8   N2   C6   C5     58.36  30.0  1
 C5N  Var_07    C9   C8   N2   C6    -58.40  30.0  1
 C5N  Var_08    C17  C16  C15  C14   146.91  30.0  1
 C5N  Var_09    C18  C17  C16  C15    45.16  30.0  1
 C5N  Var_10    C19  C18  C17  C16   -28.89  30.0  1
 C5N  Var_11    C13  N3   C12  C2   -176.77  30.0  2
 C5N  Var_12    N4   C13  N3   C12     0.76  30.0  2
 C5N  Var_13    C18  C21  C22  O2      6.74  30.0  2
 C5N  Var_14    C12  C2   O1   C1   -179.11  30.0  2
 C5N  Var_15    C26  C25  C24  C23    89.79  30.0  2
 C5N  Var_16    C32  C31  C30  C23    77.02  30.0  2
 C5N  Var_17    H10  C7   N2   C6     59.36  30.0  3
 C5N  Var_18    H23  C20  N5   C19    50.65  30.0  2
 C5N  Var_19    H1   C1   O1   C2    178.40  30.0  3
 C5N  Var_20    H29  C26  C25  C24   178.99  30.0  3
 C5N  Var_21    H37  C32  C31  C30   -63.45  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
 C5N  plan-1  O1   0.020
 C5N  plan-1  C2   0.020
 C5N  plan-1  C3   0.020
 C5N  plan-1  C4   0.020
 C5N  plan-1  N1   0.020
 C5N  plan-1  C10  0.020
 C5N  plan-1  C11  0.020
 C5N  plan-1  C12  0.020
 C5N  plan-1  N3   0.020
 C5N  plan-1  H4   0.020
 C5N  plan-1  H17  0.020
 C5N  plan-1  H18  0.020
 C5N  plan-2  C17  0.020
 C5N  plan-2  C18  0.020
 C5N  plan-2  C19  0.020
 C5N  plan-2  N5   0.020
 C5N  plan-2  C20  0.020
 C5N  plan-2  N6   0.020
 C5N  plan-2  C21  0.020
 C5N  plan-2  C22  0.020
 C5N  plan-2  C33  0.020
 C5N  plan-3  N3   0.020
 C5N  plan-3  C13  0.020
 C5N  plan-3  N4   0.020
 C5N  plan-3  C14  0.020
 C5N  plan-3  C15  0.020
 C5N  plan-3  C16  0.020
 C5N  plan-3  C19  0.020
 C5N  plan-3  C33  0.020
 C5N  plan-3  N8   0.020
 C5N  plan-3  H20  0.020
 C5N  plan-4  N7   0.020
 C5N  plan-4  C23  0.020
 C5N  plan-4  C24  0.020
 C5N  plan-4  C25  0.020
 C5N  plan-4  C27  0.020
 C5N  plan-4  C28  0.020
 C5N  plan-4  C29  0.020
 C5N  plan-4  C30  0.020
 C5N  plan-4  C31  0.020
 C5N  plan-4  H32  0.020
 C5N  plan-4  H33  0.020
 C5N  plan-4  H34  0.020
 C5N  plan-5  O2   0.020
 C5N  plan-5  C21  0.020
 C5N  plan-5  C22  0.020
 C5N  plan-5  N7   0.020
 C5N  plan-5  C23  0.020
 C5N  plan-5  H26  0.020

