# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 09:16:55 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: methyl [(1S)-1-({2-benzyl-2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]hydrazino}carbonyl)-2-methylpropyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C(C)C)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34
#
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
 A1A  A1A  'methyl [(1S)-1-({2-benzyl-2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]hydrazino}carbonyl)-2-methylpropyl]carbamate (non-preferred name)'  ligand  83  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A1A
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
 A1A  C23   C  CR6   0   0.121   1.0572  -1.3121  -0.2837
 A1A  C24   C  CR16  0  -0.315   0.6603  -2.3701  -1.0986
 A1A  C25   C  CR16  0  -0.223   1.5856  -3.2595  -1.6267
 A1A  C26   C  CR16  0  -0.271   2.9361  -3.0991  -1.3549
 A1A  C27   C  CR16  0  -0.241   3.3474  -2.0454  -0.5489
 A1A  C28   C  CR16  0  -0.301   2.4182  -1.1629  -0.0140
 A1A  C33   C  CR6   0   0.072  -3.5552   0.5460   1.1986
 A1A  C34   C  CR16  0  -0.302  -4.3973   0.5235   0.0921
 A1A  C35   C  CR16  0  -0.237  -4.8762  -0.6801  -0.4122
 A1A  C36   C  CR16  0  -0.265  -4.5147  -1.8764   0.1893
 A1A  C37   C  CR16  0  -0.238  -3.6746  -1.8641   1.2974
 A1A  C38   C  CR16  0  -0.276  -3.1971  -0.6616   1.7948
 A1A  C32   C  CH2   0  -0.354  -2.9968   1.8425   1.7191
 A1A  C7    C  CH3   0  -0.419   4.0363  -1.5284   3.4201
 A1A  C4    C  CH2   0  -0.287  -1.0923   1.8875   0.2061
 A1A  O3    O  O     0  -0.522   1.3902  -1.2317   3.5667
 A1A  N1    N  NH1   0  -0.659   1.6318   1.0132   3.8282
 A1A  C22   C  CH2   0  -0.528   0.0200  -0.3849   0.2927
 A1A  O6    O  OH1   0  -0.661   1.2492   1.6271   0.7373
 A1A  O8    O  O2    0  -0.486   3.4204  -0.2558   3.5767
 A1A  C10   C  C     0   0.545   0.5752   1.3058  -1.5190
 A1A  O11   O  O     0  -0.491   1.5468   1.9916  -1.8115
 A1A  N12   N  NH1   0  -0.630  -0.2378   0.7465  -2.4168
 A1A  C51   C  CR15  0  -0.138  -0.0618   0.8664  -3.8398
 A1A  C52   C  CR56  0   0.109   0.8002  -0.1886  -4.4911
 A1A  C57   C  CR56  0   0.103   0.2914  -0.4863  -5.7514
 A1A  C53   C  CR16  0  -0.300   1.9403  -0.8082  -4.0137
 A1A  C54   C  CR16  0  -0.256   2.5786  -1.7414  -4.8252
 A1A  C55   C  CR16  0  -0.259   2.0798  -2.0373  -6.0887
 A1A  C59   C  CR15  0  -0.004  -1.3959   0.7253  -4.5954
 A1A  O60   O  OH1   0  -0.668  -2.1179  -0.3058  -3.9586
 A1A  C30   C  C     0   0.765   2.0844  -0.2374   3.6475
 A1A  C56   C  CR16  0  -0.341   0.9285  -1.4117  -6.5611
 A1A  C58   C  CH2   0  -0.514  -0.9528   0.3187  -6.0082
 A1A  C41   C  CH1   0  -0.168   0.2230   1.3222   3.8297
 A1A  C42   C  CH1   0  -0.227  -0.3726   1.2486   5.2560
 A1A  C43   C  CH3   0  -0.673  -1.8826   1.4484   5.2618
 A1A  C1    C  CT    0   0.134   0.2089   1.1051  -0.0382
 A1A  C44   C  CH3   0  -0.659   0.3039   2.1723   6.2621
 A1A  C45   C  C     0   0.548   0.0442   2.6974   3.2104
 A1A  O46   O  O     0  -0.478   0.7374   3.6397   3.5600
 A1A  N47   N  NH1   0  -0.484  -0.9673   2.8759   2.3307
 A1A  H24   H  HCR6  0   0.236  -0.3918  -2.5062  -1.3241
 A1A  H25   H  HCR6  0   0.249   1.2501  -4.0712  -2.2592
 A1A  H26   H  HCR6  0   0.250   3.6623  -3.7875  -1.7678
 A1A  H27   H  HCR6  0   0.252   4.3990  -1.9119  -0.3270
 A1A  H28   H  HCR6  0   0.254   2.7584  -0.3565   0.6203
 A1A  H34   H  HCR6  0   0.256  -4.6733   1.4560  -0.3868
 A1A  H35   H  HCR6  0   0.255  -5.5275  -0.6805  -1.2765
 A1A  H36   H  HCR6  0   0.257  -4.8819  -2.8161  -0.2028
 A1A  H37   H  HCR6  0   0.256  -3.3887  -2.7949   1.7703
 A1A  H38   H  HCR6  0   0.248  -2.5281  -0.6650   2.6474
 A1A  H321  H  HCH2  0   0.270  -3.2350   1.9582   2.7768
 A1A  H322  H  HCH2  0   0.241  -3.4591   2.6880   1.1911
 A1A  H7C1  H  HCH3  0   0.246   5.1043  -1.3367   3.3621
 A1A  H7C2  H  HCH3  0   0.235   3.8380  -2.1824   4.2697
 A1A  H7C3  H  HCH3  0   0.232   3.7124  -2.0237   2.5046
 A1A  H4C1  H  HCH2  0   0.246  -1.8812   1.4619  -0.4145
 A1A  H4C2  H  HCH2  0   0.260  -0.9657   2.9253  -0.1345
 A1A  H1    H  HNH1  0   0.395   2.2907   1.7751   3.8575
 A1A  H221  H  HCH2  0   0.292   0.0022  -0.4839   1.3790
 A1A  H222  H  HCH2  0   0.237  -0.9718  -0.7098  -0.0342
 A1A  H6    H  HOH1  0   0.446   1.8079   2.1492   0.1407
 A1A  H12   H  HNH1  0   0.391  -0.9793   0.1314  -2.1177
 A1A  H51   H  HCR5  0   0.286   0.3511   1.8563  -4.0551
 A1A  H53   H  HCR6  0   0.252   2.3242  -0.5946  -3.0238
 A1A  H54   H  HCR6  0   0.247   3.4651  -2.2473  -4.4648
 A1A  H55   H  HCR6  0   0.251   2.5846  -2.7687  -6.7068
 A1A  H59   H  HCR5  0   0.244  -1.9590   1.6634  -4.5899
 A1A  H60   H  HOH1  0   0.463  -3.0411  -0.2433  -4.2191
 A1A  H56   H  HCR6  0   0.247   0.5370  -1.6559  -7.5413
 A1A  H581  H  HCH2  0   0.261  -1.7305  -0.2239  -6.5483
 A1A  H582  H  HCH2  0   0.256  -0.7172   1.2118  -6.5954
 A1A  H41   H  HCH1  0   0.286  -0.2952   0.5841   3.2201
 A1A  H42   H  HCH1  0   0.241  -0.1784   0.2183   5.5719
 A1A  H431  H  HCH3  0   0.224  -2.1640   2.4647   4.9793
 A1A  H432  H  HCH3  0   0.228  -2.3862   0.7578   4.5832
 A1A  H433  H  HCH3  0   0.242  -2.2816   1.2674   6.2606
 A1A  H441  H  HCH3  0   0.228  -0.0290   1.9206   7.2698
 A1A  H442  H  HCH3  0   0.226   1.3892   2.0713   6.2445
 A1A  H443  H  HCH3  0   0.222   0.0597   3.2202   6.0892
 A1A  H47   H  HNH1  0   0.378  -1.0546   3.8183   1.9578
 A1A  N24   N  NT    0  -0.308  -1.5378   1.8530   1.5942

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
 A1A  C23  C24   aromatic  1.393  0.020  1.393
 A1A  C23  C28   aromatic  1.396  0.020  1.396
 A1A  C23  C22   single    1.506  0.020  1.506
 A1A  C24  C25   aromatic  1.388  0.020  1.388
 A1A  C24  H24   single    0.930  0.020  1.080
 A1A  C25  C26   aromatic  1.387  0.020  1.387
 A1A  C25  H25   single    0.930  0.020  1.080
 A1A  C26  C27   aromatic  1.389  0.020  1.389
 A1A  C26  H26   single    0.930  0.020  1.080
 A1A  C27  C28   aromatic  1.389  0.020  1.389
 A1A  C27  H27   single    0.930  0.020  1.080
 A1A  C28  H28   single    0.930  0.020  1.080
 A1A  C33  C34   aromatic  1.391  0.020  1.391
 A1A  C33  C38   aromatic  1.394  0.020  1.394
 A1A  C33  C32   single    1.505  0.020  1.505
 A1A  C34  C35   aromatic  1.390  0.020  1.390
 A1A  C34  H34   single    0.930  0.020  1.080
 A1A  C35  C36   aromatic  1.387  0.020  1.387
 A1A  C35  H35   single    0.930  0.020  1.080
 A1A  C36  C37   aromatic  1.391  0.020  1.391
 A1A  C36  H36   single    0.930  0.020  1.080
 A1A  C37  C38   aromatic  1.386  0.020  1.386
 A1A  C37  H37   single    0.930  0.020  1.080
 A1A  C38  H38   single    0.930  0.020  1.080
 A1A  C32  N24   single    1.464  0.020  1.464
 A1A  C32  H321  single    0.970  0.020  1.090
 A1A  C32  H322  single    0.970  0.020  1.090
 A1A  C7   O8    single    1.422  0.020  1.422
 A1A  C7   H7C1  single    0.970  0.020  1.090
 A1A  C7   H7C2  single    0.970  0.020  1.090
 A1A  C7   H7C3  single    0.970  0.020  1.090
 A1A  C4   C1    single    1.538  0.020  1.538
 A1A  C4   N24   single    1.458  0.020  1.458
 A1A  C4   H4C1  single    0.970  0.020  1.090
 A1A  C4   H4C2  single    0.970  0.020  1.090
 A1A  O3   C30   double    1.215  0.020  1.215
 A1A  N1   C30   single    1.342  0.020  1.342
 A1A  N1   C41   single    1.442  0.020  1.442
 A1A  N1   H1    single    0.860  0.020  1.020
 A1A  C22  C1    single    1.538  0.020  1.538
 A1A  C22  H221  single    0.970  0.020  1.090
 A1A  C22  H222  single    0.970  0.020  1.090
 A1A  O6   C1    single    1.399  0.020  1.399
 A1A  O6   H6    single    0.850  0.020  0.980
 A1A  O8   C30   single    1.338  0.020  1.338
 A1A  C10  O11   double    1.225  0.020  1.225
 A1A  C10  N12   single    1.334  0.020  1.334
 A1A  C10  C1    single    1.539  0.020  1.539
 A1A  N12  C51   single    1.439  0.020  1.439
 A1A  N12  H12   single    0.860  0.020  1.020
 A1A  C51  C52   single    1.510  0.020  1.510
 A1A  C51  C59   single    1.540  0.020  1.540
 A1A  C51  H51   single    0.970  0.020  1.090
 A1A  C52  C57   aromatic  1.391  0.020  1.391
 A1A  C52  C53   aromatic  1.383  0.020  1.383
 A1A  C57  C56   aromatic  1.385  0.020  1.385
 A1A  C57  C58   single    1.504  0.020  1.504
 A1A  C53  C54   aromatic  1.392  0.020  1.392
 A1A  C53  H53   single    0.930  0.020  1.080
 A1A  C54  C55   aromatic  1.390  0.020  1.390
 A1A  C54  H54   single    0.930  0.020  1.080
 A1A  C55  C56   aromatic  1.393  0.020  1.393
 A1A  C55  H55   single    0.930  0.020  1.080
 A1A  C59  O60   single    1.411  0.020  1.411
 A1A  C59  C58   single    1.535  0.020  1.535
 A1A  C59  H59   single    0.970  0.020  1.090
 A1A  O60  H60   single    0.850  0.020  0.980
 A1A  C56  H56   single    0.930  0.020  1.080
 A1A  C58  H581  single    0.970  0.020  1.090
 A1A  C58  H582  single    0.970  0.020  1.090
 A1A  C41  C42   single    1.547  0.020  1.547
 A1A  C41  C45   single    1.519  0.020  1.519
 A1A  C41  H41   single    0.970  0.020  1.090
 A1A  C42  C43   single    1.523  0.020  1.523
 A1A  C42  C44   single    1.524  0.020  1.524
 A1A  C42  H42   single    0.970  0.020  1.090
 A1A  C43  H431  single    0.970  0.020  1.090
 A1A  C43  H432  single    0.970  0.020  1.090
 A1A  C43  H433  single    0.970  0.020  1.090
 A1A  C44  H441  single    0.970  0.020  1.090
 A1A  C44  H442  single    0.970  0.020  1.090
 A1A  C44  H443  single    0.970  0.020  1.090
 A1A  C45  O46   double    1.221  0.020  1.221
 A1A  C45  N47   single    1.352  0.020  1.352
 A1A  N24  N47   single    1.384  0.020  1.384
 A1A  N47  H47   single    0.890  0.020  1.040

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
 A1A  C22   C23  C28   122.14  3.000
 A1A  C22   C23  C24   119.69  3.000
 A1A  C28   C23  C24   118.17  3.000
 A1A  H24   C24  C25   119.16  3.000
 A1A  H24   C24  C23   119.56  3.000
 A1A  C25   C24  C23   121.29  3.000
 A1A  H25   C25  C26   120.21  3.000
 A1A  H25   C25  C24   119.75  3.000
 A1A  C26   C25  C24   120.04  3.000
 A1A  H26   C26  C27   120.34  3.000
 A1A  H26   C26  C25   120.33  3.000
 A1A  C27   C26  C25   119.33  3.000
 A1A  H27   C27  C28   119.50  3.000
 A1A  H27   C27  C26   120.00  3.000
 A1A  C28   C27  C26   120.50  3.000
 A1A  H28   C28  C27   119.31  3.000
 A1A  H28   C28  C23   120.01  3.000
 A1A  C27   C28  C23   120.68  3.000
 A1A  C32   C33  C38   120.22  3.000
 A1A  C32   C33  C34   120.93  3.000
 A1A  C38   C33  C34   118.81  3.000
 A1A  H34   C34  C35   119.79  3.000
 A1A  H34   C34  C33   119.45  3.000
 A1A  C35   C34  C33   120.75  3.000
 A1A  H35   C35  C36   120.19  3.000
 A1A  H35   C35  C34   119.83  3.000
 A1A  C36   C35  C34   119.98  3.000
 A1A  H36   C36  C37   120.08  3.000
 A1A  H36   C36  C35   120.22  3.000
 A1A  C37   C36  C35   119.70  3.000
 A1A  H37   C37  C38   119.88  3.000
 A1A  H37   C37  C36   120.01  3.000
 A1A  C38   C37  C36   120.11  3.000
 A1A  H38   C38  C37   119.49  3.000
 A1A  H38   C38  C33   119.86  3.000
 A1A  C37   C38  C33   120.64  3.000
 A1A  H322  C32  H321  107.01  3.000
 A1A  H322  C32  N24   111.88  3.000
 A1A  H321  C32  N24   107.43  3.000
 A1A  H322  C32  C33   109.92  3.000
 A1A  H321  C32  C33   110.25  3.000
 A1A  N24   C32  C33   110.27  3.000
 A1A  H7C3  C7   H7C2  109.13  3.000
 A1A  H7C3  C7   H7C1  109.11  3.000
 A1A  H7C2  C7   H7C1  109.04  3.000
 A1A  H7C3  C7   O8    111.73  3.000
 A1A  H7C2  C7   O8    111.85  3.000
 A1A  H7C1  C7   O8    105.88  3.000
 A1A  H4C2  C4   H4C1  105.99  3.000
 A1A  H4C2  C4   N24   110.64  3.000
 A1A  H4C1  C4   N24   108.16  3.000
 A1A  H4C2  C4   C1    109.48  3.000
 A1A  H4C1  C4   C1    108.86  3.000
 A1A  N24   C4   C1    113.43  3.000
 A1A  H1    N1   C41   118.47  3.000
 A1A  H1    N1   C30   119.20  3.000
 A1A  C41   N1   C30   121.95  3.000
 A1A  H222  C22  H221  104.82  3.000
 A1A  H222  C22  C1    109.57  3.000
 A1A  H221  C22  C1    107.70  3.000
 A1A  H222  C22  C23   109.11  3.000
 A1A  H221  C22  C23   109.66  3.000
 A1A  C1    C22  C23   115.44  3.000
 A1A  H6    O6   C1    106.76  3.000
 A1A  C30   O8   C7    116.77  3.000
 A1A  C1    C10  N12   116.61  3.000
 A1A  C1    C10  O11   119.46  3.000
 A1A  N12   C10  O11   123.89  3.000
 A1A  H12   N12  C51   115.72  3.000
 A1A  H12   N12  C10   120.27  3.000
 A1A  C51   N12  C10   123.79  3.000
 A1A  H51   C51  C59   108.27  3.000
 A1A  H51   C51  C52   109.38  3.000
 A1A  C59   C51  C52   102.65  3.000
 A1A  H51   C51  N12   108.43  3.000
 A1A  C59   C51  N12   111.82  3.000
 A1A  C52   C51  N12   115.98  3.000
 A1A  C53   C52  C57   121.23  3.000
 A1A  C53   C52  C51   129.42  3.000
 A1A  C57   C52  C51   109.35  3.000
 A1A  C58   C57  C56   129.67  3.000
 A1A  C58   C57  C52   110.04  3.000
 A1A  C56   C57  C52   120.29  3.000
 A1A  H53   C53  C54   120.17  3.000
 A1A  H53   C53  C52   121.30  3.000
 A1A  C54   C53  C52   118.52  3.000
 A1A  H54   C54  C55   119.80  3.000
 A1A  H54   C54  C53   119.66  3.000
 A1A  C55   C54  C53   120.53  3.000
 A1A  H55   C55  C56   119.69  3.000
 A1A  H55   C55  C54   119.70  3.000
 A1A  C56   C55  C54   120.61  3.000
 A1A  H59   C59  C58   112.35  3.000
 A1A  H59   C59  O60   111.17  3.000
 A1A  C58   C59  O60   111.68  3.000
 A1A  H59   C59  C51   111.40  3.000
 A1A  C58   C59  C51   103.05  3.000
 A1A  O60   C59  C51   106.79  3.000
 A1A  H60   O60  C59   108.76  3.000
 A1A  O8    C30  N1    110.89  3.000
 A1A  O8    C30  O3    123.75  3.000
 A1A  N1    C30  O3    125.36  3.000
 A1A  H56   C56  C55   120.29  3.000
 A1A  H56   C56  C57   120.89  3.000
 A1A  C55   C56  C57   118.82  3.000
 A1A  H582  C58  H581  107.07  3.000
 A1A  H582  C58  C59   109.86  3.000
 A1A  H581  C58  C59   112.42  3.000
 A1A  H582  C58  C57   110.50  3.000
 A1A  H581  C58  C57   114.07  3.000
 A1A  C59   C58  C57   102.91  3.000
 A1A  H41   C41  C45   109.24  3.000
 A1A  H41   C41  C42   107.51  3.000
 A1A  C45   C41  C42   111.94  3.000
 A1A  H41   C41  N1    108.61  3.000
 A1A  C45   C41  N1    107.97  3.000
 A1A  C42   C41  N1    111.51  3.000
 A1A  H42   C42  C44   107.53  3.000
 A1A  H42   C42  C43   107.34  3.000
 A1A  C44   C42  C43   110.98  3.000
 A1A  H42   C42  C41   104.03  3.000
 A1A  C44   C42  C41   114.13  3.000
 A1A  C43   C42  C41   112.26  3.000
 A1A  H433  C43  H432  107.19  3.000
 A1A  H433  C43  H431  107.28  3.000
 A1A  H432  C43  H431  108.02  3.000
 A1A  H433  C43  C42   110.14  3.000
 A1A  H432  C43  C42   111.84  3.000
 A1A  H431  C43  C42   112.13  3.000
 A1A  C10   C1   O6    107.93  3.000
 A1A  C10   C1   C22   111.27  3.000
 A1A  O6    C1   C22   109.49  3.000
 A1A  C10   C1   C4    106.73  3.000
 A1A  O6    C1   C4    110.57  3.000
 A1A  C22   C1   C4    110.78  3.000
 A1A  H443  C44  H442  108.04  3.000
 A1A  H443  C44  H441  107.46  3.000
 A1A  H442  C44  H441  107.30  3.000
 A1A  H443  C44  C42   112.24  3.000
 A1A  H442  C44  C42   112.03  3.000
 A1A  H441  C44  C42   109.55  3.000
 A1A  N47   C45  O46   120.60  3.000
 A1A  N47   C45  C41   118.22  3.000
 A1A  O46   C45  C41   121.01  3.000
 A1A  H47   N47  N24   117.02  3.000
 A1A  H47   N47  C45   115.15  3.000
 A1A  N24   N47  C45   123.86  3.000
 A1A  N47   N24  C4    111.30  3.000
 A1A  N47   N24  C32   111.76  3.000
 A1A  C4    N24  C32   112.69  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
 A1A  CONST_01  C26   C25  C24  C23     0.00   0.0  0
 A1A  CONST_02  C26   C27  C28  C23     0.00   0.0  0
 A1A  CONST_03  C27   C28  C23  C24     0.00   0.0  0
 A1A  CONST_04  C27   C26  C25  C24     0.00   0.0  0
 A1A  CONST_05  C28   C23  C24  C25     0.00   0.0  0
 A1A  CONST_06  C28   C27  C26  C25     0.00   0.0  0
 A1A  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 A1A  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 A1A  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 A1A  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 A1A  CONST_11  C38   C33  C34  C35     0.00   0.0  0
 A1A  CONST_12  C38   C37  C36  C35     0.00   0.0  0
 A1A  CONST_13  C55   C56  C57  C52     0.00   0.0  0
 A1A  CONST_14  C55   C54  C53  C52     0.00   0.0  0
 A1A  CONST_15  C54   C53  C52  C57     0.00   0.0  0
 A1A  CONST_16  C54   C55  C56  C57     0.00   0.0  0
 A1A  CONST_17  C56   C57  C52  C53     0.00   0.0  0
 A1A  CONST_18  C56   C55  C54  C53     0.00   0.0  0
 A1A  CONST_19  C22   C23  C24  C25   180.00   0.0  0
 A1A  CONST_20  C22   C23  C28  C27   180.00   0.0  0
 A1A  CONST_21  C32   C33  C34  C35   180.00   0.0  0
 A1A  CONST_22  C32   C33  C38  C37   180.00   0.0  0
 A1A  CONST_23  H25   C25  C24  C23   180.00   0.0  0
 A1A  CONST_24  H27   C27  C28  C23   180.00   0.0  0
 A1A  CONST_25  H28   C28  C23  C24   180.00   0.0  0
 A1A  CONST_26  H26   C26  C25  C24   180.00   0.0  0
 A1A  CONST_27  H24   C24  C25  C26   180.00   0.0  0
 A1A  CONST_28  H35   C35  C34  C33   180.00   0.0  0
 A1A  CONST_29  H37   C37  C38  C33   180.00   0.0  0
 A1A  CONST_30  H38   C38  C33  C34   180.00   0.0  0
 A1A  CONST_31  H36   C36  C35  C34   180.00   0.0  0
 A1A  CONST_32  H34   C34  C35  C36   180.00   0.0  0
 A1A  CONST_33  H53   C53  C52  C51     0.00   0.0  0
 A1A  CONST_34  H56   C56  C57  C52   180.00   0.0  0
 A1A  CONST_35  H54   C54  C53  C52   180.00   0.0  0
 A1A  CONST_36  H55   C55  C56  C57   180.00   0.0  0
 A1A  CONST_37  C51   N12  C10  O11     0.00   0.0  0
 A1A  CONST_38  C1    C10  N12  C51   180.00   0.0  0
 A1A  CONST_41  H12   N12  C10  O11   180.00   0.0  0
 A1A  CONST_42  H47   N47  C45  C41   180.00   0.0  0
 A1A  Var_01    C59   C58  C57  C52   -19.89  30.0  1
 A1A  Var_02    C1    C22  C23  C24  -123.42  30.0  2
 A1A  Var_03    N24   C32  C33  C34  -116.38  30.0  2
 A1A  Var_04    C4    N24  C32  C33    67.64  30.0  3
 A1A  Var_05    C1    C4   N24  C32  -145.72  30.0  1
 A1A  Var_06    C45   N47  N24  C32   128.70  30.0  2
 A1A  Var_07    O3    C30  O8   C7     -1.08  30.0  3
 A1A  Var_08    C41   N1   C30  O3     -5.60  30.0  1
 A1A  Var_09    H7C1  C7   O8   C30   178.82  30.0  3
 A1A  Var_10    H431  C43  C42  C41   -67.64  30.0  3
 A1A  Var_11    H441  C44  C42  C41  -168.67  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
 A1A  chir_01  C51  N12  C52  C59  negativ
 A1A  chir_02  C59  O60  C51  C58  negativ
 A1A  chir_03  C41  N1   C42  C45  negativ
 A1A  chir_04  C1   C10  C22  C4   positiv

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
 A1A  plan-1  C23  0.020
 A1A  plan-1  C24  0.020
 A1A  plan-1  C25  0.020
 A1A  plan-1  C26  0.020
 A1A  plan-1  C27  0.020
 A1A  plan-1  C28  0.020
 A1A  plan-1  C22  0.020
 A1A  plan-1  H24  0.020
 A1A  plan-1  H25  0.020
 A1A  plan-1  H26  0.020
 A1A  plan-1  H27  0.020
 A1A  plan-1  H28  0.020
 A1A  plan-2  C33  0.020
 A1A  plan-2  C34  0.020
 A1A  plan-2  C35  0.020
 A1A  plan-2  C36  0.020
 A1A  plan-2  C37  0.020
 A1A  plan-2  C38  0.020
 A1A  plan-2  C32  0.020
 A1A  plan-2  H34  0.020
 A1A  plan-2  H35  0.020
 A1A  plan-2  H36  0.020
 A1A  plan-2  H37  0.020
 A1A  plan-2  H38  0.020
 A1A  plan-3  C51  0.020
 A1A  plan-3  C52  0.020
 A1A  plan-3  C57  0.020
 A1A  plan-3  C53  0.020
 A1A  plan-3  C54  0.020
 A1A  plan-3  C55  0.020
 A1A  plan-3  C56  0.020
 A1A  plan-3  C58  0.020
 A1A  plan-3  H53  0.020
 A1A  plan-3  H54  0.020
 A1A  plan-3  H55  0.020
 A1A  plan-3  H56  0.020
 A1A  plan-4  C10  0.020
 A1A  plan-4  O11  0.020
 A1A  plan-4  N12  0.020
 A1A  plan-4  C51  0.020
 A1A  plan-4  C1   0.020
 A1A  plan-4  H12  0.020
 A1A  plan-5  C41  0.020
 A1A  plan-5  C45  0.020
 A1A  plan-5  O46  0.020
 A1A  plan-5  N47  0.020
 A1A  plan-5  H47  0.020
 A1A  plan-5  N24  0.020
 A1A  plan-6  O3   0.020
 A1A  plan-6  N1   0.020
 A1A  plan-6  O8   0.020
 A1A  plan-6  C30  0.020

