# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:04:56 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)n1cc(C)c2c1cc(cc2C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CCNCC5
#
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
 A9G  A9G  1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide  ligand  77  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A9G
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
 A9G  C24  C  CR16  0  -0.369   0.4216  -0.6787  -0.7002
 A9G  C25  C  CR6   0   0.096  -0.9100  -1.0450  -0.4197
 A9G  C26  C  CR6   0  -0.025  -1.9592  -0.0147  -0.3638
 A9G  C28  C  CR16  0  -0.401  -2.9589   2.0478  -1.1250
 A9G  C27  C  CR16  0  -0.199  -1.9537   1.1097  -1.1942
 A9G  C19  C  CR6   0   0.395   4.5967   4.2470   1.3027
 A9G  C22  C  CR6   0   0.533   3.6684   2.8351  -0.4490
 A9G  C18  C  CR16  0  -0.468   5.4603   3.2652   1.6770
 A9G  C16  C  CR6   0   0.230   5.4632   2.0198   0.9976
 A9G  C10  C  CR6   0  -0.132   1.4344  -1.6130  -0.8124
 A9G  C15  C  CR6   0  -0.252   4.6001   1.8096  -0.0475
 A9G  C14  C  CH2   0  -0.322   4.5323   0.5274  -0.8186
 A9G  C02  C  CH2   0  -0.419  -1.2106  -6.0706   1.6653
 A9G  C03  C  CH1   0  -0.115  -1.4011  -5.4638   0.2733
 A9G  C04  C  CH3   0  -0.661  -1.7122  -6.4991  -0.7996
 A9G  C06  C  CR15  0  -0.077   1.0289  -5.1716  -0.2701
 A9G  C07  C  CR5   0  -0.053   1.9155  -4.1774  -0.5758
 A9G  C08  C  CH3   0  -0.759   3.3812  -4.3582  -0.7900
 A9G  C09  C  CR56  0   0.051   1.1451  -2.9704  -0.6017
 A9G  C29  C  CR6   0   0.534  -4.0019   1.8640  -0.1948
 A9G  C31  C  CH2   0  -0.307  -5.1353   3.9149  -0.9111
 A9G  C32  C  CH2   0  -0.319  -5.9431   5.0255  -0.2462
 A9G  C34  C  CH2   0  -0.328  -7.0583   3.4597   1.1463
 A9G  C35  C  CH2   0  -0.303  -6.2937   2.3082   0.5103
 A9G  C37  C  CR16  0  -0.109  -3.0382  -0.1012   0.5091
 A9G  C38  C  CR16  0  -0.397  -1.2156  -2.3825  -0.2148
 A9G  C39  C  CR56  0   0.413  -0.1906  -3.3226  -0.2875
 A9G  N05  N  NR5   0  -0.540  -0.2351  -4.6739  -0.1006
 A9G  N21  N  NR16  0  -0.700   3.7478   4.0083   0.2744
 A9G  N30  N  NT    0  -0.500  -5.0217   2.7653  -0.0326
 A9G  N33  N  NH1   0  -0.577  -7.2310   4.6028   0.2680
 A9G  N36  N  N     0  -0.467  -4.0156   0.7855   0.5912
 A9G  H1   H  HCR6  0   0.246   0.6597   0.3679  -0.8517
 A9G  H2   H  HCR6  0   0.270  -2.9402   2.8858  -1.8049
 A9G  H3   H  HCR6  0   0.259  -1.1728   1.2417  -1.9333
 A9G  H4   H  HCH3  0   0.268   3.5198   5.7441   2.3837
 A9G  H5   H  HCH3  0   0.266   5.2445   5.6682   2.7542
 A9G  H6   H  HCH3  0   0.267   4.6917   6.3833   1.2365
 A9G  H7   H  HCR6  0   0.267   6.1397   3.4367   2.4996
 A9G  H8   H  HCH3  0   0.261   6.9072   1.2532   2.3886
 A9G  H9   H  HCH3  0   0.257   5.9483   0.0046   1.5995
 A9G  H10  H  HCH3  0   0.263   7.2246   0.8240   0.7129
 A9G  H12  H  HCH2  0   0.258   4.5070   0.7390  -1.8893
 A9G  H13  H  HCH2  0   0.257   5.4171  -0.0874  -0.6446
 A9G  H14  H  HCH3  0   0.238  -2.3128  -7.0649   3.2354
 A9G  H15  H  HCH3  0   0.224  -3.3072  -6.0181   2.2301
 A9G  H16  H  HCH3  0   0.227  -2.7789  -7.5871   1.6259
 A9G  H17  H  HCH2  0   0.237  -0.8884  -5.2760   2.3433
 A9G  H18  H  HCH2  0   0.225  -0.4005  -6.8056   1.6377
 A9G  H19  H  HCH1  0   0.258  -2.2376  -4.7646   0.3254
 A9G  H20  H  HCH3  0   0.228  -0.9377  -7.2668  -0.8537
 A9G  H21  H  HCH3  0   0.244  -2.6568  -6.9981  -0.5883
 A9G  H22  H  HCH3  0   0.245  -1.7977  -6.0280  -1.7786
 A9G  H23  H  HCR5  0   0.285   1.2226  -6.2274  -0.1541
 A9G  H24  H  HCH3  0   0.240   3.6798  -4.1306  -1.8131
 A9G  H25  H  HCH3  0   0.231   3.9666  -3.7078  -0.1373
 A9G  H26  H  HCH3  0   0.240   3.6745  -5.3857  -0.5745
 A9G  H27  H  HCH2  0   0.221  -5.6009   3.6330  -1.8669
 A9G  H28  H  HCH2  0   0.253  -4.1475   4.3142  -1.1363
 A9G  H29  H  HCH2  0   0.225  -5.3596   5.4321   0.5856
 A9G  H30  H  HCH2  0   0.245  -6.0835   5.8344  -0.9651
 A9G  H31  H  HCH2  0   0.242  -8.0364   3.0997   1.4702
 A9G  H32  H  HCH2  0   0.225  -6.5252   3.7917   2.0426
 A9G  H33  H  HCH2  0   0.261  -6.1124   1.5328   1.2494
 A9G  H34  H  HCH2  0   0.216  -6.9030   1.8631  -0.2901
 A9G  H35  H  HCR6  0   0.251  -3.1098  -0.9368   1.1994
 A9G  H36  H  HCR6  0   0.265  -2.2374  -2.6858  -0.0256
 A9G  H37  H  HNH1  0   0.404   2.8597   0.0451   0.3911
 A9G  H38  H  HNH1  0   0.342  -7.8281   4.3372  -0.5077
 A9G  H11  H  HNR6  0   0.415   3.1030   4.7391   0.0007
 A9G  C11  C  C     0   0.475   2.7834  -1.1410  -1.2487
 A9G  C01  C  CH3   0  -0.674  -2.4726  -6.7213   2.2135
 A9G  N13  N  NH1   0  -0.609   3.3301  -0.2049  -0.4638
 A9G  O12  O  O     0  -0.490   3.3139  -1.5561  -2.2711
 A9G  O23  O  O     0  -0.498   2.8466   2.7281  -1.3577
 A9G  C20  C  CH3   0  -0.729   4.5110   5.5834   1.9565
 A9G  C17  C  CH3   0  -0.752   6.4341   0.9685   1.4509

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
 A9G  C17  C16  single    1.501  0.020  1.501
 A9G  C18  C16  single    1.419  0.020  1.419
 A9G  C18  C19  double    1.360  0.020  1.360
 A9G  C20  C19  single    1.490  0.020  1.490
 A9G  C16  C15  double    1.372  0.020  1.372
 A9G  C19  N21  single    1.355  0.020  1.355
 A9G  C15  C14  single    1.498  0.020  1.498
 A9G  C15  C22  single    1.443  0.020  1.443
 A9G  C08  C07  single    1.492  0.020  1.492
 A9G  N21  C22  single    1.381  0.020  1.381
 A9G  C14  N13  single    1.452  0.020  1.452
 A9G  C22  O23  double    1.230  0.020  1.230
 A9G  O12  C11  double    1.224  0.020  1.224
 A9G  N13  C11  single    1.338  0.020  1.338
 A9G  C07  C06  aromatic  1.367  0.020  1.367
 A9G  C07  C09  aromatic  1.432  0.020  1.432
 A9G  C11  C10  single    1.494  0.020  1.494
 A9G  C06  N05  aromatic  1.369  0.020  1.369
 A9G  C09  C10  aromatic  1.404  0.020  1.404
 A9G  C09  C39  aromatic  1.417  0.020  1.417
 A9G  C10  C24  aromatic  1.382  0.020  1.382
 A9G  N05  C39  aromatic  1.365  0.020  1.365
 A9G  N05  C03  single    1.457  0.020  1.457
 A9G  C04  C03  single    1.523  0.020  1.523
 A9G  C39  C38  aromatic  1.393  0.020  1.393
 A9G  C01  C02  single    1.522  0.020  1.522
 A9G  C24  C25  aromatic  1.409  0.020  1.409
 A9G  C03  C02  single    1.530  0.020  1.530
 A9G  C38  C25  aromatic  1.387  0.020  1.387
 A9G  C25  C26  single    1.472  0.020  1.472
 A9G  C26  C37  aromatic  1.391  0.020  1.391
 A9G  C26  C27  aromatic  1.398  0.020  1.398
 A9G  C37  N36  aromatic  1.322  0.020  1.322
 A9G  C27  C28  aromatic  1.377  0.020  1.377
 A9G  N36  C29  aromatic  1.335  0.020  1.335
 A9G  C29  C28  aromatic  1.410  0.020  1.410
 A9G  C29  N30  single    1.371  0.020  1.371
 A9G  N30  C35  single    1.457  0.020  1.457
 A9G  N30  C31  single    1.451  0.020  1.451
 A9G  C35  C34  single    1.522  0.020  1.522
 A9G  C31  C32  single    1.526  0.020  1.526
 A9G  C34  N33  single    1.452  0.020  1.452
 A9G  N33  C32  single    1.450  0.020  1.450
 A9G  C24  H1   single    0.930  0.020  1.080
 A9G  C28  H2   single    0.930  0.020  1.080
 A9G  C27  H3   single    0.930  0.020  1.080
 A9G  C20  H4   single    0.970  0.020  1.090
 A9G  C20  H5   single    0.970  0.020  1.090
 A9G  C20  H6   single    0.970  0.020  1.090
 A9G  C18  H7   single    0.930  0.020  1.080
 A9G  C17  H8   single    0.970  0.020  1.090
 A9G  C17  H9   single    0.970  0.020  1.090
 A9G  C17  H10  single    0.970  0.020  1.090
 A9G  C14  H12  single    0.970  0.020  1.090
 A9G  C14  H13  single    0.970  0.020  1.090
 A9G  C01  H14  single    0.970  0.020  1.090
 A9G  C01  H15  single    0.970  0.020  1.090
 A9G  C01  H16  single    0.970  0.020  1.090
 A9G  C02  H17  single    0.970  0.020  1.090
 A9G  C02  H18  single    0.970  0.020  1.090
 A9G  C03  H19  single    0.970  0.020  1.090
 A9G  C04  H20  single    0.970  0.020  1.090
 A9G  C04  H21  single    0.970  0.020  1.090
 A9G  C04  H22  single    0.970  0.020  1.090
 A9G  C06  H23  single    0.930  0.020  1.080
 A9G  C08  H24  single    0.970  0.020  1.090
 A9G  C08  H25  single    0.970  0.020  1.090
 A9G  C08  H26  single    0.970  0.020  1.090
 A9G  C31  H27  single    0.970  0.020  1.090
 A9G  C31  H28  single    0.970  0.020  1.090
 A9G  C32  H29  single    0.970  0.020  1.090
 A9G  C32  H30  single    0.970  0.020  1.090
 A9G  C34  H31  single    0.970  0.020  1.090
 A9G  C34  H32  single    0.970  0.020  1.090
 A9G  C35  H33  single    0.970  0.020  1.090
 A9G  C35  H34  single    0.970  0.020  1.090
 A9G  C37  H35  single    0.930  0.020  1.080
 A9G  C38  H36  single    0.930  0.020  1.080
 A9G  N13  H37  single    0.860  0.020  1.020
 A9G  N33  H38  single    0.890  0.020  1.040
 A9G  N21  H11  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
 A9G  H1   C24  C10  118.70  3.000
 A9G  H1   C24  C25  119.10  3.000
 A9G  C10  C24  C25  122.19  3.000
 A9G  C38  C25  C26  120.82  3.000
 A9G  C26  C25  C24  119.95  3.000
 A9G  C38  C25  C24  119.22  3.000
 A9G  C37  C26  C27  115.21  3.000
 A9G  C27  C26  C25  122.54  3.000
 A9G  C37  C26  C25  122.24  3.000
 A9G  H2   C28  C29  121.98  3.000
 A9G  H2   C28  C27  119.00  3.000
 A9G  C29  C28  C27  118.99  3.000
 A9G  H3   C27  C28  118.53  3.000
 A9G  H3   C27  C26  120.41  3.000
 A9G  C28  C27  C26  121.03  3.000
 A9G  N21  C19  C18  118.66  3.000
 A9G  N21  C19  C20  117.07  3.000
 A9G  C18  C19  C20  124.27  3.000
 A9G  O23  C22  N21  119.97  3.000
 A9G  O23  C22  C15  125.13  3.000
 A9G  N21  C22  C15  114.91  3.000
 A9G  H7   C18  C16  120.18  3.000
 A9G  H7   C18  C19  119.61  3.000
 A9G  C16  C18  C19  120.21  3.000
 A9G  C15  C16  C17  121.99  3.000
 A9G  C15  C16  C18  119.88  3.000
 A9G  C17  C16  C18  118.13  3.000
 A9G  C09  C10  C11  122.36  3.000
 A9G  C09  C10  C24  119.36  3.000
 A9G  C11  C10  C24  118.14  3.000
 A9G  C14  C15  C16  123.51  3.000
 A9G  C14  C15  C22  115.85  3.000
 A9G  C16  C15  C22  120.63  3.000
 A9G  H13  C14  H12  106.52  3.000
 A9G  H13  C14  N13  110.38  3.000
 A9G  H12  C14  N13  108.56  3.000
 A9G  H13  C14  C15  111.31  3.000
 A9G  H12  C14  C15  109.88  3.000
 A9G  N13  C14  C15  110.09  3.000
 A9G  H18  C02  H17  106.60  3.000
 A9G  H18  C02  C03  109.60  3.000
 A9G  H17  C02  C03  108.22  3.000
 A9G  H18  C02  C01  109.62  3.000
 A9G  H17  C02  C01  109.38  3.000
 A9G  C03  C02  C01  113.20  3.000
 A9G  H19  C03  N05  106.16  3.000
 A9G  H19  C03  C04  108.22  3.000
 A9G  N05  C03  C04  110.56  3.000
 A9G  H19  C03  C02  107.81  3.000
 A9G  C04  C03  C02  113.37  3.000
 A9G  N05  C03  C02  110.41  3.000
 A9G  H22  C04  H21  107.72  3.000
 A9G  H22  C04  H20  108.36  3.000
 A9G  H21  C04  H20  107.62  3.000
 A9G  H22  C04  C03  110.79  3.000
 A9G  H21  C04  C03  110.60  3.000
 A9G  H20  C04  C03  111.59  3.000
 A9G  H23  C06  N05  120.52  3.000
 A9G  H23  C06  C07  128.24  3.000
 A9G  N05  C06  C07  111.23  3.000
 A9G  C09  C07  C08  128.89  3.000
 A9G  C09  C07  C06  105.56  3.000
 A9G  C08  C07  C06  125.53  3.000
 A9G  H26  C08  H25  107.41  3.000
 A9G  H26  C08  H24  107.99  3.000
 A9G  H25  C08  H24  106.86  3.000
 A9G  H26  C08  C07  110.49  3.000
 A9G  H25  C08  C07  111.63  3.000
 A9G  H24  C08  C07  112.24  3.000
 A9G  C39  C09  C07  107.07  3.000
 A9G  C39  C09  C10  117.90  3.000
 A9G  C07  C09  C10  134.98  3.000
 A9G  N36  C29  N30  117.00  3.000
 A9G  N30  C29  C28  122.88  3.000
 A9G  N36  C29  C28  120.11  3.000
 A9G  H28  C31  H27  107.35  3.000
 A9G  H28  C31  N30  110.15  3.000
 A9G  H27  C31  N30  110.87  3.000
 A9G  H28  C31  C32  107.66  3.000
 A9G  H27  C31  C32  109.95  3.000
 A9G  N30  C31  C32  110.75  3.000
 A9G  H30  C32  H29  107.10  3.000
 A9G  H30  C32  N33  109.60  3.000
 A9G  H29  C32  N33  108.21  3.000
 A9G  H30  C32  C31  108.70  3.000
 A9G  H29  C32  C31  108.63  3.000
 A9G  N33  C32  C31  114.37  3.000
 A9G  H32  C34  H31  107.07  3.000
 A9G  H32  C34  N33  108.33  3.000
 A9G  H31  C34  N33  109.43  3.000
 A9G  H32  C34  C35  109.10  3.000
 A9G  H31  C34  C35  108.95  3.000
 A9G  N33  C34  C35  113.75  3.000
 A9G  H34  C35  H33  107.38  3.000
 A9G  H34  C35  N30  109.84  3.000
 A9G  H33  C35  N30  109.37  3.000
 A9G  H34  C35  C34  109.40  3.000
 A9G  H33  C35  C34  109.86  3.000
 A9G  N30  C35  C34  110.92  3.000
 A9G  H35  C37  N36  115.33  3.000
 A9G  H35  C37  C26  119.86  3.000
 A9G  N36  C37  C26  124.81  3.000
 A9G  H36  C38  C39  120.98  3.000
 A9G  H36  C38  C25  120.26  3.000
 A9G  C39  C38  C25  118.75  3.000
 A9G  N05  C39  C38  129.58  3.000
 A9G  C38  C39  C09  122.52  3.000
 A9G  N05  C39  C09  107.89  3.000
 A9G  C39  N05  C06  108.23  3.000
 A9G  C39  N05  C03  126.72  3.000
 A9G  C06  N05  C03  125.00  3.000
 A9G  H11  N21  C22  115.80  3.000
 A9G  H11  N21  C19  118.50  3.000
 A9G  C22  N21  C19  125.70  3.000
 A9G  C35  N30  C31  113.94  3.000
 A9G  C31  N30  C29  120.50  3.000
 A9G  C35  N30  C29  119.17  3.000
 A9G  H38  N33  C34  109.06  3.000
 A9G  H38  N33  C32  109.15  3.000
 A9G  C34  N33  C32  109.78  3.000
 A9G  C37  N36  C29  119.85  3.000
 A9G  O12  C11  N13  123.35  3.000
 A9G  N13  C11  C10  114.74  3.000
 A9G  O12  C11  C10  121.87  3.000
 A9G  H16  C01  H15  107.76  3.000
 A9G  H16  C01  H14  107.23  3.000
 A9G  H15  C01  H14  107.51  3.000
 A9G  H16  C01  C02  112.24  3.000
 A9G  H15  C01  C02  111.35  3.000
 A9G  H14  C01  C02  110.54  3.000
 A9G  H37  N13  C14  117.97  3.000
 A9G  H37  N13  C11  118.72  3.000
 A9G  C14  N13  C11  123.22  3.000
 A9G  H6   C20  H5   108.38  3.000
 A9G  H6   C20  H4   107.50  3.000
 A9G  H5   C20  H4   108.30  3.000
 A9G  H6   C20  C19  111.00  3.000
 A9G  H5   C20  C19  110.68  3.000
 A9G  H4   C20  C19  110.86  3.000
 A9G  H10  C17  H9   107.34  3.000
 A9G  H10  C17  H8   107.61  3.000
 A9G  H9   C17  H8   107.92  3.000
 A9G  H10  C17  C16  110.93  3.000
 A9G  H9   C17  C16  111.85  3.000
 A9G  H8   C17  C16  110.99  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
 A9G  CONST_01  C07  C09  C10  C24   180.00   0.0  0
 A9G  CONST_02  C39  C09  C10  C24     0.00   0.0  0
 A9G  CONST_03  C39  C38  C25  C24     0.00   0.0  0
 A9G  CONST_06  C09  C10  C24  C25     0.00   0.0  0
 A9G  CONST_07  C09  C39  C38  C25     0.00   0.0  0
 A9G  CONST_08  N05  C39  C38  C25   180.00   0.0  0
 A9G  CONST_09  N36  C37  C26  C25   180.00   0.0  0
 A9G  CONST_10  C28  C27  C26  C25   180.00   0.0  0
 A9G  CONST_11  C10  C24  C25  C26   180.00   0.0  0
 A9G  CONST_12  C39  C38  C25  C26   180.00   0.0  0
 A9G  CONST_13  C29  N36  C37  C26     0.00   0.0  0
 A9G  CONST_14  C29  C28  C27  C26     0.00   0.0  0
 A9G  CONST_15  C37  C26  C27  C28     0.00   0.0  0
 A9G  CONST_16  C37  N36  C29  C28     0.00   0.0  0
 A9G  CONST_18  N36  C37  C26  C27     0.00   0.0  0
 A9G  CONST_19  N36  C29  C28  C27     0.00   0.0  0
 A9G  CONST_20  C06  C07  C09  C10   180.00   0.0  0
 A9G  CONST_21  N05  C39  C09  C10   180.00   0.0  0
 A9G  CONST_22  C38  C39  C09  C10     0.00   0.0  0
 A9G  CONST_23  C38  C25  C24  C10     0.00   0.0  0
 A9G  CONST_24  C39  C09  C07  C06     0.00   0.0  0
 A9G  CONST_25  C09  C39  N05  C06     0.00   0.0  0
 A9G  CONST_26  C38  C39  N05  C06   180.00   0.0  0
 A9G  CONST_27  C39  N05  C06  C07     0.00   0.0  0
 A9G  CONST_28  N05  C39  C09  C07     0.00   0.0  0
 A9G  CONST_29  C38  C39  C09  C07   180.00   0.0  0
 A9G  CONST_30  N05  C06  C07  C09     0.00   0.0  0
 A9G  CONST_32  N30  C29  C28  C27   180.00   0.0  0
 A9G  CONST_33  N30  C29  N36  C37   180.00   0.0  0
 A9G  CONST_34  C15  C22  N21  C19     0.00   0.0  0
 A9G  CONST_35  C11  C10  C24  C25   180.00   0.0  0
 A9G  CONST_36  C07  C09  C10  C11     0.00   0.0  0
 A9G  CONST_37  C39  C09  C10  C11   180.00   0.0  0
 A9G  CONST_38  C08  C07  C09  C10     0.00   0.0  0
 A9G  CONST_39  C07  C06  N05  C03   180.00   0.0  0
 A9G  CONST_40  C09  C39  N05  C03   180.00   0.0  0
 A9G  CONST_41  C38  C39  N05  C03     0.00   0.0  0
 A9G  CONST_42  N05  C06  C07  C08   180.00   0.0  0
 A9G  CONST_43  C39  C09  C07  C08   180.00   0.0  0
 A9G  CONST_44  O23  C22  N21  C19   180.00   0.0  0
 A9G  CONST_45  H36  C38  C25  C24   180.00   0.0  0
 A9G  CONST_46  H35  C37  C26  C25     0.00   0.0  0
 A9G  CONST_47  H3   C27  C26  C25     0.00   0.0  0
 A9G  CONST_48  H1   C24  C25  C26     0.00   0.0  0
 A9G  CONST_49  H2   C28  C27  C26   180.00   0.0  0
 A9G  CONST_50  H23  C06  C07  C09   180.00   0.0  0
 A9G  CONST_51  H11  N21  C22  C15   180.00   0.0  0
 A9G  CONST_52  C14  N13  C11  C10   180.00   0.0  0
 A9G  CONST_53  H37  N13  C11  C10     0.00   0.0  0
 A9G  CONST_54  O12  C11  N13  C14     0.00   0.0  0
 A9G  Var_01    C35  N30  C29  C28   155.72  30.0  2
 A9G  Var_02    C34  C35  N30  C29   156.33  30.0  1
 A9G  Var_03    C32  C31  N30  C29  -157.48  30.0  1
 A9G  Var_04    C34  N33  C32  C31    53.31  30.0  1
 A9G  Var_05    C35  C34  N33  C32   -53.67  30.0  1
 A9G  Var_06    N33  C34  C35  N30    53.17  30.0  1
 A9G  Var_07    N33  C32  C31  N30   -52.19  30.0  1
 A9G  Var_08    O12  C11  C10  C24  -119.20  30.0  2
 A9G  Var_09    N13  C14  C15  C22   -72.23  30.0  3
 A9G  Var_10    H8   C17  C16  C18    10.21  30.0  3
 A9G  Var_11    H4   C20  C19  C18  -119.04  30.0  3
 A9G  Var_12    H24  C08  C07  C06   115.11  30.0  2
 A9G  Var_13    C15  C14  N13  C11   158.50  30.0  1
 A9G  Var_14    H14  C01  C02  C03  -175.33  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
 A9G  chir_01  C03  N05  C04  C02  negativ

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
 A9G  plan-1  C25  0.020
 A9G  plan-1  C26  0.020
 A9G  plan-1  C28  0.020
 A9G  plan-1  C27  0.020
 A9G  plan-1  C29  0.020
 A9G  plan-1  C37  0.020
 A9G  plan-1  N30  0.020
 A9G  plan-1  N36  0.020
 A9G  plan-1  H2   0.020
 A9G  plan-1  H3   0.020
 A9G  plan-1  H35  0.020
 A9G  plan-2  C19  0.020
 A9G  plan-2  C22  0.020
 A9G  plan-2  C18  0.020
 A9G  plan-2  C16  0.020
 A9G  plan-2  C15  0.020
 A9G  plan-2  C14  0.020
 A9G  plan-2  N21  0.020
 A9G  plan-2  H7   0.020
 A9G  plan-2  H11  0.020
 A9G  plan-2  O23  0.020
 A9G  plan-2  C20  0.020
 A9G  plan-2  C17  0.020
 A9G  plan-3  C24  0.020
 A9G  plan-3  C25  0.020
 A9G  plan-3  C26  0.020
 A9G  plan-3  C10  0.020
 A9G  plan-3  C03  0.020
 A9G  plan-3  C06  0.020
 A9G  plan-3  C07  0.020
 A9G  plan-3  C08  0.020
 A9G  plan-3  C09  0.020
 A9G  plan-3  C38  0.020
 A9G  plan-3  C39  0.020
 A9G  plan-3  N05  0.020
 A9G  plan-3  H1   0.020
 A9G  plan-3  H23  0.020
 A9G  plan-3  H36  0.020
 A9G  plan-3  C11  0.020
 A9G  plan-4  C10  0.020
 A9G  plan-4  C14  0.020
 A9G  plan-4  H37  0.020
 A9G  plan-4  C11  0.020
 A9G  plan-4  N13  0.020
 A9G  plan-4  O12  0.020

