# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:31:30 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@@H]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O
#
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
 8GN  8GN  ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide  ligand  63  34  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8GN
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
 8GN  C1   C  C     0   0.499  -2.5855   3.8121   0.2523
 8GN  C2   C  CR6   0   0.344  -1.8715   1.4682  -0.2017
 8GN  C3   C  CR16  0  -0.475  -0.4918   1.6101  -0.1385
 8GN  N6   N  N     0  -0.303   5.9931  -2.4226  -0.6445
 8GN  C7   C  CR6   0   0.214  -2.4330   0.2043  -0.4632
 8GN  C8   C  CH2   0  -0.268  -4.4304  -0.2573  -1.8114
 8GN  C9   C  CH2   0  -0.505  -5.8894  -0.5989  -1.4714
 8GN  C10  C  CH1   0  -0.052  -5.9684  -0.5811   0.0680
 8GN  C11  C  CH2   0  -0.282  -4.5041  -0.7070   0.4799
 8GN  C12  C  CH3   0  -0.531  -6.7588  -1.6658   2.0562
 8GN  C13  C  CH3   0  -0.528  -8.1908  -1.4581   0.1718
 8GN  C14  C  CR6   0   0.582   2.8006  -0.0222  -0.3537
 8GN  C15  C  CR16  0  -0.567   4.0692   0.6011  -0.2631
 8GN  C16  C  CR6   0   0.719   5.2067  -0.1703  -0.3484
 8GN  C19  C  CR15  0   0.032   5.3716  -3.5623  -0.8112
 8GN  C20  C  CSP   0  -0.007   2.9807  -4.3969  -0.9578
 8GN  C21  C  CH1   0  -0.109   6.8086   1.6320  -0.1994
 8GN  C22  C  CH2   0  -0.507   7.9800   2.0098   0.6436
 8GN  N7   N  NS    0  -0.270   2.1653  -5.2053  -1.0850
 8GN  C18  C  CR5   0  -0.338   3.9683  -3.4136  -0.8051
 8GN  N4   N  N     0  -0.468   5.0044  -1.5109  -0.5272
 8GN  N8   N  NH1   0  -0.674   6.4702   0.2497  -0.2702
 8GN  C23  C  CH2   0  -0.485   6.5981   2.3614   1.0942
 8GN  C17  C  CR56  0   0.688   3.7488  -2.0428  -0.6169
 8GN  N5   N  N     0  -0.528   2.6401  -1.3257  -0.5304
 8GN  C4   C  CR6   0   0.396   0.3487   0.5075  -0.3301
 8GN  C5   C  CR16  0  -0.335  -0.2028  -0.7484  -0.5834
 8GN  C6   C  CR16  0  -0.264  -1.5836  -0.8726  -0.6457
 8GN  N    N  NH1   0  -0.722  -2.7860   2.4980  -0.0182
 8GN  O    O  O     0  -0.471  -1.4842   4.3208   0.3720
 8GN  C    C  CH3   0  -0.788  -3.8690   4.5925   0.3921
 8GN  N1   N  NT    0  -0.554  -3.8445   0.1075  -0.5245
 8GN  N2   N  NT    0  -0.415  -6.8190  -1.6236   0.6088
 8GN  H1   H  HCR6  0   0.289  -0.0567   2.5774   0.0639
 8GN  H2   H  HCH2  0   0.216  -3.9292  -1.1269  -2.2563
 8GN  H3   H  HCH2  0   0.241  -4.3359   0.5693  -2.5172
 8GN  H4   H  HCH2  0   0.249  -6.5880   0.1051  -1.9220
 8GN  H5   H  HCH2  0   0.242  -6.1391  -1.5938  -1.8430
 8GN  H6   H  HCH1  0   0.203  -6.3205   0.4143   0.3956
 8GN  H7   H  HCH2  0   0.250  -4.2900  -0.3220   1.4780
 8GN  H8   H  HCH2  0   0.208  -4.1968  -1.7646   0.4471
 8GN  H9   H  HCH3  0   0.236  -7.4262  -2.4439   2.4284
 8GN  H10  H  HCH3  0   0.240  -5.7535  -1.9123   2.3981
 8GN  H11  H  HCH3  0   0.193  -7.0542  -0.7164   2.5310
 8GN  H12  H  HCH3  0   0.191  -8.6312  -0.4979   0.4859
 8GN  H13  H  HCH3  0   0.241  -8.2637  -1.5182  -0.9140
 8GN  H14  H  HCH3  0   0.234  -8.8084  -2.2564   0.5853
 8GN  H15  H  HCR6  0   0.306   4.1525   1.6700  -0.1356
 8GN  H16  H  HCR5  0   0.294   5.9297  -4.4776  -0.9349
 8GN  H17  H  HCH1  0   0.282   6.6499   2.1932  -1.1159
 8GN  H18  H  HCH2  0   0.265   8.4944   1.2153   1.1689
 8GN  H19  H  HCH2  0   0.266   8.6231   2.7969   0.2735
 8GN  H20  H  HNH1  0   0.418   7.1981  -0.4207  -0.4707
 8GN  H21  H  HCH2  0   0.264   6.2790   3.3935   1.0361
 8GN  H22  H  HCH2  0   0.265   6.1776   1.8026   1.9201
 8GN  H23  H  HNH1  0   0.422   1.9271   1.7548  -0.0938
 8GN  H24  H  HCR6  0   0.289   0.4249  -1.6109  -0.7287
 8GN  H25  H  HCR6  0   0.256  -2.0054  -1.8504  -0.8475
 8GN  H26  H  HNH1  0   0.407  -3.7406   2.1626  -0.1044
 8GN  H27  H  HCH3  0   0.268  -4.4932   4.1712   1.1812
 8GN  H28  H  HCH3  0   0.265  -3.6569   5.6313   0.6294
 8GN  H29  H  HCH3  0   0.270  -4.4463   4.5552  -0.5330
 8GN  N3   N  NH1   0  -0.801   1.7132   0.7824  -0.2528

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
 8GN  C12  N2   single    1.449  0.020  1.449
 8GN  C13  N2   single    1.449  0.020  1.449
 8GN  N2   C10  single    1.450  0.020  1.450
 8GN  C9   C10  single    1.542  0.020  1.542
 8GN  C9   C8   single    1.537  0.020  1.537
 8GN  C10  C11  single    1.526  0.020  1.526
 8GN  C8   N1   single    1.460  0.020  1.460
 8GN  C    C1   single    1.509  0.020  1.509
 8GN  C11  N1   single    1.452  0.020  1.452
 8GN  N1   C7   single    1.416  0.020  1.416
 8GN  C1   N    single    1.357  0.020  1.357
 8GN  C1   O    double    1.219  0.020  1.219
 8GN  N    C2   single    1.389  0.020  1.389
 8GN  C7   C2   aromatic  1.408  0.020  1.408
 8GN  C7   C6   aromatic  1.384  0.020  1.384
 8GN  C2   C3   aromatic  1.389  0.020  1.389
 8GN  C6   C5   aromatic  1.388  0.020  1.388
 8GN  C3   C4   aromatic  1.400  0.020  1.400
 8GN  C5   C4   aromatic  1.395  0.020  1.395
 8GN  C4   N3   single    1.394  0.020  1.394
 8GN  N3   C14  single    1.356  0.020  1.356
 8GN  C23  C21  single    1.500  0.020  1.500
 8GN  C23  C22  single    1.495  0.020  1.495
 8GN  C21  C22  single    1.492  0.020  1.492
 8GN  C21  N8   single    1.425  0.020  1.425
 8GN  C15  C14  aromatic  1.416  0.020  1.416
 8GN  C15  C16  aromatic  1.377  0.020  1.377
 8GN  C14  N5   aromatic  1.325  0.020  1.325
 8GN  N8   C16  single    1.334  0.020  1.334
 8GN  C16  N4   aromatic  1.368  0.020  1.368
 8GN  N5   C17  aromatic  1.323  0.020  1.323
 8GN  N4   C17  aromatic  1.367  0.020  1.367
 8GN  N4   N6   aromatic  1.350  0.020  1.350
 8GN  C17  C18  aromatic  1.401  0.020  1.401
 8GN  N6   C19  aromatic  1.309  0.020  1.309
 8GN  C18  C20  single    1.402  0.020  1.402
 8GN  C18  C19  aromatic  1.411  0.020  1.411
 8GN  C20  N7   triple    1.155  0.020  1.155
 8GN  C3   H1   single    0.930  0.020  1.080
 8GN  C8   H2   single    0.970  0.020  1.090
 8GN  C8   H3   single    0.970  0.020  1.090
 8GN  C9   H4   single    0.970  0.020  1.090
 8GN  C9   H5   single    0.970  0.020  1.090
 8GN  C10  H6   single    0.970  0.020  1.090
 8GN  C11  H7   single    0.970  0.020  1.090
 8GN  C11  H8   single    0.970  0.020  1.090
 8GN  C12  H9   single    0.970  0.020  1.090
 8GN  C12  H10  single    0.970  0.020  1.090
 8GN  C12  H11  single    0.970  0.020  1.090
 8GN  C13  H12  single    0.970  0.020  1.090
 8GN  C13  H13  single    0.970  0.020  1.090
 8GN  C13  H14  single    0.970  0.020  1.090
 8GN  C15  H15  single    0.930  0.020  1.080
 8GN  C19  H16  single    0.930  0.020  1.080
 8GN  C21  H17  single    0.970  0.020  1.090
 8GN  C22  H18  single    0.970  0.020  1.090
 8GN  C22  H19  single    0.970  0.020  1.090
 8GN  N8   H20  single    0.860  0.020  1.020
 8GN  C23  H21  single    0.970  0.020  1.090
 8GN  C23  H22  single    0.970  0.020  1.090
 8GN  N3   H23  single    0.860  0.020  1.020
 8GN  C5   H24  single    0.930  0.020  1.080
 8GN  C6   H25  single    0.930  0.020  1.080
 8GN  N    H26  single    0.860  0.020  1.020
 8GN  C    H27  single    0.970  0.020  1.090
 8GN  C    H28  single    0.970  0.020  1.090
 8GN  C    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
 8GN  C    C1   O    122.93  3.000
 8GN  O    C1   N    123.88  3.000
 8GN  C    C1   N    113.19  3.000
 8GN  N    C2   C7   115.31  3.000
 8GN  C7   C2   C3   119.78  3.000
 8GN  N    C2   C3   124.91  3.000
 8GN  H1   C3   C4   119.30  3.000
 8GN  H1   C3   C2   120.03  3.000
 8GN  C4   C3   C2   120.66  3.000
 8GN  N4   N6   C19  104.55  3.000
 8GN  N1   C7   C6   123.57  3.000
 8GN  C6   C7   C2   118.59  3.000
 8GN  N1   C7   C2   117.84  3.000
 8GN  H3   C8   H2   107.36  3.000
 8GN  H3   C8   N1   110.25  3.000
 8GN  H2   C8   N1   111.83  3.000
 8GN  H3   C8   C9   113.19  3.000
 8GN  H2   C8   C9   110.31  3.000
 8GN  N1   C8   C9   103.98  3.000
 8GN  H5   C9   H4   107.56  3.000
 8GN  H5   C9   C10  109.82  3.000
 8GN  H4   C9   C10  111.89  3.000
 8GN  H5   C9   C8   110.16  3.000
 8GN  H4   C9   C8   111.94  3.000
 8GN  C10  C9   C8   105.49  3.000
 8GN  H6   C10  N2   110.49  3.000
 8GN  H6   C10  C11  107.45  3.000
 8GN  N2   C10  C11  113.75  3.000
 8GN  H6   C10  C9   108.83  3.000
 8GN  C11  C10  C9   102.67  3.000
 8GN  N2   C10  C9   113.21  3.000
 8GN  H8   C11  H7   108.14  3.000
 8GN  H8   C11  N1   113.03  3.000
 8GN  H7   C11  N1   110.23  3.000
 8GN  H8   C11  C10  109.80  3.000
 8GN  H7   C11  C10  113.96  3.000
 8GN  N1   C11  C10  101.70  3.000
 8GN  H11  C12  H10  107.88  3.000
 8GN  H11  C12  H9   107.67  3.000
 8GN  H10  C12  H9   107.21  3.000
 8GN  H11  C12  N2   113.22  3.000
 8GN  H10  C12  N2   110.99  3.000
 8GN  H9   C12  N2   109.64  3.000
 8GN  H14  C13  H13  107.42  3.000
 8GN  H14  C13  H12  107.66  3.000
 8GN  H13  C13  H12  107.77  3.000
 8GN  H14  C13  N2   109.76  3.000
 8GN  H13  C13  N2   110.94  3.000
 8GN  H12  C13  N2   113.07  3.000
 8GN  N3   C14  N5   119.75  3.000
 8GN  N5   C14  C15  123.36  3.000
 8GN  N3   C14  C15  116.89  3.000
 8GN  H15  C15  C16  119.87  3.000
 8GN  H15  C15  C14  120.82  3.000
 8GN  C16  C15  C14  119.30  3.000
 8GN  N8   C16  N4   117.16  3.000
 8GN  N4   C16  C15  115.79  3.000
 8GN  N8   C16  C15  127.05  3.000
 8GN  H16  C19  C18  127.17  3.000
 8GN  H16  C19  N6   120.50  3.000
 8GN  C18  C19  N6   112.33  3.000
 8GN  C18  C20  N7   180.00  3.000
 8GN  H17  C21  C23  117.12  3.000
 8GN  H17  C21  N8   115.12  3.000
 8GN  C23  C21  N8   118.77  3.000
 8GN  H17  C21  C22  117.43  3.000
 8GN  N8   C21  C22  117.40  3.000
 8GN  C23  C21  C22   59.98  3.000
 8GN  H19  C22  H18  114.68  3.000
 8GN  H19  C22  C23  118.78  3.000
 8GN  H18  C22  C23  117.74  3.000
 8GN  H19  C22  C21  117.24  3.000
 8GN  H18  C22  C21  117.49  3.000
 8GN  C23  C22  C21   60.28  3.000
 8GN  C17  C18  C20  126.19  3.000
 8GN  C20  C18  C19  128.77  3.000
 8GN  C17  C18  C19  105.04  3.000
 8GN  C17  N4   C16  121.74  3.000
 8GN  C17  N4   N6   113.85  3.000
 8GN  C16  N4   N6   124.40  3.000
 8GN  H20  N8   C21  118.87  3.000
 8GN  H20  N8   C16  117.53  3.000
 8GN  C21  N8   C16  122.23  3.000
 8GN  H22  C23  H21  114.77  3.000
 8GN  H22  C23  C22  117.88  3.000
 8GN  H21  C23  C22  118.73  3.000
 8GN  H22  C23  C21  117.49  3.000
 8GN  H21  C23  C21  117.33  3.000
 8GN  C22  C23  C21   59.74  3.000
 8GN  N5   C17  N4   123.68  3.000
 8GN  N4   C17  C18  104.23  3.000
 8GN  N5   C17  C18  132.09  3.000
 8GN  C17  N5   C14  116.12  3.000
 8GN  C5   C4   N3   125.07  3.000
 8GN  N3   C4   C3   115.14  3.000
 8GN  C5   C4   C3   119.79  3.000
 8GN  H24  C5   C6   120.16  3.000
 8GN  H24  C5   C4   121.02  3.000
 8GN  C6   C5   C4   118.82  3.000
 8GN  H25  C6   C5   118.44  3.000
 8GN  H25  C6   C7   119.20  3.000
 8GN  C5   C6   C7   122.36  3.000
 8GN  H26  N    C2   111.27  3.000
 8GN  H26  N    C1   118.42  3.000
 8GN  C2   N    C1   130.31  3.000
 8GN  H29  C    H28  108.73  3.000
 8GN  H29  C    H27  107.30  3.000
 8GN  H28  C    H27  108.84  3.000
 8GN  H29  C    C1   110.73  3.000
 8GN  H28  C    C1   110.41  3.000
 8GN  H27  C    C1   110.74  3.000
 8GN  C11  N1   C8   106.70  3.000
 8GN  C11  N1   C7   117.47  3.000
 8GN  C8   N1   C7   117.08  3.000
 8GN  C13  N2   C12  110.11  3.000
 8GN  C13  N2   C10  111.14  3.000
 8GN  C12  N2   C10  111.65  3.000
 8GN  H23  N3   C4   113.99  3.000
 8GN  H23  N3   C14  114.44  3.000
 8GN  C4   N3   C14  131.58  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
 8GN  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 8GN  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 8GN  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 8GN  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 8GN  CONST_05  C15  C16  N4   N6    180.00   0.0  0
 8GN  CONST_06  N5   C17  N4   N6    180.00   0.0  0
 8GN  CONST_07  C18  C17  N4   N6      0.00   0.0  0
 8GN  CONST_08  C17  C18  C19  N6      0.00   0.0  0
 8GN  CONST_09  C4   C3   C2   C7      0.00   0.0  0
 8GN  CONST_10  C4   C5   C6   C7      0.00   0.0  0
 8GN  CONST_11  N4   C16  C15  C14     0.00   0.0  0
 8GN  CONST_12  N4   C17  N5   C14     0.00   0.0  0
 8GN  CONST_13  C18  C17  N5   C14   180.00   0.0  0
 8GN  CONST_14  C17  N5   C14  C15     0.00   0.0  0
 8GN  CONST_15  C17  N4   C16  C15     0.00   0.0  0
 8GN  CONST_16  N5   C14  C15  C16     0.00   0.0  0
 8GN  CONST_17  N5   C17  N4   C16     0.00   0.0  0
 8GN  CONST_18  C18  C17  N4   C16   180.00   0.0  0
 8GN  CONST_19  C19  N6   N4   C16   180.00   0.0  0
 8GN  CONST_20  C17  N4   N6   C19     0.00   0.0  0
 8GN  CONST_21  N5   C17  C18  C19   180.00   0.0  0
 8GN  CONST_22  N4   C17  C18  C19     0.00   0.0  0
 8GN  CONST_23  N4   N6   C19  C18     0.00   0.0  0
 8GN  CONST_24  N1   C7   C2   C3    180.00   0.0  0
 8GN  CONST_25  N1   C7   C6   C5    180.00   0.0  0
 8GN  CONST_26  N3   C4   C3   C2    180.00   0.0  0
 8GN  CONST_27  N8   C16  N4   N6      0.00   0.0  0
 8GN  CONST_28  C20  C18  C19  N6    180.00   0.0  0
 8GN  CONST_29  N8   C16  C15  C14   180.00   0.0  0
 8GN  CONST_30  N3   C14  C15  C16   180.00   0.0  0
 8GN  CONST_31  N5   C17  C18  C20     0.00   0.0  0
 8GN  CONST_32  N4   C17  C18  C20   180.00   0.0  0
 8GN  CONST_33  C17  N4   C16  N8    180.00   0.0  0
 8GN  CONST_34  N3   C14  N5   C17   180.00   0.0  0
 8GN  CONST_35  C6   C5   C4   N3    180.00   0.0  0
 8GN  CONST_36  N    C2   C3   C4    180.00   0.0  0
 8GN  CONST_37  N    C2   C7   C6    180.00   0.0  0
 8GN  CONST_38  N1   C7   C2   N       0.00   0.0  0
 8GN  CONST_39  C21  N8   C16  C15     0.00   0.0  0
 8GN  CONST_40  N4   C16  N8   C21   180.00   0.0  0
 8GN  CONST_41  H25  C6   C7   C2    180.00   0.0  0
 8GN  CONST_42  H24  C5   C4   C3    180.00   0.0  0
 8GN  CONST_43  H1   C3   C2   C7    180.00   0.0  0
 8GN  CONST_44  H15  C15  C16  N4    180.00   0.0  0
 8GN  CONST_45  H16  C19  N6   N4    180.00   0.0  0
 8GN  CONST_46  C7   C2   N    C1    180.00   0.0  0
 8GN  CONST_47  C3   C2   N    C1      0.00   0.0  0
 8GN  CONST_48  H26  N    C2   C3    180.00   0.0  0
 8GN  CONST_49  H20  N8   C16  C15   180.00   0.0  0
 8GN  CONST_50  C    C1   N    C2    180.00   0.0  0
 8GN  CONST_51  O    C1   N    C2      0.00   0.0  0
 8GN  Var_01    C8   N1   C7   C2    115.22  30.0  2
 8GN  Var_02    C9   C8   N1   C7    167.06  30.0  1
 8GN  Var_03    C10  C11  N1   C7   -178.99  30.0  1
 8GN  Var_04    N1   C8   C9   C10    -7.63  30.0  1
 8GN  Var_05    C14  N3   C4   C3    178.33  30.0  2
 8GN  Var_06    C4   N3   C14  C15   178.23  30.0  1
 8GN  Var_07    C23  C21  N8   C16    75.48  30.0  1
 8GN  Var_08    N8   C21  C23  C22   106.81  30.0  1
 8GN  Var_09    H18  C22  C23  C21  -107.47  30.0  1
 8GN  Var_10    H9   C12  N2   C10   178.71  30.0  3
 8GN  Var_11    H12  C13  N2   C10   -60.15  30.0  3
 8GN  Var_12    H27  C    C1   N      58.13  30.0  3

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
 8GN  chir_01  C10  N2   C9   C11  positiv
 8GN  chir_02  C21  C23  C22  N8   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
 8GN  plan-1  C16  0.020
 8GN  plan-1  C21  0.020
 8GN  plan-1  N8   0.020
 8GN  plan-1  H20  0.020
 8GN  plan-2  C2   0.020
 8GN  plan-2  C3   0.020
 8GN  plan-2  C7   0.020
 8GN  plan-2  C4   0.020
 8GN  plan-2  C5   0.020
 8GN  plan-2  C6   0.020
 8GN  plan-2  N    0.020
 8GN  plan-2  N1   0.020
 8GN  plan-2  H1   0.020
 8GN  plan-2  H24  0.020
 8GN  plan-2  H25  0.020
 8GN  plan-2  N3   0.020
 8GN  plan-3  N6   0.020
 8GN  plan-3  C14  0.020
 8GN  plan-3  C15  0.020
 8GN  plan-3  C16  0.020
 8GN  plan-3  C19  0.020
 8GN  plan-3  C20  0.020
 8GN  plan-3  N7   0.020
 8GN  plan-3  C18  0.020
 8GN  plan-3  N4   0.020
 8GN  plan-3  N8   0.020
 8GN  plan-3  C17  0.020
 8GN  plan-3  N5   0.020
 8GN  plan-3  H15  0.020
 8GN  plan-3  H16  0.020
 8GN  plan-3  N3   0.020
 8GN  plan-4  C1   0.020
 8GN  plan-4  C2   0.020
 8GN  plan-4  N    0.020
 8GN  plan-4  O    0.020
 8GN  plan-4  C    0.020
 8GN  plan-4  H26  0.020

