# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 02:45:11 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: 4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2
#
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
 9YQ  9YQ  4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide  ligand  69  40  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9YQ
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
 9YQ  C4   C  CR6   0   0.285   -7.2935   0.6526  -0.0518
 9YQ  C5   C  CH3   0  -0.532   -6.2394   2.4148   1.2921
 9YQ  C6   C  CR6   0   0.488   -5.0981   0.3504   0.7749
 9YQ  N1   N  N     0  -0.488   -4.0019   1.0559   0.6136
 9YQ  C7   C  CR6   0   0.613   -2.8502   0.3972   0.4506
 9YQ  C8   C  CR6   0   0.361   -0.4029   0.9065   0.2306
 9YQ  N2   N  NH1   0  -0.766   -1.7580   1.2013   0.3536
 9YQ  C9   C  CR16  0  -0.319    0.4876   1.9780   0.3392
 9YQ  C10  C  CR16  0  -0.319    1.8480   1.7868   0.2273
 9YQ  C11  C  CR6   0   0.372    2.3819   0.5170   0.0037
 9YQ  C12  C  C     0   0.523    4.5503  -0.6914  -0.2128
 9YQ  N3   N  NH1   0  -0.754    3.7748   0.4207  -0.0951
 9YQ  C13  C  CR6   0  -0.054    6.0135  -0.4166  -0.3074
 9YQ  C14  C  CR16  0  -0.244    6.8986  -1.3814   0.1625
 9YQ  C15  C  CR16  0  -0.294    8.2697  -1.2041   0.1101
 9YQ  O2   O  O     0  -0.466   -8.2601  -2.5492   1.1444
 9YQ  C27  C  C     0   0.558   -7.4043  -1.7480   0.8053
 9YQ  C3   C  CR6   0  -0.079   -7.7454  -0.6653  -0.1604
 9YQ  C2   C  CR16  0  -0.324   -8.6958  -0.9887  -1.1282
 9YQ  N6   N  NT    0  -0.560   -6.1435  -1.8239   1.2935
 9YQ  C26  C  CH3   0  -0.518   -5.8624  -2.8610   2.2780
 9YQ  C25  C  CR6   0   0.150   -5.0645  -1.0516   0.8304
 9YQ  N    N  NT    0  -0.569   -6.3048   1.0226   0.8861
 9YQ  C28  C  CR16  0  -0.262   -7.8419   1.6121  -0.9040
 9YQ  C29  C  CR16  0  -0.271   -8.7843   1.2662  -1.8535
 9YQ  C1   C  CR6   0   0.122   -9.2172  -0.0484  -2.0005
 9YQ  C    C  CH3   0  -0.708  -10.2057  -0.4284  -3.0628
 9YQ  C24  C  CR16  0  -0.013   -3.8330  -1.6198   0.5716
 9YQ  N5   N  N     0  -0.455   -2.7266  -0.9184   0.3676
 9YQ  C23  C  CR16  0  -0.285    0.1283  -0.3610  -0.0009
 9YQ  C22  C  CR16  0  -0.293    1.4985  -0.5535  -0.1110
 9YQ  O1   O  O     0  -0.424    4.1174  -1.8264  -0.2270
 9YQ  C21  C  CR16  0  -0.263    6.5448   0.7373  -0.8779
 9YQ  C20  C  CR16  0  -0.317    7.9113   0.9221  -0.9513
 9YQ  C16  C  CR6   0   0.397    8.7949  -0.0375  -0.4514
 9YQ  C17  C  C     0   0.558   11.2284  -0.4826  -0.0971
 9YQ  O    O  O     0  -0.404   11.1284  -1.5134   0.5243
 9YQ  C18  C  CH2   0  -0.582   12.5636   0.1417  -0.4594
 9YQ  C19  C  CH3   0  -0.639   13.7360  -0.5044   0.2556
 9YQ  H1   H  HCH3  0   0.248   -7.2396   2.7476   1.5597
 9YQ  H2   H  HCH3  0   0.259   -5.6090   2.4977   2.1732
 9YQ  H3   H  HCH3  0   0.225   -5.8345   3.0832   0.5294
 9YQ  H4   H  HNH1  0   0.381   -1.9820   2.1781   0.4514
 9YQ  H5   H  HCR6  0   0.232    0.1183   2.9803   0.5208
 9YQ  H6   H  HCR6  0   0.229    2.5008   2.6465   0.3205
 9YQ  H7   H  HNH1  0   0.384    4.2632   1.2873   0.0570
 9YQ  H8   H  HCR6  0   0.262    6.5100  -2.2956   0.5905
 9YQ  H9   H  HCR6  0   0.295    8.9161  -1.9713   0.5022
 9YQ  H10  H  HNH1  0   0.373   10.3780   1.0895  -1.0471
 9YQ  H11  H  HCR6  0   0.235   -9.0419  -2.0127  -1.1847
 9YQ  H12  H  HCH3  0   0.257   -6.6601  -2.9099   3.0144
 9YQ  H13  H  HCH3  0   0.242   -5.7589  -3.8439   1.8187
 9YQ  H14  H  HCH3  0   0.244   -4.9384  -2.6170   2.7939
 9YQ  H15  H  HCR6  0   0.247   -7.5242   2.6430  -0.8387
 9YQ  H16  H  HCR6  0   0.226   -9.1810   2.0385  -2.5018
 9YQ  H17  H  HCH3  0   0.239   -9.7286  -0.4799  -4.0434
 9YQ  H18  H  HCH3  0   0.236  -10.6484  -1.4037  -2.8662
 9YQ  H19  H  HCH3  0   0.233  -11.0165   0.2963  -3.1357
 9YQ  H20  H  HCR6  0   0.263   -3.7229  -2.6994   0.5599
 9YQ  H21  H  HCR6  0   0.288   -0.5268  -1.2119  -0.0893
 9YQ  H22  H  HCR6  0   0.286    1.8645  -1.5518  -0.2842
 9YQ  H23  H  HCR6  0   0.228    5.9022   1.4973  -1.3058
 9YQ  H24  H  HCR6  0   0.225    8.2963   1.8266  -1.4081
 9YQ  H25  H  HCH2  0   0.256   12.6905   0.0579  -1.5440
 9YQ  H26  H  HCH2  0   0.237   12.5351   1.2146  -0.2460
 9YQ  H27  H  HCH3  0   0.234   13.6563  -0.3905   1.3355
 9YQ  H28  H  HCH3  0   0.242   13.7978  -1.5692   0.0403
 9YQ  H29  H  HCH3  0   0.223   14.6692  -0.0414  -0.0622
 9YQ  N4   N  NH1   0  -0.752   10.1559   0.2353  -0.5618

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
 9YQ  C5   N    single    1.452  0.020  1.452
 9YQ  C    C1   single    1.500  0.020  1.500
 9YQ  O2   C27  double    1.220  0.020  1.220
 9YQ  C29  C28  aromatic  1.382  0.020  1.382
 9YQ  C29  C1   aromatic  1.392  0.020  1.392
 9YQ  C28  C4   aromatic  1.396  0.020  1.396
 9YQ  C1   C2   aromatic  1.384  0.020  1.384
 9YQ  N    C4   single    1.412  0.020  1.412
 9YQ  N    C6   single    1.386  0.020  1.386
 9YQ  C4   C3   aromatic  1.397  0.020  1.397
 9YQ  C2   C3   aromatic  1.394  0.020  1.394
 9YQ  C3   C27  single    1.490  0.020  1.490
 9YQ  C27  N6   single    1.354  0.020  1.354
 9YQ  N6   C26  single    1.457  0.020  1.457
 9YQ  N6   C25  single    1.405  0.020  1.405
 9YQ  C6   C25  aromatic  1.403  0.020  1.403
 9YQ  C6   N1   aromatic  1.314  0.020  1.314
 9YQ  C25  C24  aromatic  1.381  0.020  1.381
 9YQ  N1   C7   aromatic  1.337  0.020  1.337
 9YQ  C20  C21  aromatic  1.381  0.020  1.381
 9YQ  C20  C16  aromatic  1.397  0.020  1.397
 9YQ  C18  C19  single    1.518  0.020  1.518
 9YQ  C18  C17  single    1.518  0.020  1.518
 9YQ  C21  C13  aromatic  1.393  0.020  1.393
 9YQ  C22  C23  aromatic  1.388  0.020  1.388
 9YQ  C22  C11  aromatic  1.393  0.020  1.393
 9YQ  C23  C8   aromatic  1.394  0.020  1.394
 9YQ  N4   C16  single    1.392  0.020  1.392
 9YQ  N4   C17  single    1.372  0.020  1.372
 9YQ  C16  C15  aromatic  1.397  0.020  1.397
 9YQ  N3   C11  single    1.400  0.020  1.400
 9YQ  N3   C12  single    1.361  0.020  1.361
 9YQ  C17  O    double    1.208  0.020  1.208
 9YQ  C13  C12  single    1.492  0.020  1.492
 9YQ  C13  C14  aromatic  1.391  0.020  1.391
 9YQ  C24  N5   aromatic  1.326  0.020  1.326
 9YQ  C11  C10  aromatic  1.395  0.020  1.395
 9YQ  C7   N5   aromatic  1.324  0.020  1.324
 9YQ  C7   N2   single    1.360  0.020  1.360
 9YQ  C12  O1   double    1.215  0.020  1.215
 9YQ  C8   N2   single    1.392  0.020  1.392
 9YQ  C8   C9   aromatic  1.398  0.020  1.398
 9YQ  C15  C14  aromatic  1.383  0.020  1.383
 9YQ  C10  C9   aromatic  1.378  0.020  1.378
 9YQ  C5   H1   single    0.970  0.020  1.090
 9YQ  C5   H2   single    0.970  0.020  1.090
 9YQ  C5   H3   single    0.970  0.020  1.090
 9YQ  N2   H4   single    0.860  0.020  1.020
 9YQ  C9   H5   single    0.930  0.020  1.080
 9YQ  C10  H6   single    0.930  0.020  1.080
 9YQ  N3   H7   single    0.860  0.020  1.020
 9YQ  C14  H8   single    0.930  0.020  1.080
 9YQ  C15  H9   single    0.930  0.020  1.080
 9YQ  N4   H10  single    0.860  0.020  1.020
 9YQ  C2   H11  single    0.930  0.020  1.080
 9YQ  C26  H12  single    0.970  0.020  1.090
 9YQ  C26  H13  single    0.970  0.020  1.090
 9YQ  C26  H14  single    0.970  0.020  1.090
 9YQ  C28  H15  single    0.930  0.020  1.080
 9YQ  C29  H16  single    0.930  0.020  1.080
 9YQ  C    H17  single    0.970  0.020  1.090
 9YQ  C    H18  single    0.970  0.020  1.090
 9YQ  C    H19  single    0.970  0.020  1.090
 9YQ  C24  H20  single    0.930  0.020  1.080
 9YQ  C23  H21  single    0.930  0.020  1.080
 9YQ  C22  H22  single    0.930  0.020  1.080
 9YQ  C21  H23  single    0.930  0.020  1.080
 9YQ  C20  H24  single    0.930  0.020  1.080
 9YQ  C18  H25  single    0.970  0.020  1.090
 9YQ  C18  H26  single    0.970  0.020  1.090
 9YQ  C19  H27  single    0.970  0.020  1.090
 9YQ  C19  H28  single    0.970  0.020  1.090
 9YQ  C19  H29  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
 9YQ  C28  C4   N    120.04  3.000
 9YQ  N    C4   C3   121.68  3.000
 9YQ  C28  C4   C3   118.29  3.000
 9YQ  H3   C5   H2   107.73  3.000
 9YQ  H3   C5   H1   109.00  3.000
 9YQ  H2   C5   H1   108.10  3.000
 9YQ  H3   C5   N    114.11  3.000
 9YQ  H2   C5   N    109.03  3.000
 9YQ  H1   C5   N    108.71  3.000
 9YQ  N    C6   C25  120.15  3.000
 9YQ  C25  C6   N1   121.42  3.000
 9YQ  N    C6   N1   118.42  3.000
 9YQ  C7   N1   C6   117.99  3.000
 9YQ  N5   C7   N2   120.54  3.000
 9YQ  N2   C7   N1   114.16  3.000
 9YQ  N5   C7   N1   125.29  3.000
 9YQ  C23  C8   C9   117.87  3.000
 9YQ  C9   C8   N2   116.80  3.000
 9YQ  C23  C8   N2   125.33  3.000
 9YQ  H4   N2   C8   115.50  3.000
 9YQ  H4   N2   C7   112.84  3.000
 9YQ  C8   N2   C7   131.52  3.000
 9YQ  H5   C9   C10  118.58  3.000
 9YQ  H5   C9   C8   120.34  3.000
 9YQ  C10  C9   C8   121.08  3.000
 9YQ  H6   C10  C11  120.35  3.000
 9YQ  H6   C10  C9   118.53  3.000
 9YQ  C11  C10  C9   121.12  3.000
 9YQ  C22  C11  N3   124.93  3.000
 9YQ  N3   C11  C10  117.04  3.000
 9YQ  C22  C11  C10  118.03  3.000
 9YQ  O1   C12  C13  121.39  3.000
 9YQ  O1   C12  N3   124.16  3.000
 9YQ  C13  C12  N3   114.45  3.000
 9YQ  H7   N3   C12  116.12  3.000
 9YQ  H7   N3   C11  114.40  3.000
 9YQ  C12  N3   C11  129.01  3.000
 9YQ  C21  C13  C14  118.06  3.000
 9YQ  C14  C13  C12  118.35  3.000
 9YQ  C21  C13  C12  123.56  3.000
 9YQ  H8   C14  C15  118.65  3.000
 9YQ  H8   C14  C13  119.42  3.000
 9YQ  C15  C14  C13  121.93  3.000
 9YQ  H9   C15  C16  121.03  3.000
 9YQ  H9   C15  C14  119.32  3.000
 9YQ  C16  C15  C14  119.65  3.000
 9YQ  N6   C27  C3   119.17  3.000
 9YQ  N6   C27  O2   121.06  3.000
 9YQ  C3   C27  O2   119.77  3.000
 9YQ  C2   C3   C27  115.93  3.000
 9YQ  C27  C3   C4   124.11  3.000
 9YQ  C2   C3   C4   119.54  3.000
 9YQ  H11  C2   C1   119.29  3.000
 9YQ  H11  C2   C3   118.26  3.000
 9YQ  C1   C2   C3   122.44  3.000
 9YQ  C25  N6   C26  117.75  3.000
 9YQ  C25  N6   C27  124.42  3.000
 9YQ  C26  N6   C27  117.58  3.000
 9YQ  H14  C26  H13  108.79  3.000
 9YQ  H14  C26  H12  108.23  3.000
 9YQ  H13  C26  H12  108.34  3.000
 9YQ  H14  C26  N6   108.97  3.000
 9YQ  H13  C26  N6   112.05  3.000
 9YQ  H12  C26  N6   110.38  3.000
 9YQ  C24  C25  N6   121.36  3.000
 9YQ  C24  C25  C6   115.15  3.000
 9YQ  N6   C25  C6   122.93  3.000
 9YQ  C6   N    C5   116.64  3.000
 9YQ  C6   N    C4   115.42  3.000
 9YQ  C5   N    C4   117.94  3.000
 9YQ  H15  C28  C29  118.74  3.000
 9YQ  H15  C28  C4   120.23  3.000
 9YQ  C29  C28  C4   121.03  3.000
 9YQ  H16  C29  C1   119.75  3.000
 9YQ  H16  C29  C28  118.84  3.000
 9YQ  C1   C29  C28  121.41  3.000
 9YQ  C    C1   C29  121.27  3.000
 9YQ  C29  C1   C2   117.25  3.000
 9YQ  C    C1   C2   121.48  3.000
 9YQ  H19  C    H18  107.76  3.000
 9YQ  H19  C    H17  107.24  3.000
 9YQ  H18  C    H17  107.32  3.000
 9YQ  H19  C    C1   111.66  3.000
 9YQ  H18  C    C1   111.53  3.000
 9YQ  H17  C    C1   111.11  3.000
 9YQ  H20  C24  N5   116.10  3.000
 9YQ  H20  C24  C25  120.12  3.000
 9YQ  N5   C24  C25  123.74  3.000
 9YQ  C24  N5   C7   115.99  3.000
 9YQ  H21  C23  C22  118.96  3.000
 9YQ  H21  C23  C8   120.00  3.000
 9YQ  C22  C23  C8   121.03  3.000
 9YQ  H22  C22  C23  118.47  3.000
 9YQ  H22  C22  C11  120.67  3.000
 9YQ  C23  C22  C11  120.87  3.000
 9YQ  H23  C21  C20  118.17  3.000
 9YQ  H23  C21  C13  121.12  3.000
 9YQ  C20  C21  C13  120.68  3.000
 9YQ  H24  C20  C16  119.95  3.000
 9YQ  H24  C20  C21  119.06  3.000
 9YQ  C16  C20  C21  120.99  3.000
 9YQ  C20  C16  N4   117.08  3.000
 9YQ  N4   C16  C15  124.26  3.000
 9YQ  C20  C16  C15  118.66  3.000
 9YQ  C18  C17  O    123.14  3.000
 9YQ  O    C17  N4   123.80  3.000
 9YQ  C18  C17  N4   113.06  3.000
 9YQ  H26  C18  H25  105.73  3.000
 9YQ  H26  C18  C19  110.22  3.000
 9YQ  H25  C18  C19  110.15  3.000
 9YQ  H26  C18  C17  109.50  3.000
 9YQ  H25  C18  C17  107.86  3.000
 9YQ  C19  C18  C17  113.08  3.000
 9YQ  H29  C19  H28  108.04  3.000
 9YQ  H29  C19  H27  107.92  3.000
 9YQ  H28  C19  H27  107.62  3.000
 9YQ  H29  C19  C18  110.09  3.000
 9YQ  H28  C19  C18  111.55  3.000
 9YQ  H27  C19  C18  111.48  3.000
 9YQ  H10  N4   C17  115.76  3.000
 9YQ  H10  N4   C16  114.83  3.000
 9YQ  C17  N4   C16  129.40  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
 9YQ  CONST_01  C1   C29  C28  C4      0.00   0.0  0
 9YQ  CONST_02  N5   C7   N1   C6      0.00   0.0  0
 9YQ  CONST_03  C24  N5   C7   N1      0.00   0.0  0
 9YQ  CONST_04  C25  C24  N5   C7      0.00   0.0  0
 9YQ  CONST_05  C11  C22  C23  C8      0.00   0.0  0
 9YQ  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 9YQ  CONST_07  C22  C23  C8   C9      0.00   0.0  0
 9YQ  CONST_08  C22  C11  C10  C9      0.00   0.0  0
 9YQ  CONST_09  C23  C22  C11  C10     0.00   0.0  0
 9YQ  CONST_10  C23  C8   C9   C10     0.00   0.0  0
 9YQ  CONST_11  C16  C20  C21  C13     0.00   0.0  0
 9YQ  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 9YQ  CONST_13  C20  C21  C13  C14     0.00   0.0  0
 9YQ  CONST_14  C20  C16  C15  C14     0.00   0.0  0
 9YQ  CONST_15  C21  C20  C16  C15     0.00   0.0  0
 9YQ  CONST_16  C21  C13  C14  C15     0.00   0.0  0
 9YQ  CONST_17  C29  C1   C2   C3      0.00   0.0  0
 9YQ  CONST_18  C28  C29  C1   C2      0.00   0.0  0
 9YQ  CONST_19  N2   C7   N1   C6    180.00   0.0  0
 9YQ  CONST_20  C24  N5   C7   N2    180.00   0.0  0
 9YQ  CONST_21  C22  C23  C8   N2    180.00   0.0  0
 9YQ  CONST_22  C10  C9   C8   N2    180.00   0.0  0
 9YQ  CONST_23  N3   C11  C10  C9    180.00   0.0  0
 9YQ  CONST_24  C20  C21  C13  C12   180.00   0.0  0
 9YQ  CONST_25  C15  C14  C13  C12   180.00   0.0  0
 9YQ  CONST_26  C23  C22  C11  N3    180.00   0.0  0
 9YQ  CONST_27  N4   C16  C15  C14   180.00   0.0  0
 9YQ  CONST_28  C21  C20  C16  N4    180.00   0.0  0
 9YQ  CONST_29  C    C1   C2   C3    180.00   0.0  0
 9YQ  CONST_30  C    C1   C29  C28   180.00   0.0  0
 9YQ  CONST_31  H16  C29  C28  C4    180.00   0.0  0
 9YQ  CONST_32  H20  C24  N5   C7    180.00   0.0  0
 9YQ  CONST_33  H22  C22  C23  C8    180.00   0.0  0
 9YQ  CONST_34  H6   C10  C9   C8    180.00   0.0  0
 9YQ  CONST_35  H21  C23  C8   C9    180.00   0.0  0
 9YQ  CONST_36  H5   C9   C10  C11   180.00   0.0  0
 9YQ  CONST_37  H24  C20  C21  C13   180.00   0.0  0
 9YQ  CONST_38  H9   C15  C14  C13   180.00   0.0  0
 9YQ  CONST_39  H23  C21  C13  C14   180.00   0.0  0
 9YQ  CONST_40  H11  C2   C1   C29   180.00   0.0  0
 9YQ  CONST_41  H15  C28  C29  C1    180.00   0.0  0
 9YQ  CONST_42  H8   C14  C13  C21   180.00   0.0  0
 9YQ  CONST_43  C13  C12  N3   C11   180.00   0.0  0
 9YQ  CONST_44  C12  N3   C11  C10   180.00   0.0  0
 9YQ  CONST_45  C22  C11  N3   C12     0.00   0.0  0
 9YQ  CONST_46  C17  N4   C16  C15     0.00   0.0  0
 9YQ  CONST_47  C17  N4   C16  C20   180.00   0.0  0
 9YQ  CONST_48  H7   N3   C11  C10     0.00   0.0  0
 9YQ  CONST_49  H10  N4   C16  C15   180.00   0.0  0
 9YQ  CONST_50  O1   C12  N3   C11     0.00   0.0  0
 9YQ  CONST_51  C18  C17  N4   C16   180.00   0.0  0
 9YQ  CONST_52  O    C17  N4   C16     0.00   0.0  0
 9YQ  Var_01    C8   N2   C7   N1    177.30  30.0  2
 9YQ  Var_02    C23  C8   N2   C7      9.12  30.0  2
 9YQ  Var_03    C21  C13  C12  N3    -30.58  30.0  2
 9YQ  Var_04    H17  C    C1   C2   -103.17  30.0  2
 9YQ  Var_05    C19  C18  C17  N4    169.73  30.0  2
 9YQ  Var_06    H27  C19  C18  C17   -62.02  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
 9YQ  plan-1  C8   0.020
 9YQ  plan-1  N2   0.020
 9YQ  plan-1  C9   0.020
 9YQ  plan-1  C10  0.020
 9YQ  plan-1  C11  0.020
 9YQ  plan-1  N3   0.020
 9YQ  plan-1  C23  0.020
 9YQ  plan-1  C22  0.020
 9YQ  plan-1  H5   0.020
 9YQ  plan-1  H6   0.020
 9YQ  plan-1  H21  0.020
 9YQ  plan-1  H22  0.020
 9YQ  plan-2  C12  0.020
 9YQ  plan-2  C13  0.020
 9YQ  plan-2  C14  0.020
 9YQ  plan-2  C15  0.020
 9YQ  plan-2  C21  0.020
 9YQ  plan-2  C20  0.020
 9YQ  plan-2  C16  0.020
 9YQ  plan-2  H8   0.020
 9YQ  plan-2  H9   0.020
 9YQ  plan-2  H23  0.020
 9YQ  plan-2  H24  0.020
 9YQ  plan-2  N4   0.020
 9YQ  plan-3  C6   0.020
 9YQ  plan-3  N1   0.020
 9YQ  plan-3  C7   0.020
 9YQ  plan-3  N2   0.020
 9YQ  plan-3  N6   0.020
 9YQ  plan-3  C25  0.020
 9YQ  plan-3  N    0.020
 9YQ  plan-3  C24  0.020
 9YQ  plan-3  N5   0.020
 9YQ  plan-3  H20  0.020
 9YQ  plan-4  C4   0.020
 9YQ  plan-4  C27  0.020
 9YQ  plan-4  C3   0.020
 9YQ  plan-4  C2   0.020
 9YQ  plan-4  N    0.020
 9YQ  plan-4  C28  0.020
 9YQ  plan-4  C29  0.020
 9YQ  plan-4  C1   0.020
 9YQ  plan-4  C    0.020
 9YQ  plan-4  H11  0.020
 9YQ  plan-4  H15  0.020
 9YQ  plan-4  H16  0.020
 9YQ  plan-5  C11  0.020
 9YQ  plan-5  C12  0.020
 9YQ  plan-5  N3   0.020
 9YQ  plan-5  C13  0.020
 9YQ  plan-5  O1   0.020
 9YQ  plan-5  H7   0.020
 9YQ  plan-6  O2   0.020
 9YQ  plan-6  C27  0.020
 9YQ  plan-6  C3   0.020
 9YQ  plan-6  N6   0.020
 9YQ  plan-6  C26  0.020
 9YQ  plan-6  C25  0.020
 9YQ  plan-7  C16  0.020
 9YQ  plan-7  C17  0.020
 9YQ  plan-7  O    0.020
 9YQ  plan-7  C18  0.020
 9YQ  plan-7  H10  0.020
 9YQ  plan-7  N4   0.020

