# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 09:24:47 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: (3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=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
 B93  B93  '(3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid'  ligand  77  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 PERFECT
;

data_comp_B93
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
 B93  C1    C  CH3    0  -0.787    3.2497  -4.1073   3.0119
 B93  C2    C  C      0   0.406    3.3300  -2.9987   1.9979
 B93  O3    O  O      0  -0.389    3.8607  -1.9409   2.2404
 B93  C4    C  CH1    0  -0.193    2.7243  -3.2992   0.6344
 B93  C5    C  CH2    0  -0.620    3.4570  -4.4526  -0.0435
 B93  C6    C  C      0   0.427    2.7484  -4.9535  -1.3233
 B93  O7    O  OC    -1  -0.609    3.4901  -5.3468  -2.2427
 B93  O8    O  O      0  -0.598    1.5042  -4.9555  -1.3050
 B93  N9    N  NH1    0  -0.625    2.7559  -2.1379  -0.2148
 B93  C10   C  C      0   0.580    1.9797  -1.0701  -0.0075
 B93  O11   O  O      0  -0.473    1.0539  -1.0326   0.7843
 B93  C12   C  CR16   0  -0.270    2.3520   0.1562  -0.8556
 B93  C13   C  CR16   0  -0.275    3.5853   0.8014  -0.2895
 B93  C14   C  CR6    0   0.111    3.5992   1.9841   0.3185
 B93  C15   C  CH2    0  -0.489    4.8539   2.5900   0.8676
 B93  C16   C  CH1    0  -0.247    5.2409   3.9379   0.2482
 B93  C17   C  CH2    0  -0.413    6.5150   4.4648   0.9089
 B93  C18   C  CH2    0  -0.432    6.9669   5.7925   0.3097
 B93  C19   C  CH2    0  -0.429    7.1537   5.6787  -1.1995
 B93  C20   C  CH2    0  -0.429    5.8817   5.1652  -1.8665
 B93  C21   C  CH2    0  -0.410    5.4310   3.8378  -1.2641
 B93  C22   C  C      0  -0.300    2.3402   2.7820   0.4944
 B93  N23   N  N      0  -0.373    1.2011   1.9368   0.2453
 B93  N24   N  N      0  -0.357    1.2754   1.1140  -0.8743
 B93  C25   C  CR5    0   0.732   -0.0039   0.7234  -1.1873
 B93  O26   O  O      0  -0.476   -0.3209  -0.1170  -1.9974
 B93  N27   N  NR5    0  -0.587   -0.8304   1.4924  -0.4044
 B93  C28   C  CH2    0  -0.320   -2.2690   1.3723  -0.3804
 B93  C29   C  CH2    0  -0.293   -2.7156   0.2965   0.6101
 B93  N30   N  NH1    0  -0.654   -4.1500   0.1547   0.6289
 B93  C31   C  C      0   0.538   -4.8137  -0.6058  -0.2627
 B93  O32   O  O      0  -0.488   -4.2340  -1.2617  -1.1182
 B93  C33   C  CR6    0  -0.049   -6.3022  -0.6280  -0.1432
 B93  C34   C  CR16   0  -0.314   -7.0252   0.4460   0.4133
 B93  C35   C  CR16   0  -0.285   -8.4031   0.4300   0.5032
 B93  C36   C  CR56   0   0.342   -9.0501  -0.7040   0.0261
 B93  N37   N  NR15   0  -0.660  -10.3637  -1.0674  -0.0445
 B93  C38   C  CR15   0   0.107  -10.4071  -2.2957  -0.6173
 B93  N39   N  N      0  -0.459   -9.2339  -2.7664  -0.9273
 B93  C40   C  CR56   0   0.154   -8.3509  -1.7864  -0.5365
 B93  C41   C  CR16   0  -0.351   -6.9652  -1.7437  -0.6346
 B93  C42   C  CR5    0   0.738   -0.0947   2.2614   0.4771
 B93  O43   O  O      0  -0.489   -0.5227   3.0653   1.2781
 B93  H1    H  HCH3   0   0.257    2.4139  -4.7807   2.8268
 B93  H1A   H  HCH3   0   0.277    4.1644  -4.7031   2.9673
 B93  H1B   H  HCH3   0   0.272    3.1708  -3.6990   4.0181
 B93  H4    H  HCH1   0   0.278    1.6859  -3.6074   0.7893
 B93  H5    H  HCH2   0   0.236    4.4898  -4.1635  -0.2584
 B93  H5A   H  HCH2   0   0.270    3.5144  -5.2973   0.6497
 B93  HN9   H  HNH1   0   0.406    3.5144  -2.0633  -0.8753
 B93  H12   H  HCR6   0   0.326    2.5482  -0.1521  -1.8858
 B93  H13   H  HCR6   0   0.271    4.5045   0.2389  -0.3968
 B93  H15   H  HCH2   0   0.247    4.7343   2.7249   1.9488
 B93  H15A  H  HCH2   0   0.239    5.6808   1.8873   0.7309
 B93  H16   H  HCH1   0   0.219    4.4406   4.6651   0.4444
 B93  H17   H  HCH2   0   0.226    6.3589   4.5687   1.9865
 B93  H17A  H  HCH2   0   0.207    7.3105   3.7212   0.7788
 B93  H18   H  HCH2   0   0.208    6.2160   6.5614   0.5237
 B93  H18A  H  HCH2   0   0.226    7.8933   6.1214   0.7869
 B93  H19   H  HCH2   0   0.225    7.4402   6.6450  -1.6221
 B93  H19A  H  HCH2   0   0.207    7.9776   4.9879  -1.4112
 B93  H20   H  HCH2   0   0.209    5.0847   5.9055  -1.7375
 B93  H20A  H  HCH2   0   0.226    6.0330   5.0560  -2.9432
 B93  H21   H  HCH2   0   0.206    6.1809   3.0650  -1.4750
 B93  H21A  H  HCH2   0   0.228    4.5065   3.5060  -1.7450
 B93  H22   H  H      0   0.283    2.2672   3.1518   1.5175
 B93  H22A  H  H      0   0.270    2.3387   3.6531  -0.1724
 B93  H28   H  HCH2   0   0.275   -2.6922   2.3399  -0.1138
 B93  H28A  H  HCH2   0   0.277   -2.6066   1.1275  -1.3861
 B93  H29   H  HCH2   0   0.256   -2.2511  -0.6558   0.3532
 B93  H29A  H  HCH2   0   0.265   -2.3909   0.5607   1.6160
 B93  HN30  H  HNH1   0   0.411   -4.6527   0.6171   1.3674
 B93  H34   H  HCR6   0   0.258   -6.5066   1.3308   0.7587
 B93  H35   H  HCR6   0   0.275   -8.9447   1.2686   0.9192
 B93  H38   H  HCR5   0   0.290  -11.3459  -2.8026  -0.7832
 B93  H41   H  HCR6   0   0.260   -6.4193  -2.5672  -1.0757
 B93  HN37  H  HNR5   0   0.426  -11.1604  -0.5290   0.2575

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
 B93  C2   C1    single    1.505  0.020  1.505
 B93  C1   H1    single    0.970  0.020  1.090
 B93  C1   H1A   single    0.970  0.020  1.090
 B93  C1   H1B   single    0.970  0.020  1.090
 B93  O3   C2    double    1.208  0.020  1.208
 B93  C2   C4    single    1.522  0.020  1.522
 B93  C5   C4    single    1.525  0.020  1.525
 B93  C4   N9    single    1.439  0.020  1.439
 B93  C4   H4    single    0.970  0.020  1.090
 B93  C5   C6    single    1.546  0.020  1.546
 B93  C5   H5    single    0.970  0.020  1.090
 B93  C5   H5A   single    0.970  0.020  1.090
 B93  O8   C6    deloc     1.244  0.020  1.244
 B93  C6   O7    deloc     1.245  0.020  1.245
 B93  N9   C10   single    1.336  0.020  1.336
 B93  N9   HN9   single    0.860  0.020  1.020
 B93  C10  O11   double    1.219  0.020  1.219
 B93  C10  C12   single    1.537  0.020  1.537
 B93  C13  C12   single    1.503  0.020  1.503
 B93  C12  N24   single    1.441  0.020  1.441
 B93  C12  H12   single    0.970  0.020  1.090
 B93  C13  C14   double    1.330  0.020  1.330
 B93  C13  H13   single    0.930  0.020  1.080
 B93  C15  C14   single    1.498  0.020  1.498
 B93  C14  C22   single    1.501  0.020  1.501
 B93  C16  C15   single    1.533  0.020  1.533
 B93  C15  H15   single    0.970  0.020  1.090
 B93  C15  H15A  single    0.970  0.020  1.090
 B93  C17  C16   single    1.529  0.020  1.529
 B93  C21  C16   single    1.528  0.020  1.528
 B93  C16  H16   single    0.970  0.020  1.090
 B93  C18  C17   single    1.525  0.020  1.525
 B93  C17  H17   single    0.970  0.020  1.090
 B93  C17  H17A  single    0.970  0.020  1.090
 B93  C19  C18   single    1.525  0.020  1.525
 B93  C18  H18   single    0.970  0.020  1.090
 B93  C18  H18A  single    0.970  0.020  1.090
 B93  C19  C20   single    1.525  0.020  1.525
 B93  C19  H19   single    0.970  0.020  1.090
 B93  C19  H19A  single    0.970  0.020  1.090
 B93  C20  C21   single    1.526  0.020  1.526
 B93  C20  H20   single    0.970  0.020  1.090
 B93  C20  H20A  single    0.970  0.020  1.090
 B93  C21  H21   single    0.970  0.020  1.090
 B93  C21  H21A  single    0.970  0.020  1.090
 B93  N23  C22   single    1.440  0.020  1.440
 B93  C22  H22   single    0.970  0.020  1.090
 B93  C22  H22A  single    0.970  0.020  1.090
 B93  N24  N23   single    1.391  0.020  1.391
 B93  N23  C42   single    1.356  0.020  1.356
 B93  N24  C25   single    1.374  0.020  1.374
 B93  O26  C25   double    1.210  0.020  1.210
 B93  C25  N27   single    1.374  0.020  1.374
 B93  N27  C42   single    1.382  0.020  1.382
 B93  N27  C28   single    1.444  0.020  1.444
 B93  C28  C29   single    1.529  0.020  1.529
 B93  C28  H28   single    0.970  0.020  1.090
 B93  C28  H28A  single    0.970  0.020  1.090
 B93  N30  C29   single    1.442  0.020  1.442
 B93  C29  H29   single    0.970  0.020  1.090
 B93  C29  H29A  single    0.970  0.020  1.090
 B93  N30  C31   single    1.347  0.020  1.347
 B93  N30  HN30  single    0.860  0.020  1.020
 B93  C33  C31   single    1.493  0.020  1.493
 B93  C31  O32   double    1.224  0.020  1.224
 B93  C34  C33   aromatic  1.409  0.020  1.409
 B93  C33  C41   aromatic  1.388  0.020  1.388
 B93  C35  C34   aromatic  1.381  0.020  1.381
 B93  C34  H34   single    0.930  0.020  1.080
 B93  C35  C36   aromatic  1.390  0.020  1.390
 B93  C35  H35   single    0.930  0.020  1.080
 B93  C36  N37   aromatic  1.365  0.020  1.365
 B93  C36  C40   aromatic  1.406  0.020  1.406
 B93  N37  C38   aromatic  1.356  0.020  1.356
 B93  C38  N39   aromatic  1.302  0.020  1.302
 B93  C38  H38   single    0.930  0.020  1.080
 B93  C40  N39   aromatic  1.376  0.020  1.376
 B93  C40  C41   aromatic  1.390  0.020  1.390
 B93  C41  H41   single    0.930  0.020  1.080
 B93  C42  O43   double    1.213  0.020  1.213
 B93  N37  HN37  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
 B93  H1B   C1   H1A  107.63  3.000
 B93  H1B   C1   H1   109.47  3.000
 B93  H1A   C1   H1   107.36  3.000
 B93  H1B   C1   C2   110.52  3.000
 B93  H1A   C1   C2   109.25  3.000
 B93  H1    C1   C2   112.45  3.000
 B93  C4    C2   O3   121.84  3.000
 B93  C4    C2   C1   115.92  3.000
 B93  O3    C2   C1   122.23  3.000
 B93  H4    C4   N9   109.37  3.000
 B93  H4    C4   C5   107.81  3.000
 B93  N9    C4   C5   109.72  3.000
 B93  H4    C4   C2   107.85  3.000
 B93  N9    C4   C2   111.14  3.000
 B93  C5    C4   C2   110.87  3.000
 B93  H5A   C5   H5   106.20  3.000
 B93  H5A   C5   C6   107.36  3.000
 B93  H5    C5   C6   110.83  3.000
 B93  H5A   C5   C4   109.11  3.000
 B93  H5    C5   C4   109.94  3.000
 B93  C6    C5   C4   113.12  3.000
 B93  O8    C6   O7   127.30  3.000
 B93  O7    C6   C5   116.14  3.000
 B93  O8    C6   C5   116.52  3.000
 B93  HN9   N9   C10  118.64  3.000
 B93  HN9   N9   C4   117.56  3.000
 B93  C10   N9   C4   122.72  3.000
 B93  C12   C10  O11  121.20  3.000
 B93  C12   C10  N9   114.28  3.000
 B93  O11   C10  N9   124.51  3.000
 B93  H12   C12  N24  108.02  3.000
 B93  H12   C12  C13  109.20  3.000
 B93  N24   C12  C13  109.43  3.000
 B93  H12   C12  C10  109.79  3.000
 B93  N24   C12  C10  110.89  3.000
 B93  C13   C12  C10  109.49  3.000
 B93  H13   C13  C14  119.89  3.000
 B93  H13   C13  C12  115.87  3.000
 B93  C14   C13  C12  124.24  3.000
 B93  C22   C14  C15  116.40  3.000
 B93  C22   C14  C13  121.17  3.000
 B93  C15   C14  C13  122.43  3.000
 B93  H15A  C15  H15  106.55  3.000
 B93  H15A  C15  C16  108.88  3.000
 B93  H15   C15  C16  108.53  3.000
 B93  H15A  C15  C14  109.12  3.000
 B93  H15   C15  C14  108.67  3.000
 B93  C16   C15  C14  114.78  3.000
 B93  H16   C16  C21  108.10  3.000
 B93  H16   C16  C17  107.56  3.000
 B93  C21   C16  C17  110.29  3.000
 B93  H16   C16  C15  109.01  3.000
 B93  C21   C16  C15  111.95  3.000
 B93  C17   C16  C15  109.80  3.000
 B93  H17A  C17  H17  106.55  3.000
 B93  H17A  C17  C18  109.19  3.000
 B93  H17   C17  C18  110.28  3.000
 B93  H17A  C17  C16  108.64  3.000
 B93  H17   C17  C16  109.85  3.000
 B93  C18   C17  C16  112.16  3.000
 B93  H18A  C18  H18  106.52  3.000
 B93  H18A  C18  C19  110.53  3.000
 B93  H18   C18  C19  109.24  3.000
 B93  H18A  C18  C17  109.98  3.000
 B93  H18   C18  C17  109.34  3.000
 B93  C19   C18  C17  111.11  3.000
 B93  H19A  C19  H19  106.60  3.000
 B93  H19A  C19  C20  109.29  3.000
 B93  H19   C19  C20  110.31  3.000
 B93  H19A  C19  C18  109.29  3.000
 B93  H19   C19  C18  110.41  3.000
 B93  C20   C19  C18  110.84  3.000
 B93  H20A  C20  H20  106.52  3.000
 B93  H20A  C20  C21  110.06  3.000
 B93  H20   C20  C21  109.06  3.000
 B93  H20A  C20  C19  110.43  3.000
 B93  H20   C20  C19  109.13  3.000
 B93  C21   C20  C19  111.51  3.000
 B93  H21A  C21  H21  106.24  3.000
 B93  H21A  C21  C20  109.88  3.000
 B93  H21   C21  C20  109.57  3.000
 B93  H21A  C21  C16  110.49  3.000
 B93  H21   C21  C16  108.75  3.000
 B93  C20   C21  C16  111.75  3.000
 B93  H22A  C22  H22  107.51  3.000
 B93  H22A  C22  N23  111.09  3.000
 B93  H22   C22  N23  107.96  3.000
 B93  H22A  C22  C14  110.61  3.000
 B93  H22   C22  C14  110.27  3.000
 B93  N23   C22  C14  109.34  3.000
 B93  C42   N23  N24  109.28  3.000
 B93  C42   N23  C22  125.87  3.000
 B93  N24   N23  C22  116.36  3.000
 B93  C25   N24  N23  107.56  3.000
 B93  C25   N24  C12  120.64  3.000
 B93  N23   N24  C12  114.99  3.000
 B93  N27   C25  O26  127.80  3.000
 B93  N27   C25  N24  105.74  3.000
 B93  O26   C25  N24  126.46  3.000
 B93  C42   N27  C28  124.48  3.000
 B93  C28   N27  C25  124.22  3.000
 B93  C42   N27  C25  110.77  3.000
 B93  H28A  C28  H28  107.78  3.000
 B93  H28A  C28  C29  110.46  3.000
 B93  H28   C28  C29  110.67  3.000
 B93  H28A  C28  N27  108.20  3.000
 B93  H28   C28  N27  108.50  3.000
 B93  C29   C28  N27  111.12  3.000
 B93  H29A  C29  H29  107.60  3.000
 B93  H29A  C29  N30  107.96  3.000
 B93  H29   C29  N30  109.94  3.000
 B93  H29A  C29  C28  109.90  3.000
 B93  H29   C29  C28  109.72  3.000
 B93  N30   C29  C28  111.61  3.000
 B93  HN30  N30  C31  119.96  3.000
 B93  HN30  N30  C29  117.49  3.000
 B93  C31   N30  C29  122.50  3.000
 B93  C33   C31  O32  121.33  3.000
 B93  O32   C31  N30  122.14  3.000
 B93  C33   C31  N30  116.53  3.000
 B93  C41   C33  C34  120.49  3.000
 B93  C41   C33  C31  117.38  3.000
 B93  C34   C33  C31  122.12  3.000
 B93  H34   C34  C35  117.83  3.000
 B93  H34   C34  C33  120.22  3.000
 B93  C35   C34  C33  121.93  3.000
 B93  H35   C35  C36  122.11  3.000
 B93  H35   C35  C34  121.05  3.000
 B93  C36   C35  C34  116.84  3.000
 B93  C40   C36  N37  104.65  3.000
 B93  C40   C36  C35  122.27  3.000
 B93  N37   C36  C35  133.08  3.000
 B93  HN37  N37  C38  125.81  3.000
 B93  HN37  N37  C36  127.09  3.000
 B93  C38   N37  C36  107.09  3.000
 B93  H38   C38  N39  125.26  3.000
 B93  H38   C38  N37  121.20  3.000
 B93  N39   C38  N37  113.53  3.000
 B93  C40   N39  C38  104.67  3.000
 B93  C41   C40  N39  129.93  3.000
 B93  C41   C40  C36  120.02  3.000
 B93  N39   C40  C36  110.05  3.000
 B93  H41   C41  C40  120.56  3.000
 B93  H41   C41  C33  121.01  3.000
 B93  C40   C41  C33  118.43  3.000
 B93  O43   C42  N27  127.03  3.000
 B93  O43   C42  N23  127.51  3.000
 B93  N27   C42  N23  105.46  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
 B93  CONST_01  C36   C35  C34  C33     0.00   0.0  0
 B93  CONST_02  C36   C40  C41  C33     0.00   0.0  0
 B93  CONST_03  N39   C40  C41  C33   180.00   0.0  0
 B93  CONST_04  C40   C41  C33  C34     0.00   0.0  0
 B93  CONST_05  N37   C36  C35  C34   180.00   0.0  0
 B93  CONST_06  C40   C36  C35  C34     0.00   0.0  0
 B93  CONST_07  C41   C33  C34  C35     0.00   0.0  0
 B93  CONST_08  C38   N37  C36  C35   180.00   0.0  0
 B93  CONST_09  N39   C40  C36  C35   180.00   0.0  0
 B93  CONST_10  C41   C40  C36  C35     0.00   0.0  0
 B93  CONST_11  N39   C38  N37  C36     0.00   0.0  0
 B93  CONST_12  C38   N39  C40  C36     0.00   0.0  0
 B93  CONST_13  N39   C40  C36  N37     0.00   0.0  0
 B93  CONST_14  C41   C40  C36  N37   180.00   0.0  0
 B93  CONST_15  C40   N39  C38  N37     0.00   0.0  0
 B93  CONST_16  C40   C36  N37  C38     0.00   0.0  0
 B93  CONST_17  C41   C40  N39  C38   180.00   0.0  0
 B93  CONST_22  N27   C25  N24  N23     0.00   0.0  0
 B93  CONST_23  C25   N27  C42  N23     0.00   0.0  0
 B93  CONST_24  N27   C42  N23  N24     0.00   0.0  0
 B93  CONST_25  C42   N27  C25  N24     0.00   0.0  0
 B93  CONST_26  C42   N23  N24  C25     0.00   0.0  0
 B93  CONST_27  C35   C34  C33  C31   180.00   0.0  0
 B93  CONST_28  C40   C41  C33  C31   180.00   0.0  0
 B93  CONST_31  O26   C25  N24  N23   180.00   0.0  0
 B93  CONST_32  C28   N27  C42  N23   180.00   0.0  0
 B93  CONST_33  O43   C42  N23  N24   180.00   0.0  0
 B93  CONST_34  C28   N27  C25  N24   180.00   0.0  0
 B93  CONST_35  O43   C42  N27  C25   180.00   0.0  0
 B93  CONST_36  C42   N27  C25  O26   180.00   0.0  0
 B93  CONST_37  H35   C35  C34  C33   180.00   0.0  0
 B93  CONST_38  H41   C41  C33  C34   180.00   0.0  0
 B93  CONST_39  HN37  N37  C36  C35     0.00   0.0  0
 B93  CONST_40  H34   C34  C35  C36   180.00   0.0  0
 B93  CONST_41  H38   C38  N37  C36   180.00   0.0  0
 B93  CONST_42  C28   N27  C25  O26     0.00   0.0  0
 B93  CONST_43  O43   C42  N27  C28     0.00   0.0  0
 B93  CONST_44  C12   C10  N9   C4    180.00   0.0  0
 B93  CONST_45  C33   C31  N30  C29   180.00   0.0  0
 B93  CONST_46  HN9   N9   C10  C12     0.00   0.0  0
 B93  CONST_47  HN30  N30  C31  C33     0.00   0.0  0
 B93  CONST_48  O11   C10  N9   C4      0.00   0.0  0
 B93  CONST_49  O32   C31  N30  C29     0.00   0.0  0
 B93  Var_01    C22   C14  C13  C12     0.32  30.0  1
 B93  Var_02    N23   C22  C14  C13    14.75  30.0  1
 B93  Var_03    N24   N23  C22  C14   -44.74  30.0  1
 B93  Var_04    C19   C18  C17  C16   -55.68  30.0  1
 B93  Var_05    C19   C20  C21  C16    55.69  30.0  1
 B93  Var_06    C20   C19  C18  C17    55.29  30.0  1
 B93  Var_07    C21   C20  C19  C18   -55.51  30.0  1
 B93  Var_08    C16   C15  C14  C13   119.30  30.0  2
 B93  Var_09    C29   C28  N27  C25    86.17  30.0  3
 B93  Var_10    C34   C33  C31  N30    26.81  30.0  2
 B93  Var_11    N30   C29  C28  N27  -179.19  30.0  3
 B93  Var_12    O8    C6   C5   C4    -36.56  30.0  3
 B93  Var_13    C31   N30  C29  C28    83.74  30.0  2
 B93  Var_14    H1    C1   C2   O3    155.06  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
 B93  chir_01  C4   C2   C5   N9   positiv
 B93  chir_02  C12  N24  C10  C13  positiv
 B93  chir_03  C16  C15  C17  C21  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
 B93  plan-1  C5    0.020
 B93  plan-1  C6    0.020
 B93  plan-1  O7    0.020
 B93  plan-1  O8    0.020
 B93  plan-2  C31   0.020
 B93  plan-2  C33   0.020
 B93  plan-2  C34   0.020
 B93  plan-2  C35   0.020
 B93  plan-2  C36   0.020
 B93  plan-2  N37   0.020
 B93  plan-2  C38   0.020
 B93  plan-2  N39   0.020
 B93  plan-2  C40   0.020
 B93  plan-2  C41   0.020
 B93  plan-2  H34   0.020
 B93  plan-2  H35   0.020
 B93  plan-2  H38   0.020
 B93  plan-2  H41   0.020
 B93  plan-2  HN37  0.020
 B93  plan-3  C29   0.020
 B93  plan-3  N30   0.020
 B93  plan-3  C31   0.020
 B93  plan-3  O32   0.020
 B93  plan-3  C33   0.020
 B93  plan-3  HN30  0.020
 B93  plan-4  C1    0.020
 B93  plan-4  C2    0.020
 B93  plan-4  O3    0.020
 B93  plan-4  C4    0.020
 B93  plan-5  C4    0.020
 B93  plan-5  N9    0.020
 B93  plan-5  C10   0.020
 B93  plan-5  O11   0.020
 B93  plan-5  C12   0.020
 B93  plan-5  HN9   0.020
 B93  plan-6  C12   0.020
 B93  plan-6  C22   0.020
 B93  plan-6  N23   0.020
 B93  plan-6  N24   0.020
 B93  plan-6  C25   0.020
 B93  plan-6  O26   0.020
 B93  plan-6  N27   0.020
 B93  plan-6  C28   0.020
 B93  plan-6  C42   0.020
 B93  plan-6  O43   0.020

