# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 00:28:19 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: benzyl [(1S)-1-({2-[(2-{[3-(benzyloxy)phenyl]carbonyl}hydrazino)carbonyl]hydrazino}carbonyl)-3-methylbutyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2
#
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
 IN3  IN3  'benzyl [(1S)-1-({2-[(2-{[3-(benzyloxy)phenyl]carbonyl}hydrazino)carbonyl]hydrazino}carbonyl)-3-methylbutyl]carbamate (non-preferred name)'  ligand  73  40  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IN3
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
 IN3  C1    C  CR16  0  -0.261  -3.4222  -2.5156   -9.2220
 IN3  C2    C  CR16  0  -0.242  -3.8775  -2.3905   -7.9145
 IN3  C3    C  CR16  0  -0.285  -3.4381  -1.3390   -7.1242
 IN3  C4    C  CR6   0   0.099  -2.5390  -0.4026   -7.6297
 IN3  C5    C  CR16  0  -0.299  -2.0863  -0.5360   -8.9376
 IN3  C6    C  CR16  0  -0.241  -2.5274  -1.5861   -9.7333
 IN3  C7    C  CH2   0  -0.271  -2.0448   0.7116   -6.7589
 IN3  O8    O  O2    0  -0.467  -1.0840   0.1568   -5.8676
 IN3  C9    C  CR6   0   0.414  -0.4934   0.9642   -4.9684
 IN3  C10   C  CR16  0  -0.375  -0.7328   2.3324   -4.8555
 IN3  C11   C  CR6   0  -0.022   1.1002   1.1026   -3.1625
 IN3  C12   C  CR16  0  -0.309   0.8644   2.4731   -3.0474
 IN3  C14   C  CR16  0  -0.226  -0.0549   3.0697   -3.8924
 IN3  C17   C  C     0   0.521   2.0523   0.3830   -2.2711
 IN3  O18   O  O     0  -0.435   1.9225  -0.7847   -1.9702
 IN3  N19   N  NH1   0  -0.542   3.0895   1.1420   -1.8045
 IN3  N20   N  NH1   0  -0.492   4.0698   0.5635   -1.0521
 IN3  C24   C  CR16  0  -0.371   0.4156   0.3527   -4.1068
 IN3  C21   C  C     0   0.686   3.9523   0.4717    0.3122
 IN3  O22   O  O     0  -0.494   4.6578  -0.2719    0.9647
 IN3  C1'   C  CR16  0  -0.261  -5.7015  -2.5094    5.8826
 IN3  C2'   C  CR16  0  -0.242  -5.2691  -1.5689    6.8076
 IN3  C3'   C  CR16  0  -0.294  -4.2980  -0.6415    6.4521
 IN3  C4'   C  CR6   0   0.075  -3.7549  -0.6419    5.1717
 IN3  C5'   C  CR16  0  -0.286  -4.1944  -1.5887    4.2495
 IN3  C6'   C  CR16  0  -0.242  -5.1624  -2.5178    4.6016
 IN3  C7'   C  CH2   0  -0.242  -2.6947   0.3461    4.7919
 IN3  O8'   O  O2    0  -0.477  -1.4335  -0.3254    4.9122
 IN3  C9'   C  C     0   0.768  -0.3511   0.3467    4.5180
 IN3  OA'   O  O     0  -0.517  -0.3664   1.4796    4.0812
 IN3  CB'   C  CH1   0  -0.210   2.0274   0.0938    4.1835
 IN3  CC'   C  CH2   0  -0.448   3.1471  -0.8813    4.5570
 IN3  CE'   C  CH1   0  -0.234   3.3690  -1.0595    6.0610
 IN3  CF'   C  CH3   0  -0.653   4.4622  -2.0996    6.2857
 IN3  CG'   C  CH3   0  -0.665   3.7230   0.2551    6.7473
 IN3  CH'   C  C     0   0.558   1.9936   0.2287    2.6639
 IN3  OI'   O  O     0  -0.449   1.3534  -0.5092    1.9470
 IN3  NJ'   N  NH1   0  -0.492   2.7809   1.2262    2.1933
 IN3  NK'   N  NH1   0  -0.509   3.0546   1.3366    0.8697
 IN3  NO'   N  NH1   0  -0.663   0.7685  -0.3852    4.6837
 IN3  H1    H  HCR6  0   0.259  -3.7692  -3.3331   -9.8408
 IN3  H2    H  HCR6  0   0.259  -4.5778  -3.1110   -7.5122
 IN3  H3    H  HCR6  0   0.255  -3.8018  -1.2418   -6.1080
 IN3  H5    H  HCR6  0   0.255  -1.3873   0.1869   -9.3414
 IN3  H6    H  HCR6  0   0.259  -2.1714  -1.6777  -10.7511
 IN3  H71   H  HCH2  0   0.245  -2.8707   1.1552   -6.1931
 IN3  H72   H  HCH2  0   0.247  -1.5911   1.5025   -7.3647
 IN3  H10   H  HCR6  0   0.291  -1.4372   2.8392   -5.5010
 IN3  H12   H  HCR6  0   0.264   1.3631   3.0710   -2.2959
 IN3  H14   H  HCR6  0   0.271  -0.2573   4.1286   -3.8031
 IN3  HN9   H  HNH1  0   0.426   3.3416   2.0022   -2.2690
 IN3  HN0   H  HNH1  0   0.410   4.6134  -0.1655   -1.4950
 IN3  H24   H  HCR6  0   0.271   0.5935  -0.7117   -4.1948
 IN3  H2'   H  HCR6  0   0.259  -5.6872  -1.5558    7.8057
 IN3  H3'   H  HCR6  0   0.255  -3.9631   0.0917    7.1762
 IN3  H5'   H  HCR6  0   0.255  -3.7829  -1.5951    3.2471
 IN3  H6'   H  HCR6  0   0.259  -5.5006  -3.2460    3.8759
 IN3  H7'1  H  HCH2  0   0.250  -2.7190   1.2149    5.4532
 IN3  H7'2  H  HCH2  0   0.250  -2.8383   0.6925    3.7666
 IN3  H11'  H  HCH1  0   0.278   2.2426   1.0715    4.6238
 IN3  H12A  H  HCH2  0   0.251   4.0754  -0.5299    4.0968
 IN3  H12B  H  HCH2  0   0.251   2.9286  -1.8534    4.1025
 IN3  H14'  H  HCH1  0   0.225   2.4458  -1.4431    6.5089
 IN3  H15A  H  HCH3  0   0.230   4.6185  -2.2829    7.3495
 IN3  H15B  H  HCH3  0   0.228   4.2066  -3.0526    5.8191
 IN3  H15C  H  HCH3  0   0.217   5.4130  -1.7663    5.8628
 IN3  H16A  H  HCH3  0   0.218   4.6139   0.7011    6.2978
 IN3  H16B  H  HCH3  0   0.231   2.9164   0.9866    6.6863
 IN3  H16C  H  HCH3  0   0.234   3.9316   0.0961    7.8061
 IN3  HN1   H  HNH1  0   0.414   3.3328   1.7920    2.8204
 IN3  HN2   H  HNH1  0   0.417   2.3955   1.8496    0.3050
 IN3  HN4   H  HNH1  0   0.404   0.6793  -1.3648    4.9055
 IN3  H1'   H  HCR6  0   0.259  -6.4594  -3.2322    6.1562

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
 IN3  C1   C2    aromatic  1.390  0.020  1.390
 IN3  C1   C6    aromatic  1.388  0.020  1.388
 IN3  C1   H1    single    0.930  0.020  1.080
 IN3  C2   C3    aromatic  1.387  0.020  1.387
 IN3  C2   H2    single    0.930  0.020  1.080
 IN3  C3   C4    aromatic  1.393  0.020  1.393
 IN3  C3   H3    single    0.930  0.020  1.080
 IN3  C4   C5    aromatic  1.390  0.020  1.390
 IN3  C4   C7    single    1.498  0.020  1.498
 IN3  C5   C6    aromatic  1.389  0.020  1.389
 IN3  C5   H5    single    0.930  0.020  1.080
 IN3  C6   H6    single    0.930  0.020  1.080
 IN3  C7   O8    single    1.423  0.020  1.423
 IN3  C7   H71   single    0.970  0.020  1.090
 IN3  C7   H72   single    0.970  0.020  1.090
 IN3  O8   C9    single    1.345  0.020  1.345
 IN3  C9   C10   aromatic  1.394  0.020  1.394
 IN3  C9   C24   aromatic  1.394  0.020  1.394
 IN3  C10  C14   aromatic  1.390  0.020  1.390
 IN3  C10  H10   single    0.930  0.020  1.080
 IN3  C11  C12   aromatic  1.395  0.020  1.395
 IN3  C11  C17   single    1.490  0.020  1.490
 IN3  C11  C24   aromatic  1.387  0.020  1.387
 IN3  C12  C14   aromatic  1.384  0.020  1.384
 IN3  C12  H12   single    0.930  0.020  1.080
 IN3  C14  H14   single    0.930  0.020  1.080
 IN3  C17  O18   double    1.213  0.020  1.213
 IN3  C17  N19   single    1.367  0.020  1.367
 IN3  N19  N20   single    1.365  0.020  1.365
 IN3  N19  HN9   single    0.890  0.020  1.040
 IN3  N20  C21   single    1.372  0.020  1.372
 IN3  N20  HN0   single    0.890  0.020  1.040
 IN3  C24  H24   single    0.930  0.020  1.080
 IN3  C21  O22   double    1.215  0.020  1.215
 IN3  C21  NK'   single    1.366  0.020  1.366
 IN3  C1'  C2'   aromatic  1.388  0.020  1.388
 IN3  C1'  C6'   aromatic  1.390  0.020  1.390
 IN3  C1'  H1'   single    0.930  0.020  1.080
 IN3  C2'  C3'   aromatic  1.389  0.020  1.389
 IN3  C2'  H2'   single    0.930  0.020  1.080
 IN3  C3'  C4'   aromatic  1.391  0.020  1.391
 IN3  C3'  H3'   single    0.930  0.020  1.080
 IN3  C4'  C5'   aromatic  1.393  0.020  1.393
 IN3  C4'  C7'   single    1.498  0.020  1.498
 IN3  C5'  C6'   aromatic  1.387  0.020  1.387
 IN3  C5'  H5'   single    0.930  0.020  1.080
 IN3  C6'  H6'   single    0.930  0.020  1.080
 IN3  C7'  O8'   single    1.434  0.020  1.434
 IN3  C7'  H7'1  single    0.970  0.020  1.090
 IN3  C7'  H7'2  single    0.970  0.020  1.090
 IN3  O8'  C9'   single    1.334  0.020  1.334
 IN3  C9'  OA'   double    1.214  0.020  1.214
 IN3  C9'  NO'   single    1.348  0.020  1.348
 IN3  CB'  CC'   single    1.531  0.020  1.531
 IN3  CB'  CH'   single    1.526  0.020  1.526
 IN3  CB'  NO'   single    1.437  0.020  1.437
 IN3  CB'  H11'  single    0.970  0.020  1.090
 IN3  CC'  CE'   single    1.531  0.020  1.531
 IN3  CC'  H12A  single    0.970  0.020  1.090
 IN3  CC'  H12B  single    0.970  0.020  1.090
 IN3  CE'  CF'   single    1.526  0.020  1.526
 IN3  CE'  CG'   single    1.525  0.020  1.525
 IN3  CE'  H14'  single    0.970  0.020  1.090
 IN3  CF'  H15A  single    0.970  0.020  1.090
 IN3  CF'  H15B  single    0.970  0.020  1.090
 IN3  CF'  H15C  single    0.970  0.020  1.090
 IN3  CG'  H16A  single    0.970  0.020  1.090
 IN3  CG'  H16B  single    0.970  0.020  1.090
 IN3  CG'  H16C  single    0.970  0.020  1.090
 IN3  CH'  OI'   double    1.212  0.020  1.212
 IN3  CH'  NJ'   single    1.355  0.020  1.355
 IN3  NJ'  NK'   single    1.356  0.020  1.356
 IN3  NJ'  HN1   single    0.860  0.020  1.020
 IN3  NK'  HN2   single    0.860  0.020  1.020
 IN3  NO'  HN4   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
 IN3  H1    C1   C6    120.13  3.000
 IN3  H1    C1   C2    120.05  3.000
 IN3  C6    C1   C2    119.83  3.000
 IN3  H2    C2   C3    119.86  3.000
 IN3  H2    C2   C1    120.11  3.000
 IN3  C3    C2   C1    120.03  3.000
 IN3  H3    C3   C4    119.77  3.000
 IN3  H3    C3   C2    119.74  3.000
 IN3  C4    C3   C2    120.49  3.000
 IN3  C7    C4   C5    120.72  3.000
 IN3  C7    C4   C3    120.13  3.000
 IN3  C5    C4   C3    119.14  3.000
 IN3  H5    C5   C6    119.71  3.000
 IN3  H5    C5   C4    119.77  3.000
 IN3  C6    C5   C4    120.52  3.000
 IN3  H6    C6   C5    119.88  3.000
 IN3  H6    C6   C1    120.13  3.000
 IN3  C5    C6   C1    119.99  3.000
 IN3  H72   C7   H71   107.81  3.000
 IN3  H72   C7   O8    110.39  3.000
 IN3  H71   C7   O8    110.09  3.000
 IN3  H72   C7   C4    110.63  3.000
 IN3  H71   C7   C4    110.66  3.000
 IN3  O8    C7   C4    107.27  3.000
 IN3  C9    O8   C7    118.76  3.000
 IN3  C24   C9   C10   119.52  3.000
 IN3  C24   C9   O8    115.87  3.000
 IN3  C10   C9   O8    124.61  3.000
 IN3  H10   C10  C14   118.87  3.000
 IN3  H10   C10  C9    121.57  3.000
 IN3  C14   C10  C9    119.56  3.000
 IN3  C24   C11  C17   117.51  3.000
 IN3  C24   C11  C12   120.25  3.000
 IN3  C17   C11  C12   122.22  3.000
 IN3  H12   C12  C14   119.47  3.000
 IN3  H12   C12  C11   121.47  3.000
 IN3  C14   C12  C11   119.04  3.000
 IN3  H14   C14  C12   119.73  3.000
 IN3  H14   C14  C10   119.03  3.000
 IN3  C12   C14  C10   121.23  3.000
 IN3  N19   C17  O18   122.07  3.000
 IN3  N19   C17  C11   114.89  3.000
 IN3  O18   C17  C11   123.04  3.000
 IN3  HN9   N19  N20   115.82  3.000
 IN3  HN9   N19  C17   120.36  3.000
 IN3  N20   N19  C17   119.86  3.000
 IN3  HN0   N20  C21   115.66  3.000
 IN3  HN0   N20  N19   116.76  3.000
 IN3  C21   N20  N19   121.00  3.000
 IN3  H24   C24  C11   120.38  3.000
 IN3  H24   C24  C9    119.23  3.000
 IN3  C11   C24  C9    120.38  3.000
 IN3  NK'   C21  O22   123.37  3.000
 IN3  NK'   C21  N20   114.82  3.000
 IN3  O22   C21  N20   121.67  3.000
 IN3  H1'   C1'  C6'   120.03  3.000
 IN3  H1'   C1'  C2'   120.14  3.000
 IN3  C6'   C1'  C2'   119.83  3.000
 IN3  H2'   C2'  C3'   119.87  3.000
 IN3  H2'   C2'  C1'   120.16  3.000
 IN3  C3'   C2'  C1'   119.97  3.000
 IN3  H3'   C3'  C4'   119.65  3.000
 IN3  H3'   C3'  C2'   119.79  3.000
 IN3  C4'   C3'  C2'   120.56  3.000
 IN3  C7'   C4'  C5'   120.25  3.000
 IN3  C7'   C4'  C3'   120.63  3.000
 IN3  C5'   C4'  C3'   119.11  3.000
 IN3  H5'   C5'  C6'   119.72  3.000
 IN3  H5'   C5'  C4'   119.78  3.000
 IN3  C6'   C5'  C4'   120.49  3.000
 IN3  H6'   C6'  C5'   119.90  3.000
 IN3  H6'   C6'  C1'   120.06  3.000
 IN3  C5'   C6'  C1'   120.04  3.000
 IN3  H7'2  C7'  H7'1  108.26  3.000
 IN3  H7'2  C7'  O8'   110.06  3.000
 IN3  H7'1  C7'  O8'   109.96  3.000
 IN3  H7'2  C7'  C4'   110.75  3.000
 IN3  H7'1  C7'  C4'   110.82  3.000
 IN3  O8'   C7'  C4'   107.00  3.000
 IN3  C9'   O8'  C7'   116.94  3.000
 IN3  NO'   C9'  OA'   124.15  3.000
 IN3  NO'   C9'  O8'   111.36  3.000
 IN3  OA'   C9'  O8'   124.49  3.000
 IN3  H11'  CB'  NO'   109.28  3.000
 IN3  H11'  CB'  CH'   109.04  3.000
 IN3  NO'   CB'  CH'   110.90  3.000
 IN3  H11'  CB'  CC'   109.10  3.000
 IN3  NO'   CB'  CC'   110.10  3.000
 IN3  CH'   CB'  CC'   108.39  3.000
 IN3  H12B  CC'  H12A  106.25  3.000
 IN3  H12B  CC'  CE'   109.47  3.000
 IN3  H12A  CC'  CE'   109.13  3.000
 IN3  H12B  CC'  CB'   108.55  3.000
 IN3  H12A  CC'  CB'   108.27  3.000
 IN3  CE'   CC'  CB'   114.83  3.000
 IN3  H14'  CE'  CG'   108.27  3.000
 IN3  H14'  CE'  CF'   107.75  3.000
 IN3  CG'   CE'  CF'   110.80  3.000
 IN3  H14'  CE'  CC'   108.68  3.000
 IN3  CG'   CE'  CC'   112.06  3.000
 IN3  CF'   CE'  CC'   109.15  3.000
 IN3  H15C  CF'  H15B  107.74  3.000
 IN3  H15C  CF'  H15A  107.70  3.000
 IN3  H15B  CF'  H15A  107.69  3.000
 IN3  H15C  CF'  CE'   111.01  3.000
 IN3  H15B  CF'  CE'   111.37  3.000
 IN3  H15A  CF'  CE'   111.15  3.000
 IN3  H16C  CG'  H16B  107.07  3.000
 IN3  H16C  CG'  H16A  107.63  3.000
 IN3  H16B  CG'  H16A  107.83  3.000
 IN3  H16C  CG'  CE'   110.83  3.000
 IN3  H16B  CG'  CE'   112.42  3.000
 IN3  H16A  CG'  CE'   110.86  3.000
 IN3  NJ'   CH'  OI'   123.35  3.000
 IN3  NJ'   CH'  CB'   113.46  3.000
 IN3  OI'   CH'  CB'   123.16  3.000
 IN3  HN1   NJ'  NK'   116.78  3.000
 IN3  HN1   NJ'  CH'   120.98  3.000
 IN3  NK'   NJ'  CH'   121.07  3.000
 IN3  HN2   NK'  NJ'   117.14  3.000
 IN3  HN2   NK'  C21   121.56  3.000
 IN3  NJ'   NK'  C21   118.66  3.000
 IN3  HN4   NO'  CB'   118.54  3.000
 IN3  HN4   NO'  C9'   118.76  3.000
 IN3  CB'   NO'  C9'   120.27  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
 IN3  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 IN3  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 IN3  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 IN3  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 IN3  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 IN3  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 IN3  CONST_07  C12   C14  C10  C9      0.00   0.0  0
 IN3  CONST_08  C12   C11  C24  C9      0.00   0.0  0
 IN3  CONST_09  C11   C24  C9   C10     0.00   0.0  0
 IN3  CONST_10  C11   C12  C14  C10     0.00   0.0  0
 IN3  CONST_11  C24   C9   C10  C14     0.00   0.0  0
 IN3  CONST_12  C24   C11  C12  C14     0.00   0.0  0
 IN3  CONST_13  C4'   C3'  C2'  C1'     0.00   0.0  0
 IN3  CONST_14  C4'   C5'  C6'  C1'     0.00   0.0  0
 IN3  CONST_15  C5'   C6'  C1'  C2'     0.00   0.0  0
 IN3  CONST_16  C5'   C4'  C3'  C2'     0.00   0.0  0
 IN3  CONST_17  C6'   C1'  C2'  C3'     0.00   0.0  0
 IN3  CONST_18  C6'   C5'  C4'  C3'     0.00   0.0  0
 IN3  CONST_19  C7    C4   C3   C2    180.00   0.0  0
 IN3  CONST_20  C7    C4   C5   C6    180.00   0.0  0
 IN3  CONST_21  C14   C10  C9   O8    180.00   0.0  0
 IN3  CONST_22  C11   C24  C9   O8    180.00   0.0  0
 IN3  CONST_23  C17   C11  C24  C9    180.00   0.0  0
 IN3  CONST_24  C17   C11  C12  C14   180.00   0.0  0
 IN3  CONST_25  C7'   C4'  C3'  C2'   180.00   0.0  0
 IN3  CONST_26  C7'   C4'  C5'  C6'   180.00   0.0  0
 IN3  CONST_27  H3    C3   C2   C1    180.00   0.0  0
 IN3  CONST_28  H5    C5   C6   C1    180.00   0.0  0
 IN3  CONST_29  H6    C6   C1   C2    180.00   0.0  0
 IN3  CONST_30  H1    C1   C2   C3    180.00   0.0  0
 IN3  CONST_31  H2    C2   C3   C4    180.00   0.0  0
 IN3  CONST_32  H14   C14  C10  C9    180.00   0.0  0
 IN3  CONST_33  H24   C24  C9   C10   180.00   0.0  0
 IN3  CONST_34  H12   C12  C14  C10   180.00   0.0  0
 IN3  CONST_35  H10   C10  C14  C12   180.00   0.0  0
 IN3  CONST_36  H3'   C3'  C2'  C1'   180.00   0.0  0
 IN3  CONST_37  H5'   C5'  C6'  C1'   180.00   0.0  0
 IN3  CONST_38  H6'   C6'  C1'  C2'   180.00   0.0  0
 IN3  CONST_39  H1'   C1'  C2'  C3'   180.00   0.0  0
 IN3  CONST_40  H2'   C2'  C3'  C4'   180.00   0.0  0
 IN3  CONST_41  N20   N19  C17  C11   180.00   0.0  0
 IN3  CONST_43  N20   N19  C17  O18     0.00   0.0  0
 IN3  CONST_45  NJ'   NK'  C21  O22     0.00   0.0  0
 IN3  CONST_46  NK'   NJ'  CH'  CB'   180.00   0.0  0
 IN3  CONST_47  NK'   NJ'  CH'  OI'     0.00   0.0  0
 IN3  CONST_49  NJ'   NK'  C21  N20   180.00   0.0  0
 IN3  CONST_50  HN0   N20  C21  O22     0.00   0.0  0
 IN3  CONST_51  HN2   NK'  C21  O22   180.00   0.0  0
 IN3  CONST_52  HN1   NJ'  CH'  CB'     0.00   0.0  0
 IN3  Var_01    O8    C7   C4   C3     75.81  30.0  2
 IN3  Var_02    C10   C9   O8   C7     -1.36  30.0  2
 IN3  Var_03    O18   C17  C11  C12   150.35  30.0  2
 IN3  Var_04    O8'   C7'  C4'  C3'    98.21  30.0  2
 IN3  Var_05    C21   N20  N19  C17   -88.52  30.0  2
 IN3  Var_06    CH'   NJ'  NK'  C21   -75.35  30.0  1
 IN3  Var_07    OA'   C9'  O8'  C7'     0.68  30.0  3
 IN3  Var_08    CB'   NO'  C9'  O8'   173.02  30.0  2
 IN3  Var_09    CF'   CE'  CC'  CB'   177.40  30.0  3
 IN3  Var_10    H15A  CF'  CE'  CC'  -177.65  30.0  3
 IN3  Var_11    H16A  CG'  CE'  CC'   -57.36  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
 IN3  chir_01  CB'  CC'  CH'  NO'  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
 IN3  plan-1  C1   0.020
 IN3  plan-1  C2   0.020
 IN3  plan-1  C3   0.020
 IN3  plan-1  C4   0.020
 IN3  plan-1  C5   0.020
 IN3  plan-1  C6   0.020
 IN3  plan-1  C7   0.020
 IN3  plan-1  H1   0.020
 IN3  plan-1  H2   0.020
 IN3  plan-1  H3   0.020
 IN3  plan-1  H5   0.020
 IN3  plan-1  H6   0.020
 IN3  plan-2  O8'  0.020
 IN3  plan-2  C9'  0.020
 IN3  plan-2  OA'  0.020
 IN3  plan-2  NO'  0.020
 IN3  plan-3  O8   0.020
 IN3  plan-3  C9   0.020
 IN3  plan-3  C10  0.020
 IN3  plan-3  C11  0.020
 IN3  plan-3  C12  0.020
 IN3  plan-3  C14  0.020
 IN3  plan-3  C17  0.020
 IN3  plan-3  C24  0.020
 IN3  plan-3  H10  0.020
 IN3  plan-3  H12  0.020
 IN3  plan-3  H14  0.020
 IN3  plan-3  H24  0.020
 IN3  plan-4  C1'  0.020
 IN3  plan-4  C2'  0.020
 IN3  plan-4  C3'  0.020
 IN3  plan-4  C4'  0.020
 IN3  plan-4  C5'  0.020
 IN3  plan-4  C6'  0.020
 IN3  plan-4  C7'  0.020
 IN3  plan-4  H2'  0.020
 IN3  plan-4  H3'  0.020
 IN3  plan-4  H5'  0.020
 IN3  plan-4  H6'  0.020
 IN3  plan-4  H1'  0.020
 IN3  plan-5  C11  0.020
 IN3  plan-5  C17  0.020
 IN3  plan-5  O18  0.020
 IN3  plan-5  N19  0.020
 IN3  plan-5  N20  0.020
 IN3  plan-5  HN9  0.020
 IN3  plan-6  N19  0.020
 IN3  plan-6  N20  0.020
 IN3  plan-6  C21  0.020
 IN3  plan-6  O22  0.020
 IN3  plan-6  NJ'  0.020
 IN3  plan-6  NK'  0.020
 IN3  plan-6  HN0  0.020
 IN3  plan-6  HN2  0.020
 IN3  plan-7  CB'  0.020
 IN3  plan-7  CH'  0.020
 IN3  plan-7  OI'  0.020
 IN3  plan-7  NJ'  0.020
 IN3  plan-7  NK'  0.020
 IN3  plan-7  HN1  0.020

