# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 04:33:48 2021
#   Inital geometry file: a 227 line input string
#   Ligand name: 3-[(5-{[(2S)-2-(acetylamino)-3-{4-[(carboxycarbonyl)(2-carboxyphenyl)amino]naphthalen-1-yl}propanoyl]amino}pentyl)oxy]naphthalene-2-carboxylic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)C(=O)NCCCCCOc4cc5ccccc5cc4C(O)=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
 515  515  '3-[(5-{[(2S)-2-(acetylamino)-3-{4-[(carboxycarbonyl)(2-carboxyphenyl)amino]naphthalen-1-yl}propanoyl]amino}pentyl)oxy]naphthalene-2-carboxylic acid (non-preferred name)'  ligand  90  53  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_515
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
 515  C1    C  CR66  0   0.147  34.3620  28.4923  20.9602
 515  C2    C  CR6   0   0.110  33.3983  28.7658  21.9636
 515  C3    C  CR16  0  -0.248  32.7517  29.9675  22.0110
 515  C4    C  CR16  0  -0.325  32.9990  30.9360  21.0253
 515  C5    C  CR6   0   0.106  33.8598  30.6978  19.9892
 515  C6    C  CR66  0   0.099  34.5932  29.4759  19.9612
 515  N4    N  NT    0  -0.600  33.0355  27.7544  22.9050
 515  C9    C  CH1   0  -0.143  33.2105  31.1933  17.5933
 515  N1    N  NH1   0  -0.653  32.9865  32.3207  16.7216
 515  C10   C  C     0   0.525  32.5304  32.1582  15.4626
 515  C11   C  C     0   0.551  31.9232  30.4400  17.9447
 515  N2    N  NH1   0  -0.621  30.8441  31.1998  18.1778
 515  C12   C  CH2   0  -0.272  29.5357  30.6447  18.4530
 515  C13   C  CH2   0  -0.465  28.7168  31.4985  19.4070
 515  C14   C  CH2   0  -0.203  27.2866  31.2116  22.2460
 515  C15   C  CH2   0  -0.438  29.3390  31.6616  20.7905
 515  O1    O  O2    0  -0.437  27.9269  30.1279  22.9029
 515  O4    O  O     0  -0.489  32.2265  31.0568  15.0295
 515  C23   C  CH3   0  -0.777  32.4354  33.4115  14.6340
 515  C8    C  C     0   0.486  33.1834  28.0126  24.2218
 515  O8    O  O     0  -0.481  31.9385  29.2244  18.0558
 515  C7    C  CH2   0  -0.581  33.9233  31.6919  18.8670
 515  O5    O  O     0  -0.468  32.6060  27.4415  25.1301
 515  C24   C  C     0   0.446  34.2576  29.0390  24.5668
 515  O6    O  O     0  -0.391  35.3931  28.9249  24.1990
 515  C25   C  CR6   0  -0.047  32.2277  25.4187  23.0043
 515  C26   C  CR6   0   0.298  32.1743  26.7105  22.4635
 515  C27   C  CR16  0  -0.263  31.2300  27.0076  21.4867
 515  C28   C  CR16  0  -0.243  30.3331  26.0450  21.0566
 515  C29   C  CR16  0  -0.239  30.3530  24.7760  21.6132
 515  C30   C  CR16  0  -0.269  31.2908  24.4763  22.5845
 515  O9    O  O     0  -0.425  32.9576  24.0952  24.8320
 515  O10   O  OH1   0  -0.590  34.4148  25.4834  23.8770
 515  C32   C  CR6   0   0.410  27.2156  29.0628  23.2731
 515  C33   C  CR16  0  -0.488  25.8580  28.9548  23.0755
 515  C34   C  CR66  0   0.163  25.1458  27.8038  23.4719
 515  C35   C  CR66  0   0.115  25.8417  26.7343  24.0837
 515  C36   C  CR16  0  -0.318  27.2281  26.8673  24.2885
 515  C37   C  CR6   0  -0.185  27.9247  27.9911  23.9116
 515  C38   C  C     0   0.550  29.3824  28.0752  24.1953
 515  O11   O  OH1   0  -0.626  29.8368  27.0030  24.8309
 515  O12   O  O     0  -0.428  30.0950  29.0064  23.9064
 515  C16   C  CR16  0  -0.325  35.0963  27.2868  20.9297
 515  C17   C  CR16  0  -0.258  36.0176  27.0559  19.9444
 515  C18   C  CR16  0  -0.244  36.2540  28.0258  18.9533
 515  C19   C  CR16  0  -0.345  35.5594  29.2050  18.9653
 515  C20   C  CH2   0  -0.459  28.3580  32.1997  21.8314
 515  O2    O  OH1   0  -0.568  33.7819  29.9622  25.3715
 515  C41   C  CR16  0  -0.322  23.7495  27.6825  23.2770
 515  C42   C  CR16  0  -0.248  23.0892  26.5511  23.6734
 515  C43   C  CR16  0  -0.268  23.7853  25.4840  24.2823
 515  C44   C  CR16  0  -0.302  25.1351  25.5753  24.4818
 515  H31   H  HCR6  0   0.294  31.9957  30.1509  22.7630
 515  H41   H  HCR6  0   0.258  32.4492  31.8673  21.0625
 515  H91   H  HCH1  0   0.274  33.8455  30.4613  17.0893
 515  H1    H  HNH1  0   0.411  33.2587  33.2394  17.0325
 515  H2    H  HNH1  0   0.392  30.9000  32.1841  17.9659
 515  H121  H  HCH2  0   0.242  28.9832  30.5108  17.5175
 515  H122  H  HCH2  0   0.239  29.6759  29.6532  18.8830
 515  H131  H  HCH2  0   0.229  28.5257  32.4824  18.9662
 515  H132  H  HCH2  0   0.236  27.7385  31.0167  19.4855
 515  H141  H  HCH2  0   0.223  26.7277  30.8523  21.3744
 515  H142  H  HCH2  0   0.239  26.5665  31.6888  22.9201
 515  H151  H  HCH2  0   0.234  29.7490  30.7063  21.1324
 515  H152  H  HCH2  0   0.231  30.1881  32.3452  20.7277
 515  H231  H  HCH3  0   0.267  31.4883  33.4250  14.0972
 515  H232  H  HCH3  0   0.253  32.5195  34.3248  15.2199
 515  H233  H  HCH3  0   0.272  33.2337  33.4095  13.8908
 515  H71   H  HCH2  0   0.278  33.4413  32.6133  19.2003
 515  H72   H  HCH2  0   0.284  34.9518  31.9531  18.6064
 515  H271  H  HCR6  0   0.283  31.1875  28.0014  21.0630
 515  H281  H  HCR6  0   0.271  29.6065  26.2955  20.2952
 515  H291  H  HCR6  0   0.269  29.6465  24.0232  21.2920
 515  H301  H  HCR6  0   0.275  31.3149  23.4839  23.0132
 515  H10   H  HOH1  0   0.491  35.0155  25.1424  24.5575
 515  H331  H  HCR6  0   0.282  25.3002  29.7562  22.6106
 515  H361  H  HCR6  0   0.270  27.7475  26.0470  24.7646
 515  H11   H  HOH1  0   0.491  30.8011  27.0939  24.9761
 515  H161  H  HCR6  0   0.265  34.9417  26.5475  21.7024
 515  H171  H  HCR6  0   0.262  36.5772  26.1298  19.9349
 515  H181  H  HCR6  0   0.263  36.9919  27.8419  18.1837
 515  H191  H  HCR6  0   0.254  35.7656  29.9466  18.2050
 515  H201  H  HCH2  0   0.232  27.8510  33.0866  21.4401
 515  H202  H  HCH2  0   0.241  28.8995  32.5274  22.7223
 515  H21   H  HOH1  0   0.499  34.4830  30.5783  25.6387
 515  H411  H  HCR6  0   0.256  23.2095  28.4972  22.8098
 515  H421  H  HCR6  0   0.261  22.0210  26.4697  23.5197
 515  H431  H  HCR6  0   0.259  23.2464  24.5982  24.5909
 515  H441  H  HCR6  0   0.259  25.6783  24.7626  24.9485
 515  C31   C  C     0   0.507  33.2152  24.9411  24.0127

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
 515  C1   C2    aromatic  1.418  0.020  1.418
 515  C1   C6    aromatic  1.421  0.020  1.421
 515  C1   C16   aromatic  1.412  0.020  1.412
 515  C2   C3    aromatic  1.365  0.020  1.365
 515  C2   N4    single    1.429  0.020  1.429
 515  C3   C4    aromatic  1.404  0.020  1.404
 515  C3   H31   single    0.930  0.020  1.080
 515  C4   C5    aromatic  1.368  0.020  1.368
 515  C4   H41   single    0.930  0.020  1.080
 515  C5   C6    aromatic  1.425  0.020  1.425
 515  C5   C7    single    1.501  0.020  1.501
 515  C6   C19   aromatic  1.414  0.020  1.414
 515  N4   C8    single    1.350  0.020  1.350
 515  N4   C26   single    1.423  0.020  1.423
 515  C9   N1    single    1.443  0.020  1.443
 515  C9   C11   single    1.532  0.020  1.532
 515  C9   C7    single    1.542  0.020  1.542
 515  C9   H91   single    0.970  0.020  1.090
 515  N1   C10   single    1.349  0.020  1.349
 515  N1   H1    single    0.860  0.020  1.020
 515  C10  O4    double    1.222  0.020  1.222
 515  C10  C23   single    1.505  0.020  1.505
 515  C11  N2    single    1.340  0.020  1.340
 515  C11  O8    double    1.221  0.020  1.221
 515  N2   C12   single    1.448  0.020  1.448
 515  N2   H2    single    0.860  0.020  1.020
 515  C12  C13   single    1.520  0.020  1.520
 515  C12  H121  single    0.970  0.020  1.090
 515  C12  H122  single    0.970  0.020  1.090
 515  C13  C15   single    1.526  0.020  1.526
 515  C13  H131  single    0.970  0.020  1.090
 515  C13  H132  single    0.970  0.020  1.090
 515  C14  O1    single    1.420  0.020  1.420
 515  C14  C20   single    1.515  0.020  1.515
 515  C14  H141  single    0.970  0.020  1.090
 515  C14  H142  single    0.970  0.020  1.090
 515  C15  C20   single    1.528  0.020  1.528
 515  C15  H151  single    0.970  0.020  1.090
 515  C15  H152  single    0.970  0.020  1.090
 515  O1   C32   single    1.333  0.020  1.333
 515  C23  H231  single    0.970  0.020  1.090
 515  C23  H232  single    0.970  0.020  1.090
 515  C23  H233  single    0.970  0.020  1.090
 515  C8   O5    double    1.218  0.020  1.218
 515  C8   C24   single    1.525  0.020  1.525
 515  C7   H71   single    0.970  0.020  1.090
 515  C7   H72   single    0.970  0.020  1.090
 515  C24  O6    double    1.199  0.020  1.199
 515  C24  O2    single    1.314  0.020  1.314
 515  C25  C26   aromatic  1.401  0.020  1.401
 515  C25  C30   aromatic  1.394  0.020  1.394
 515  C25  C31   single    1.490  0.020  1.490
 515  C26  C27   aromatic  1.391  0.020  1.391
 515  C27  C28   aromatic  1.384  0.020  1.384
 515  C27  H271  single    0.930  0.020  1.080
 515  C28  C29   aromatic  1.386  0.020  1.386
 515  C28  H281  single    0.930  0.020  1.080
 515  C29  C30   aromatic  1.383  0.020  1.383
 515  C29  H291  single    0.930  0.020  1.080
 515  C30  H301  single    0.930  0.020  1.080
 515  O9   C31   double    1.205  0.020  1.205
 515  O10  C31   single    1.323  0.020  1.323
 515  O10  H10   single    0.850  0.020  0.980
 515  C32  C33   aromatic  1.376  0.020  1.376
 515  C32  C37   aromatic  1.435  0.020  1.435
 515  C33  C34   aromatic  1.410  0.020  1.410
 515  C33  H331  single    0.930  0.020  1.080
 515  C34  C35   aromatic  1.415  0.020  1.415
 515  C34  C41   aromatic  1.415  0.020  1.415
 515  C35  C36   aromatic  1.408  0.020  1.408
 515  C35  C44   aromatic  1.415  0.020  1.415
 515  C36  C37   aromatic  1.375  0.020  1.375
 515  C36  H361  single    0.930  0.020  1.080
 515  C37  C38   single    1.487  0.020  1.487
 515  C38  O11   single    1.327  0.020  1.327
 515  C38  O12   double    1.208  0.020  1.208
 515  O11  H11   single    0.850  0.020  0.980
 515  C16  C17   aromatic  1.369  0.020  1.369
 515  C16  H161  single    0.930  0.020  1.080
 515  C17  C18   aromatic  1.407  0.020  1.407
 515  C17  H171  single    0.930  0.020  1.080
 515  C18  C19   aromatic  1.369  0.020  1.369
 515  C18  H181  single    0.930  0.020  1.080
 515  C19  H191  single    0.930  0.020  1.080
 515  C20  H201  single    0.970  0.020  1.090
 515  C20  H202  single    0.970  0.020  1.090
 515  O2   H21   single    0.850  0.020  0.980
 515  C41  C42   aromatic  1.369  0.020  1.369
 515  C41  H411  single    0.930  0.020  1.080
 515  C42  C43   aromatic  1.412  0.020  1.412
 515  C42  H421  single    0.930  0.020  1.080
 515  C43  C44   aromatic  1.367  0.020  1.367
 515  C43  H431  single    0.930  0.020  1.080
 515  C44  H441  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
 515  C16   C1   C6    119.42  3.000
 515  C16   C1   C2    122.24  3.000
 515  C6    C1   C2    118.34  3.000
 515  N4    C2   C3    118.68  3.000
 515  N4    C2   C1    120.16  3.000
 515  C3    C2   C1    121.08  3.000
 515  H31   C3   C4    119.61  3.000
 515  H31   C3   C2    120.28  3.000
 515  C4    C3   C2    119.96  3.000
 515  H41   C4   C5    119.72  3.000
 515  H41   C4   C3    118.69  3.000
 515  C5    C4   C3    121.50  3.000
 515  C7    C5   C6    122.11  3.000
 515  C7    C5   C4    118.53  3.000
 515  C6    C5   C4    119.21  3.000
 515  C19   C6   C5    121.99  3.000
 515  C19   C6   C1    118.28  3.000
 515  C5    C6   C1    119.73  3.000
 515  C26   N4   C8    120.60  3.000
 515  C26   N4   C2    117.93  3.000
 515  C8    N4   C2    118.66  3.000
 515  H91   C9   C7    109.21  3.000
 515  H91   C9   C11   105.35  3.000
 515  C7    C9   C11   110.96  3.000
 515  H91   C9   N1    109.58  3.000
 515  C7    C9   N1    108.55  3.000
 515  C11   C9   N1    113.10  3.000
 515  H1    N1   C10   119.29  3.000
 515  H1    N1   C9    118.96  3.000
 515  C10   N1   C9    121.49  3.000
 515  C23   C10  O4    122.66  3.000
 515  C23   C10  N1    115.77  3.000
 515  O4    C10  N1    121.57  3.000
 515  O8    C11  N2    123.98  3.000
 515  O8    C11  C9    119.98  3.000
 515  N2    C11  C9    115.95  3.000
 515  H2    N2   C12   117.66  3.000
 515  H2    N2   C11   118.18  3.000
 515  C12   N2   C11   122.91  3.000
 515  H122  C12  H121  106.91  3.000
 515  H122  C12  C13   109.44  3.000
 515  H121  C12  C13   109.46  3.000
 515  H122  C12  N2    107.92  3.000
 515  H121  C12  N2    109.91  3.000
 515  C13   C12  N2    113.01  3.000
 515  H132  C13  H131  105.59  3.000
 515  H132  C13  C15   110.30  3.000
 515  H131  C13  C15   109.89  3.000
 515  H132  C13  C12   106.24  3.000
 515  H131  C13  C12   110.25  3.000
 515  C15   C13  C12   114.18  3.000
 515  H142  C14  H141  107.27  3.000
 515  H142  C14  C20   110.43  3.000
 515  H141  C14  C20   110.90  3.000
 515  H142  C14  O1    110.13  3.000
 515  H141  C14  O1    110.35  3.000
 515  C20   C14  O1    107.78  3.000
 515  H152  C15  H151  105.85  3.000
 515  H152  C15  C20   108.54  3.000
 515  H151  C15  C20   109.58  3.000
 515  H152  C15  C13   109.38  3.000
 515  H151  C15  C13   110.05  3.000
 515  C20   C15  C13   113.17  3.000
 515  C32   O1   C14   119.84  3.000
 515  H233  C23  H232  108.17  3.000
 515  H233  C23  H231  107.50  3.000
 515  H232  C23  H231  108.80  3.000
 515  H233  C23  C10   109.11  3.000
 515  H232  C23  C10   113.42  3.000
 515  H231  C23  C10   109.67  3.000
 515  C24   C8   O5    118.72  3.000
 515  C24   C8   N4    115.24  3.000
 515  O5    C8   N4    125.85  3.000
 515  H72   C7   H71   106.65  3.000
 515  H72   C7   C9    108.38  3.000
 515  H71   C7   C9    108.72  3.000
 515  H72   C7   C5    112.11  3.000
 515  H71   C7   C5    108.18  3.000
 515  C9    C7   C5    112.57  3.000
 515  O2    C24  O6    126.70  3.000
 515  O2    C24  C8    110.88  3.000
 515  O6    C24  C8    122.25  3.000
 515  C31   C25  C30   115.64  3.000
 515  C31   C25  C26   125.58  3.000
 515  C30   C25  C26   118.78  3.000
 515  C27   C26  C25   119.59  3.000
 515  C27   C26  N4    118.16  3.000
 515  C25   C26  N4    122.22  3.000
 515  H271  C27  C28   119.46  3.000
 515  H271  C27  C26   119.89  3.000
 515  C28   C27  C26   120.64  3.000
 515  H281  C28  C29   120.29  3.000
 515  H281  C28  C27   119.53  3.000
 515  C29   C28  C27   120.17  3.000
 515  H291  C29  C30   120.06  3.000
 515  H291  C29  C28   120.58  3.000
 515  C30   C29  C28   119.36  3.000
 515  H301  C30  C29   119.50  3.000
 515  H301  C30  C25   119.09  3.000
 515  C29   C30  C25   121.39  3.000
 515  H10   O10  C31   110.21  3.000
 515  C37   C32  C33   119.52  3.000
 515  C37   C32  O1    117.17  3.000
 515  C33   C32  O1    123.31  3.000
 515  H331  C33  C34   117.72  3.000
 515  H331  C33  C32   120.82  3.000
 515  C34   C33  C32   121.46  3.000
 515  C41   C34  C35   118.69  3.000
 515  C41   C34  C33   121.97  3.000
 515  C35   C34  C33   119.34  3.000
 515  C44   C35  C36   121.90  3.000
 515  C44   C35  C34   119.68  3.000
 515  C36   C35  C34   118.41  3.000
 515  H361  C36  C37   119.83  3.000
 515  H361  C36  C35   117.74  3.000
 515  C37   C36  C35   122.44  3.000
 515  C38   C37  C36   119.38  3.000
 515  C38   C37  C32   121.79  3.000
 515  C36   C37  C32   118.82  3.000
 515  O12   C38  O11   122.39  3.000
 515  O12   C38  C37   125.19  3.000
 515  O11   C38  C37   112.42  3.000
 515  H11   O11  C38   109.47  3.000
 515  H161  C16  C17   119.72  3.000
 515  H161  C16  C1    119.62  3.000
 515  C17   C16  C1    120.65  3.000
 515  H171  C17  C18   119.80  3.000
 515  H171  C17  C16   119.92  3.000
 515  C18   C17  C16   120.27  3.000
 515  H181  C18  C19   119.93  3.000
 515  H181  C18  C17   119.90  3.000
 515  C19   C18  C17   120.17  3.000
 515  H191  C19  C18   119.18  3.000
 515  H191  C19  C6    119.60  3.000
 515  C18   C19  C6    121.21  3.000
 515  H202  C20  H201  106.15  3.000
 515  H202  C20  C15   110.05  3.000
 515  H201  C20  C15   109.84  3.000
 515  H202  C20  C14   108.83  3.000
 515  H201  C20  C14   107.39  3.000
 515  C15   C20  C14   114.25  3.000
 515  H21   O2   C24   110.67  3.000
 515  H411  C41  C42   120.41  3.000
 515  H411  C41  C34   119.13  3.000
 515  C42   C41  C34   120.46  3.000
 515  H421  C42  C43   119.40  3.000
 515  H421  C42  C41   119.81  3.000
 515  C43   C42  C41   120.78  3.000
 515  H431  C43  C44   120.31  3.000
 515  H431  C43  C42   119.75  3.000
 515  C44   C43  C42   119.94  3.000
 515  H441  C44  C43   120.51  3.000
 515  H441  C44  C35   119.04  3.000
 515  C43   C44  C35   120.45  3.000
 515  O10   C31  O9    123.43  3.000
 515  O10   C31  C25   113.58  3.000
 515  O9    C31  C25   122.90  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
 515  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 515  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 515  CONST_03  C18   C19  C6   C1      0.00   0.0  0
 515  CONST_04  C18   C17  C16  C1      0.00   0.0  0
 515  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 515  CONST_06  C19   C6   C1   C2    180.00   0.0  0
 515  CONST_07  C17   C16  C1   C2    180.00   0.0  0
 515  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 515  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 515  CONST_10  C16   C1   C2   C3    180.00   0.0  0
 515  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 515  CONST_12  C19   C6   C5   C4    180.00   0.0  0
 515  CONST_13  C16   C1   C6   C5    180.00   0.0  0
 515  CONST_14  C18   C19  C6   C5    180.00   0.0  0
 515  CONST_15  C17   C16  C1   C6      0.00   0.0  0
 515  CONST_16  C17   C18  C19  C6      0.00   0.0  0
 515  CONST_17  C28   C27  C26  C25     0.00   0.0  0
 515  CONST_18  C28   C29  C30  C25     0.00   0.0  0
 515  CONST_19  C29   C30  C25  C26     0.00   0.0  0
 515  CONST_20  C29   C28  C27  C26     0.00   0.0  0
 515  CONST_21  C30   C25  C26  C27     0.00   0.0  0
 515  CONST_22  C30   C29  C28  C27     0.00   0.0  0
 515  CONST_23  C35   C34  C33  C32     0.00   0.0  0
 515  CONST_24  C41   C34  C33  C32   180.00   0.0  0
 515  CONST_25  C35   C36  C37  C32     0.00   0.0  0
 515  CONST_26  C36   C37  C32  C33     0.00   0.0  0
 515  CONST_27  C36   C35  C34  C33     0.00   0.0  0
 515  CONST_28  C44   C35  C34  C33   180.00   0.0  0
 515  CONST_29  C42   C41  C34  C33   180.00   0.0  0
 515  CONST_30  C37   C32  C33  C34     0.00   0.0  0
 515  CONST_31  C37   C36  C35  C34     0.00   0.0  0
 515  CONST_32  C43   C44  C35  C34     0.00   0.0  0
 515  CONST_33  C43   C42  C41  C34     0.00   0.0  0
 515  CONST_34  C42   C41  C34  C35     0.00   0.0  0
 515  CONST_35  C42   C43  C44  C35     0.00   0.0  0
 515  CONST_36  C41   C34  C35  C36   180.00   0.0  0
 515  CONST_37  C43   C44  C35  C36   180.00   0.0  0
 515  CONST_38  C44   C35  C36  C37   180.00   0.0  0
 515  CONST_39  C19   C6   C1   C16     0.00   0.0  0
 515  CONST_40  C19   C18  C17  C16     0.00   0.0  0
 515  CONST_41  C44   C35  C34  C41     0.00   0.0  0
 515  CONST_42  C44   C43  C42  C41     0.00   0.0  0
 515  CONST_43  C7    C5   C6   C1    180.00   0.0  0
 515  CONST_44  C7    C5   C4   C3    180.00   0.0  0
 515  CONST_45  N4    C2   C3   C4    180.00   0.0  0
 515  CONST_46  N4    C2   C1   C6    180.00   0.0  0
 515  CONST_47  C16   C1   C2   N4      0.00   0.0  0
 515  CONST_48  C30   C25  C26  N4    180.00   0.0  0
 515  CONST_49  C28   C27  C26  N4    180.00   0.0  0
 515  CONST_50  C34   C33  C32  O1    180.00   0.0  0
 515  CONST_51  C36   C37  C32  O1    180.00   0.0  0
 515  CONST_52  C19   C6   C5   C7      0.00   0.0  0
 515  CONST_53  C31   C25  C26  C27   180.00   0.0  0
 515  CONST_54  C31   C25  C30  C29   180.00   0.0  0
 515  CONST_55  C38   C37  C32  C33   180.00   0.0  0
 515  CONST_56  C38   C37  C36  C35   180.00   0.0  0
 515  CONST_57  H31   C3   C2   C1    180.00   0.0  0
 515  CONST_58  H191  C19  C6   C1    180.00   0.0  0
 515  CONST_59  H171  C17  C16  C1    180.00   0.0  0
 515  CONST_60  H161  C16  C1   C2      0.00   0.0  0
 515  CONST_61  H41   C4   C3   C2    180.00   0.0  0
 515  CONST_62  H181  C18  C19  C6    180.00   0.0  0
 515  CONST_63  H271  C27  C26  C25   180.00   0.0  0
 515  CONST_64  H291  C29  C30  C25   180.00   0.0  0
 515  CONST_65  H301  C30  C25  C26   180.00   0.0  0
 515  CONST_66  H281  C28  C27  C26   180.00   0.0  0
 515  CONST_67  H361  C36  C37  C32   180.00   0.0  0
 515  CONST_68  H411  C41  C34  C33     0.00   0.0  0
 515  CONST_69  H441  C44  C35  C34   180.00   0.0  0
 515  CONST_70  H421  C42  C41  C34   180.00   0.0  0
 515  CONST_71  H331  C33  C34  C35   180.00   0.0  0
 515  CONST_72  H431  C43  C44  C35   180.00   0.0  0
 515  CONST_75  C26   N4   C8   O5      0.00   0.0  0
 515  CONST_76  C26   N4   C8   C24   180.00   0.0  0
 515  CONST_77  H10   O10  C31  C25   180.00   0.0  0
 515  CONST_78  H11   O11  C38  C37   180.00   0.0  0
 515  CONST_79  O4    C10  N1   C9      0.00   0.0  0
 515  CONST_80  C23   C10  N1   C9    180.00   0.0  0
 515  CONST_81  C12   N2   C11  C9    180.00   0.0  0
 515  CONST_82  O8    C11  N2   C12     0.00   0.0  0
 515  CONST_83  H2    N2   C11  C9      0.00   0.0  0
 515  CONST_84  H1    N1   C10  O4    180.00   0.0  0
 515  CONST_85  H21   O2   C24  C8    180.00   0.0  0
 515  Var_01    C26   N4   C2   C1    -75.97  30.0  2
 515  Var_02    C25   C26  N4   C2    150.02  30.0  2
 515  Var_03    C9    C7   C5   C4   -104.83  30.0  2
 515  Var_04    C33   C32  O1   C14    -1.28  30.0  2
 515  Var_05    O9    C31  C25  C26   148.93  30.0  2
 515  Var_06    O11   C38  C37  C32   177.79  30.0  2
 515  Var_07    C20   C14  O1   C32  -174.52  30.0  1
 515  Var_08    O6    C24  C8   N4    -54.78  30.0  2
 515  Var_09    C13   C12  N2   C11   147.15  30.0  3
 515  Var_10    C15   C13  C12  N2    -61.76  30.0  3
 515  Var_11    C20   C15  C13  C12  -165.00  30.0  3
 515  Var_12    C14   C20  C15  C13    71.10  30.0  3
 515  Var_13    O1    C14  C20  C15    64.88  30.0  2
 515  Var_14    H231  C23  C10  N1   -135.67  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
 515  chir_01  C9  N1  C11  C7  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
 515  plan-1  N4    0.020
 515  plan-1  C25   0.020
 515  plan-1  C26   0.020
 515  plan-1  C27   0.020
 515  plan-1  C28   0.020
 515  plan-1  C29   0.020
 515  plan-1  C30   0.020
 515  plan-1  H271  0.020
 515  plan-1  H281  0.020
 515  plan-1  H291  0.020
 515  plan-1  H301  0.020
 515  plan-1  C31   0.020
 515  plan-2  C8    0.020
 515  plan-2  C24   0.020
 515  plan-2  O6    0.020
 515  plan-2  O2    0.020
 515  plan-2  H21   0.020
 515  plan-3  C37   0.020
 515  plan-3  C38   0.020
 515  plan-3  O11   0.020
 515  plan-3  O12   0.020
 515  plan-3  H11   0.020
 515  plan-4  C25   0.020
 515  plan-4  O9    0.020
 515  plan-4  O10   0.020
 515  plan-4  H10   0.020
 515  plan-4  C31   0.020
 515  plan-5  C1    0.020
 515  plan-5  C2    0.020
 515  plan-5  C3    0.020
 515  plan-5  C4    0.020
 515  plan-5  C5    0.020
 515  plan-5  C6    0.020
 515  plan-5  N4    0.020
 515  plan-5  C7    0.020
 515  plan-5  C16   0.020
 515  plan-5  C17   0.020
 515  plan-5  C18   0.020
 515  plan-5  C19   0.020
 515  plan-5  H31   0.020
 515  plan-5  H41   0.020
 515  plan-5  H161  0.020
 515  plan-5  H171  0.020
 515  plan-5  H181  0.020
 515  plan-5  H191  0.020
 515  plan-6  O1    0.020
 515  plan-6  C32   0.020
 515  plan-6  C33   0.020
 515  plan-6  C34   0.020
 515  plan-6  C35   0.020
 515  plan-6  C36   0.020
 515  plan-6  C37   0.020
 515  plan-6  C38   0.020
 515  plan-6  C41   0.020
 515  plan-6  C42   0.020
 515  plan-6  C43   0.020
 515  plan-6  C44   0.020
 515  plan-6  H331  0.020
 515  plan-6  H361  0.020
 515  plan-6  H411  0.020
 515  plan-6  H421  0.020
 515  plan-6  H431  0.020
 515  plan-6  H441  0.020
 515  plan-7  C9    0.020
 515  plan-7  N1    0.020
 515  plan-7  C10   0.020
 515  plan-7  O4    0.020
 515  plan-7  C23   0.020
 515  plan-7  H1    0.020
 515  plan-8  C9    0.020
 515  plan-8  C11   0.020
 515  plan-8  N2    0.020
 515  plan-8  C12   0.020
 515  plan-8  O8    0.020
 515  plan-8  H2    0.020
 515  plan-9  C2    0.020
 515  plan-9  N4    0.020
 515  plan-9  C8    0.020
 515  plan-9  O5    0.020
 515  plan-9  C24   0.020
 515  plan-9  C26   0.020

