# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 10:54:10 2020
#   Inital geometry file: a 218 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C
#
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
 95A  95A  'None                     '  peptide  87  49  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_95A
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
 95A  C42   C  C     0   0.468   0.3662  -1.7283   3.0702
 95A  C44   C  C     0   0.349  -0.6424  -2.8429   2.7200
 95A  C46   C  CH1   0  -0.385  -1.8615  -2.9553   3.5869
 95A  C48   C  CH3   0  -0.671  -2.8492  -1.8625   3.1443
 95A  C47   C  CH2   0  -0.455  -2.4715  -4.3551   3.5224
 95A  C49   C  CH3   0  -0.693  -3.6179  -4.5418   4.5072
 95A  O45   O  O     0  -0.303  -0.4279  -3.5331   1.7523
 95A  O43   O  O     0  -0.441   0.1855  -0.9777   4.0167
 95A  N41   N  NH1   0  -0.690   1.3957  -1.6751   2.2268
 95A  C15   C  CH1   0  -0.214   2.4887  -0.7256   2.2843
 95A  C16   C  C     0   0.596   2.0956   0.6298   1.6553
 95A  O17   O  O     0  -0.346   2.7005   1.1218   0.7208
 95A  C14   C  CH2   0  -0.509   3.7614  -1.3416   1.6704
 95A  C60   C  CR6   0   0.112   3.5284  -2.2542   0.4895
 95A  C61   C  CR16  0  -0.622   2.8514  -1.8287  -0.6483
 95A  C59   C  CR16  0  -0.300   3.9127  -3.5926   0.5349
 95A  C56   C  CR6   0   0.168   2.4999  -2.6918  -1.6841
 95A  C58   C  CR16  0  -0.291   3.6338  -4.4604  -0.5104
 95A  C57   C  CR6   0   0.261   2.9103  -4.0254  -1.6176
 95A  O13   O  OH1   0  -0.706   2.5576  -4.8447  -2.6240
 95A  N18   N  NH1   0  -0.704   1.0539   1.2408   2.2500
 95A  C19   C  CH1   0  -0.148   0.6694   2.6093   1.9680
 95A  C24   C  C     0   0.629   0.2723   2.8269   0.5042
 95A  O25   O  O     0  -0.563   0.8781   3.6134  -0.2112
 95A  C20   C  CH2   0  -0.658   1.7261   3.6189   2.3958
 95A  C21   C  C     0   0.533   1.2042   5.0375   2.3135
 95A  O22   O  O     0  -0.416   0.0135   5.2938   2.4362
 95A  N23   N  NH2   0  -0.839   2.1368   5.9796   2.1478
 95A  C50   C  CR56  0  -0.053  -0.3305  -0.7596  -3.2091
 95A  C51   C  CR16  0  -0.326  -0.0499  -0.7580  -4.5562
 95A  C52   C  CR16  0  -0.277   1.0496  -1.4937  -5.0057
 95A  C53   C  CR16  0  -0.192   1.8751  -2.1591  -4.1091
 95A  C54   C  CR6   0   0.040   1.6116  -2.1556  -2.7359
 95A  C55   C  CR56  0   0.388   0.4620  -1.4930  -2.3372
 95A  N31   N  NR15  0  -0.676  -0.0623  -1.4194  -1.0485
 95A  C32   C  CR5   0   0.604  -1.1867  -0.6650  -1.0051
 95A  O33   O  O     0  -0.417  -1.9514  -0.5745  -0.0728
 95A  N26   N  NH1   0  -0.646  -0.8076   2.1462   0.0942
 95A  C27   C  CH1   0  -0.269  -1.4201   2.3845  -1.1864
 95A  C35   C  C     0   0.588  -2.9423   2.4063  -1.0432
 95A  O37   O  O     0  -0.406  -3.4942   2.2148   0.0223
 95A  C28   C  CH1   0   0.022  -0.8468   1.4954  -2.3240
 95A  O34   O  OH1   0  -0.667   0.5473   1.4862  -2.2500
 95A  C29   C  CR5   0   0.020  -1.3252   0.0204  -2.3853
 95A  O30   O  OH1   0  -0.623  -2.6355   0.0384  -2.8373
 95A  C40   C  CH3   0  -0.712  -5.0115   2.7730  -4.7989
 95A  C39   C  C1    0  -0.340  -5.6334   2.8733  -3.4396
 95A  C38   C  C1    0  -0.040  -4.9818   2.8373  -2.2772
 95A  N36   N  NH1   0  -0.692  -3.5961   2.7530  -2.1729
 95A  H46   H  HCH1  0   0.269  -1.5651  -2.7371   4.6172
 95A  H481  H  HCH3  0   0.264  -3.6916  -1.8271   3.8329
 95A  H482  H  HCH3  0   0.237  -2.3944  -0.8734   3.1356
 95A  H483  H  HCH3  0   0.218  -3.2276  -2.0654   2.1428
 95A  H471  H  HCH2  0   0.258  -2.8205  -4.5589   2.5073
 95A  H472  H  HCH2  0   0.241  -1.6954  -5.0947   3.7356
 95A  H491  H  HCH3  0   0.232  -3.3046  -4.3139   5.5278
 95A  H492  H  HCH3  0   0.209  -4.4700  -3.9040   4.2707
 95A  H493  H  HCH3  0   0.251  -3.9725  -5.5726   4.4935
 95A  H41   H  HNH1  0   0.437   1.4559  -2.4007   1.5265
 95A  H15   H  HCH1  0   0.325   2.6998  -0.5173   3.3379
 95A  H141  H  HCH2  0   0.294   4.4448  -0.5317   1.4128
 95A  H142  H  HCH2  0   0.294   4.2519  -1.9183   2.4553
 95A  H61   H  HCR6  0   0.306   2.5521  -0.7923  -0.7376
 95A  H59   H  HCR6  0   0.271   4.4336  -3.9757   1.4042
 95A  H58   H  HCR6  0   0.282   3.9501  -5.4953  -0.4442
 95A  H13   H  HOH1  0   0.470   2.8737  -5.7397  -2.4572
 95A  H18   H  HNH1  0   0.406   0.6688   0.8266   3.0874
 95A  H19   H  HCH1  0   0.305  -0.2289   2.7857   2.5627
 95A  H201  H  HCH2  0   0.282   1.9814   3.4206   3.4410
 95A  H202  H  HCH2  0   0.261   2.6407   3.5052   1.8157
 95A  H231  H  HNH2  0   0.384   3.1084   5.7532   2.0273
 95A  H232  H  HNH2  0   0.390   1.8813   6.9532   2.1219
 95A  H51   H  HCR6  0   0.283  -0.6583  -0.1943  -5.2527
 95A  H52   H  HCR6  0   0.259   1.2827  -1.5200  -6.0618
 95A  H53   H  HCR6  0   0.202   2.7553  -2.6700  -4.4773
 95A  H31   H  HNR5  0   0.345   0.1692  -2.0741  -0.3177
 95A  H26   H  HNH1  0   0.381  -1.3050   1.5614   0.7492
 95A  H27   H  HCH1  0   0.343  -1.1504   3.4052  -1.4858
 95A  H28   H  HCH1  0   0.308  -1.1871   1.9354  -3.2748
 95A  H34   H  HOH1  0   0.455   0.8599   2.3442  -1.9343
 95A  H30   H  HOH1  0   0.464  -2.9241  -0.8663  -3.0051
 95A  H401  H  HCH3  0   0.194  -4.0978   2.1755  -4.8000
 95A  H402  H  HCH3  0   0.240  -5.7021   2.3049  -5.5000
 95A  H403  H  HCH3  0   0.234  -4.7626   3.7553  -5.2084
 95A  H36   H  HNH1  0   0.374  -3.0609   2.8444  -3.0226
 95A  H391  H  H     0   0.239  -6.7084   2.9911  -3.3873
 95A  H381  H  H     0   0.303  -5.5097   2.8948  -1.3357

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
 95A  C42  C44   single    1.543  0.020  1.543
 95A  C42  O43   double    1.221  0.020  1.221
 95A  C44  C46   single    1.500  0.020  1.500
 95A  C44  O45   double    1.208  0.020  1.208
 95A  C46  C48   single    1.538  0.020  1.538
 95A  C46  C47   single    1.528  0.020  1.528
 95A  C46  H46   single    0.970  0.020  1.090
 95A  C48  H481  single    0.970  0.020  1.090
 95A  C48  H482  single    0.970  0.020  1.090
 95A  C48  H483  single    0.970  0.020  1.090
 95A  C47  C49   single    1.523  0.020  1.523
 95A  C47  H471  single    0.970  0.020  1.090
 95A  C47  H472  single    0.970  0.020  1.090
 95A  C49  H491  single    0.970  0.020  1.090
 95A  C49  H492  single    0.970  0.020  1.090
 95A  C49  H493  single    0.970  0.020  1.090
 95A  N41  C42   single    1.332  0.020  1.332
 95A  N41  H41   single    0.860  0.020  1.020
 95A  C15  N41   single    1.449  0.020  1.449
 95A  C15  C16   single    1.545  0.020  1.545
 95A  C15  H15   single    0.970  0.020  1.090
 95A  C16  N18   single    1.346  0.020  1.346
 95A  C16  O17   double    1.217  0.020  1.217
 95A  C14  C15   single    1.541  0.020  1.541
 95A  C14  H141  single    0.970  0.020  1.090
 95A  C14  H142  single    0.970  0.020  1.090
 95A  C60  C61   aromatic  1.391  0.020  1.391
 95A  C60  C14   single    1.510  0.020  1.510
 95A  C61  H61   single    0.930  0.020  1.080
 95A  C59  C60   single    1.393  0.020  1.393
 95A  C59  H59   single    0.930  0.020  1.080
 95A  C56  C57   single    1.397  0.020  1.397
 95A  C56  C61   aromatic  1.393  0.020  1.393
 95A  C58  C59   aromatic  1.387  0.020  1.387
 95A  C58  H58   single    0.930  0.020  1.080
 95A  C57  O13   single    1.345  0.020  1.345
 95A  C57  C58   aromatic  1.392  0.020  1.392
 95A  O13  H13   single    0.850  0.020  0.980
 95A  N18  C19   single    1.449  0.020  1.449
 95A  N18  H18   single    0.860  0.020  1.020
 95A  C19  C24   single    1.532  0.020  1.532
 95A  C19  C20   single    1.523  0.020  1.523
 95A  C19  H19   single    0.970  0.020  1.090
 95A  C24  N26   single    1.341  0.020  1.341
 95A  C24  O25   double    1.224  0.020  1.224
 95A  C20  C21   single    1.514  0.020  1.514
 95A  C20  H201  single    0.970  0.020  1.090
 95A  C20  H202  single    0.970  0.020  1.090
 95A  C21  N23   single    1.336  0.020  1.336
 95A  C21  O22   double    1.224  0.020  1.224
 95A  N23  H231  single    0.860  0.020  1.020
 95A  N23  H232  single    0.860  0.020  1.020
 95A  C50  C51   single    1.376  0.020  1.376
 95A  C50  C55   aromatic  1.388  0.020  1.388
 95A  C50  C29   single    1.509  0.020  1.509
 95A  C51  C52   aromatic  1.397  0.020  1.397
 95A  C51  H51   single    0.930  0.020  1.080
 95A  C52  C53   aromatic  1.389  0.020  1.389
 95A  C52  H52   single    0.930  0.020  1.080
 95A  C53  C54   single    1.398  0.020  1.398
 95A  C53  H53   single    0.930  0.020  1.080
 95A  C54  C55   aromatic  1.385  0.020  1.385
 95A  C54  C56   aromatic  1.477  0.020  1.477
 95A  C55  N31   single    1.393  0.020  1.393
 95A  N31  C32   single    1.355  0.020  1.355
 95A  N31  H31   single    0.860  0.020  1.020
 95A  C32  O33   double    1.209  0.020  1.209
 95A  C32  C29   single    1.547  0.020  1.547
 95A  N26  C27   single    1.439  0.020  1.439
 95A  N26  H26   single    0.860  0.020  1.020
 95A  C27  C35   single    1.529  0.020  1.529
 95A  C27  C28   single    1.553  0.020  1.553
 95A  C27  H27   single    0.970  0.020  1.090
 95A  C35  O37   double    1.215  0.020  1.215
 95A  C35  N36   single    1.350  0.020  1.350
 95A  C28  O34   single    1.396  0.020  1.396
 95A  C28  C29   single    1.552  0.020  1.552
 95A  C28  H28   single    0.970  0.020  1.090
 95A  O34  H34   single    0.850  0.020  0.980
 95A  C29  O30   single    1.386  0.020  1.386
 95A  O30  H30   single    0.850  0.020  0.980
 95A  C40  H401  single    0.970  0.020  1.090
 95A  C40  H402  single    0.970  0.020  1.090
 95A  C40  H403  single    0.970  0.020  1.090
 95A  C39  C40   single    1.498  0.020  1.498
 95A  C38  C39   double    1.333  0.020  1.333
 95A  N36  C38   single    1.392  0.020  1.392
 95A  N36  H36   single    0.860  0.020  1.020
 95A  C39  H391  single    0.930  0.020  1.080
 95A  C38  H381  single    0.930  0.020  1.080

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
 95A  N41   C42  O43   125.49  3.000
 95A  N41   C42  C44   112.97  3.000
 95A  O43   C42  C44   121.53  3.000
 95A  O45   C44  C46   124.37  3.000
 95A  O45   C44  C42   118.58  3.000
 95A  C46   C44  C42   117.01  3.000
 95A  H46   C46  C47   109.30  3.000
 95A  H46   C46  C48   107.65  3.000
 95A  C47   C46  C48   112.48  3.000
 95A  H46   C46  C44   108.00  3.000
 95A  C47   C46  C44   111.63  3.000
 95A  C48   C46  C44   107.60  3.000
 95A  H483  C48  H482  107.88  3.000
 95A  H483  C48  H481  108.58  3.000
 95A  H482  C48  H481  107.39  3.000
 95A  H483  C48  C46   110.80  3.000
 95A  H482  C48  C46   112.30  3.000
 95A  H481  C48  C46   109.75  3.000
 95A  H472  C47  H471  106.37  3.000
 95A  H472  C47  C49   108.99  3.000
 95A  H471  C47  C49   109.72  3.000
 95A  H472  C47  C46   109.15  3.000
 95A  H471  C47  C46   109.73  3.000
 95A  C49   C47  C46   112.68  3.000
 95A  H493  C49  H492  107.23  3.000
 95A  H493  C49  H491  107.60  3.000
 95A  H492  C49  H491  107.75  3.000
 95A  H493  C49  C47   110.65  3.000
 95A  H492  C49  C47   112.11  3.000
 95A  H491  C49  C47   111.28  3.000
 95A  H41   N41  C15   116.95  3.000
 95A  C15   N41  C42   125.74  3.000
 95A  H41   N41  C42   117.15  3.000
 95A  H15   C15  C14   107.47  3.000
 95A  C14   C15  C16   113.49  3.000
 95A  H15   C15  C16   105.90  3.000
 95A  C14   C15  N41   110.19  3.000
 95A  H15   C15  N41   107.96  3.000
 95A  C16   C15  N41   111.52  3.000
 95A  N18   C16  O17   122.71  3.000
 95A  O17   C16  C15   122.73  3.000
 95A  N18   C16  C15   114.53  3.000
 95A  H142  C14  H141  106.31  3.000
 95A  H142  C14  C60   108.21  3.000
 95A  H141  C14  C60   111.14  3.000
 95A  C60   C14  C15   115.17  3.000
 95A  H142  C14  C15   107.22  3.000
 95A  H141  C14  C15   108.34  3.000
 95A  C59   C60  C61   117.05  3.000
 95A  C59   C60  C14   120.82  3.000
 95A  C61   C60  C14   122.00  3.000
 95A  H61   C61  C56   117.52  3.000
 95A  C56   C61  C60   122.79  3.000
 95A  H61   C61  C60   119.67  3.000
 95A  H59   C59  C58   118.70  3.000
 95A  C58   C59  C60   121.40  3.000
 95A  H59   C59  C60   119.90  3.000
 95A  C54   C56  C57   123.85  3.000
 95A  C54   C56  C61   117.14  3.000
 95A  C57   C56  C61   118.81  3.000
 95A  H58   C58  C57   119.89  3.000
 95A  C57   C58  C59   120.56  3.000
 95A  H58   C58  C59   119.51  3.000
 95A  O13   C57  C58   122.75  3.000
 95A  C58   C57  C56   119.26  3.000
 95A  O13   C57  C56   117.97  3.000
 95A  H13   O13  C57   110.51  3.000
 95A  H18   N18  C19   116.56  3.000
 95A  H18   N18  C16   118.36  3.000
 95A  C19   N18  C16   123.23  3.000
 95A  H19   C19  C20   108.11  3.000
 95A  H19   C19  C24   106.51  3.000
 95A  C20   C19  C24   110.74  3.000
 95A  H19   C19  N18   105.36  3.000
 95A  C20   C19  N18   112.78  3.000
 95A  C24   C19  N18   112.88  3.000
 95A  N26   C24  O25   123.11  3.000
 95A  O25   C24  C19   121.43  3.000
 95A  N26   C24  C19   115.40  3.000
 95A  H202  C20  H201  107.10  3.000
 95A  H202  C20  C21   111.00  3.000
 95A  H201  C20  C21   107.59  3.000
 95A  H202  C20  C19   111.34  3.000
 95A  H201  C20  C19   108.07  3.000
 95A  C21   C20  C19   111.51  3.000
 95A  N23   C21  O22   122.94  3.000
 95A  O22   C21  C20   121.74  3.000
 95A  N23   C21  C20   115.27  3.000
 95A  H232  N23  H231  117.40  3.000
 95A  H232  N23  C21   120.53  3.000
 95A  H231  N23  C21   122.07  3.000
 95A  C29   C50  C55   107.85  3.000
 95A  C29   C50  C51   131.94  3.000
 95A  C55   C50  C51   119.95  3.000
 95A  H51   C51  C52   120.61  3.000
 95A  H51   C51  C50   121.04  3.000
 95A  C52   C51  C50   118.35  3.000
 95A  H52   C52  C53   119.38  3.000
 95A  H52   C52  C51   119.77  3.000
 95A  C53   C52  C51   120.83  3.000
 95A  H53   C53  C54   119.25  3.000
 95A  H53   C53  C52   119.34  3.000
 95A  C54   C53  C52   121.39  3.000
 95A  C55   C54  C53   116.12  3.000
 95A  C55   C54  C56   117.88  3.000
 95A  C53   C54  C56   125.80  3.000
 95A  N31   C55  C54   127.13  3.000
 95A  N31   C55  C50   109.78  3.000
 95A  C54   C55  C50   123.07  3.000
 95A  H31   N31  C32   121.94  3.000
 95A  H31   N31  C55   123.36  3.000
 95A  C32   N31  C55   111.80  3.000
 95A  C29   C32  O33   126.74  3.000
 95A  C29   C32  N31   107.00  3.000
 95A  O33   C32  N31   126.24  3.000
 95A  H26   N26  C27   117.63  3.000
 95A  H26   N26  C24   119.51  3.000
 95A  C27   N26  C24   122.06  3.000
 95A  H27   C27  C28   104.00  3.000
 95A  H27   C27  C35   104.89  3.000
 95A  C28   C27  C35   116.37  3.000
 95A  H27   C27  N26   106.98  3.000
 95A  C28   C27  N26   113.56  3.000
 95A  C35   C27  N26   110.04  3.000
 95A  N36   C35  O37   123.65  3.000
 95A  N36   C35  C27   114.03  3.000
 95A  O37   C35  C27   122.14  3.000
 95A  H28   C28  C29   104.49  3.000
 95A  H28   C28  O34   110.91  3.000
 95A  C29   C28  O34   107.68  3.000
 95A  H28   C28  C27   106.83  3.000
 95A  C29   C28  C27   117.34  3.000
 95A  O34   C28  C27   109.48  3.000
 95A  H34   O34  C28   109.55  3.000
 95A  O30   C29  C28   106.97  3.000
 95A  O30   C29  C32   112.41  3.000
 95A  C28   C29  C32   110.99  3.000
 95A  O30   C29  C50   116.87  3.000
 95A  C28   C29  C50   108.04  3.000
 95A  C32   C29  C50   101.48  3.000
 95A  H30   O30  C29   109.11  3.000
 95A  H403  C40  H402  106.82  3.000
 95A  H403  C40  H401  107.51  3.000
 95A  H402  C40  H401  107.13  3.000
 95A  H403  C40  C39   111.98  3.000
 95A  H402  C40  C39   110.45  3.000
 95A  H401  C40  C39   112.64  3.000
 95A  H391  C39  C38   116.50  3.000
 95A  H391  C39  C40   117.59  3.000
 95A  C38   C39  C40   125.91  3.000
 95A  H381  C38  N36   115.09  3.000
 95A  H381  C38  C39   121.29  3.000
 95A  N36   C38  C39   123.61  3.000
 95A  H36   N36  C38   117.36  3.000
 95A  H36   N36  C35   118.12  3.000
 95A  C38   N36  C35   124.06  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
 95A  CONST_01  C57   C56  C61  C60     0.00   0.0  0
 95A  CONST_02  C54   C56  C61  C60   180.00   0.0  0
 95A  CONST_03  C57   C58  C59  C60     0.00   0.0  0
 95A  CONST_04  C58   C59  C60  C61     0.00   0.0  0
 95A  CONST_05  C58   C57  C56  C61     0.00   0.0  0
 95A  CONST_08  C56   C61  C60  C59     0.00   0.0  0
 95A  CONST_09  C56   C57  C58  C59     0.00   0.0  0
 95A  CONST_10  C52   C53  C54  C56   180.00   0.0  0
 95A  CONST_11  C50   C55  C54  C56   180.00   0.0  0
 95A  CONST_12  C54   C56  C57  C58   180.00   0.0  0
 95A  CONST_15  C53   C52  C51  C50     0.00   0.0  0
 95A  CONST_16  C53   C54  C55  C50     0.00   0.0  0
 95A  CONST_17  C54   C55  C50  C51     0.00   0.0  0
 95A  CONST_18  C54   C53  C52  C51     0.00   0.0  0
 95A  CONST_19  C55   C50  C51  C52     0.00   0.0  0
 95A  CONST_20  C55   C54  C53  C52     0.00   0.0  0
 95A  CONST_21  C19   N18  C16  C15   180.00   0.0  0
 95A  CONST_22  C27   N26  C24  C19   180.00   0.0  0
 95A  CONST_23  C29   C32  N31  C55     0.00   0.0  0
 95A  CONST_24  O13   C57  C56  C61   180.00   0.0  0
 95A  CONST_25  O13   C57  C58  C59   180.00   0.0  0
 95A  CONST_26  C54   C56  C57  O13     0.00   0.0  0
 95A  CONST_27  C19   N18  C16  O17     0.00   0.0  0
 95A  CONST_28  C27   N26  C24  O25     0.00   0.0  0
 95A  CONST_29  O33   C32  N31  C55   180.00   0.0  0
 95A  CONST_30  H61   C61  C60  C14     0.00   0.0  0
 95A  CONST_31  H59   C59  C60  C14     0.00   0.0  0
 95A  CONST_32  H58   C58  C59  C60   180.00   0.0  0
 95A  CONST_33  H53   C53  C54  C56     0.00   0.0  0
 95A  CONST_34  H52   C52  C51  C50   180.00   0.0  0
 95A  CONST_35  H51   C51  C52  C53   180.00   0.0  0
 95A  CONST_36  H18   N18  C16  C15     0.00   0.0  0
 95A  CONST_37  H26   N26  C24  C19     0.00   0.0  0
 95A  CONST_38  H31   N31  C32  C29   180.00   0.0  0
 95A  CONST_39  C15   N41  C42  C44   180.00   0.0  0
 95A  CONST_40  C15   N41  C42  O43     0.00   0.0  0
 95A  CONST_41  C38   N36  C35  C27   180.00   0.0  0
 95A  CONST_42  H36   N36  C35  C27     0.00   0.0  0
 95A  CONST_43  C38   N36  C35  O37     0.00   0.0  0
 95A  CONST_44  H41   N41  C42  C44     0.00   0.0  0
 95A  CONST_45  H231  N23  C21  C20     0.00   0.0  0
 95A  CONST_46  H232  N23  C21  C20   180.00   0.0  0
 95A  Var_01    C61   C60  C14  C15    56.48  30.0  1
 95A  Var_02    N23   C21  C20  C19  -154.69  30.0  3
 95A  Var_03    N36   C38  C39  C40     2.72   0.0  2
 95A  Var_04    O43   C42  C44  C46     0.55  30.0  2
 95A  Var_05    C39   C38  N36  C35  -163.92  30.0  2
 95A  Var_06    H491  C49  C47  C46   -55.65  30.0  3
 95A  Var_07    H401  C40  C39  C38    29.79  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
 95A  chir_01  C46  C44  C48  C47  negativ
 95A  chir_02  C15  N41  C16  C14  positiv
 95A  chir_03  C19  N18  C24  C20  positiv
 95A  chir_04  C27  N26  C35  C28  positiv
 95A  chir_05  C28  O34  C27  C29  positiv
 95A  chir_06  C29  C50  C32  C28  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
 95A  plan-1  C56   0.020
 95A  plan-1  C50   0.020
 95A  plan-1  C51   0.020
 95A  plan-1  C52   0.020
 95A  plan-1  C53   0.020
 95A  plan-1  C54   0.020
 95A  plan-1  C55   0.020
 95A  plan-1  N31   0.020
 95A  plan-1  C32   0.020
 95A  plan-1  O33   0.020
 95A  plan-1  C29   0.020
 95A  plan-1  H51   0.020
 95A  plan-1  H52   0.020
 95A  plan-1  H53   0.020
 95A  plan-1  H31   0.020
 95A  plan-2  C14   0.020
 95A  plan-2  C60   0.020
 95A  plan-2  C61   0.020
 95A  plan-2  C59   0.020
 95A  plan-2  C56   0.020
 95A  plan-2  C58   0.020
 95A  plan-2  C57   0.020
 95A  plan-2  O13   0.020
 95A  plan-2  C54   0.020
 95A  plan-2  H61   0.020
 95A  plan-2  H59   0.020
 95A  plan-2  H58   0.020
 95A  plan-3  C40   0.020
 95A  plan-3  C39   0.020
 95A  plan-3  C38   0.020
 95A  plan-3  N36   0.020
 95A  plan-3  H391  0.020
 95A  plan-3  H381  0.020
 95A  plan-4  C42   0.020
 95A  plan-4  C44   0.020
 95A  plan-4  O43   0.020
 95A  plan-4  N41   0.020
 95A  plan-4  C15   0.020
 95A  plan-4  H41   0.020
 95A  plan-5  C15   0.020
 95A  plan-5  C16   0.020
 95A  plan-5  O17   0.020
 95A  plan-5  N18   0.020
 95A  plan-5  C19   0.020
 95A  plan-5  H18   0.020
 95A  plan-6  C19   0.020
 95A  plan-6  C24   0.020
 95A  plan-6  O25   0.020
 95A  plan-6  N26   0.020
 95A  plan-6  C27   0.020
 95A  plan-6  H26   0.020
 95A  plan-7  C20   0.020
 95A  plan-7  C21   0.020
 95A  plan-7  O22   0.020
 95A  plan-7  N23   0.020
 95A  plan-7  H231  0.020
 95A  plan-7  H232  0.020
 95A  plan-8  C27   0.020
 95A  plan-8  C35   0.020
 95A  plan-8  O37   0.020
 95A  plan-8  C38   0.020
 95A  plan-8  N36   0.020
 95A  plan-8  H36   0.020
 95A  plan-9  C42   0.020
 95A  plan-9  C44   0.020
 95A  plan-9  C46   0.020
 95A  plan-9  O45   0.020

