# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 21:26:09 2020
#   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  87  53  .  2022-03-10  2022-03-10
;
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   0.121  -1.5995   0.1005   -4.9165
 515  C2    C  CR6    0   0.234  -0.6488  -0.4069   -5.8411
 515  C3    C  CR16   0  -0.261   0.5513  -0.8893   -5.4010
 515  C4    C  CR16   0  -0.350   0.8496  -0.9040   -4.0308
 515  C5    C  CR6    0   0.150  -0.0440  -0.4575   -3.0897
 515  C6    C  CR66   0   0.072  -1.3017   0.0468   -3.5243
 515  N4    N  NT     0  -0.629  -0.9015  -0.3475   -7.2357
 515  C9    C  CH1    0  -0.181   0.7599   0.9527   -1.1549
 515  N1    N  NH1    0  -0.619   1.6373   1.6240   -2.0780
 515  C10   C  C      0   0.531   2.9048   1.2314   -2.2822
 515  C11   C  C      0   0.569   1.3515   1.0290    0.2615
 515  N2    N  NH1    0  -0.648   1.1638  -0.0371    1.0486
 515  C12   C  CH2    0  -0.278   1.6119  -0.1127    2.4220
 515  C13   C  CH2    0  -0.427   0.4987   0.1261    3.4355
 515  C14   C  CH2    0  -0.170   0.4932  -0.0188    7.3090
 515  C15   C  CH2    0  -0.435   1.0188   0.0037    4.8620
 515  O1    O  O2     0  -0.458  -0.5686   0.0670    8.2423
 515  O4    O  O      0  -0.501   3.4169   0.3277   -1.6345
 515  C23   C  CH3    0  -0.773   3.6438   1.9606   -3.3738
 515  C8    C  C      0   0.393  -1.8233  -1.1416   -7.8518
 515  O8    O  O      0  -0.501   1.9071   2.0507    0.6347
 515  C7    C  CH2    0  -0.632   0.3517  -0.4544   -1.6404
 515  O5    O  O      0  -0.492  -2.0501  -1.0537   -9.0470
 515  C24   C  C      0   0.321  -2.5825  -2.1634   -6.9831
 515  O6    O  O      0  -0.567  -1.8858  -2.9824   -6.3683
 515  C25   C  CR6    0  -0.064   0.6917   0.1407   -9.0550
 515  C26   C  CR6    0   0.278  -0.1139   0.5629   -7.9946
 515  C27   C  CR16   0  -0.269  -0.1813   1.9114   -7.6546
 515  C28   C  CR16   0  -0.273   0.5592   2.8555   -8.3478
 515  C29   C  CR16   0  -0.251   1.3483   2.4534   -9.4163
 515  C30   C  CR16   0  -0.309   1.3915   1.1128   -9.7684
 515  O9    O  O      0  -0.575   1.0145  -2.1324   -8.5128
 515  O10   O  OC    -1  -0.601   0.9513  -1.5541  -10.6653
 515  C32   C  CR6    0   0.372  -0.2959  -0.0831    9.5499
 515  C33   C  CR16   0  -0.481   0.9686  -0.2789   10.0505
 515  C34   C  CR66   0   0.143   1.1776  -0.4701   11.4366
 515  C35   C  CR66   0   0.103   0.0632  -0.4839   12.3093
 515  C36   C  CR16   0  -0.351  -1.2264  -0.3046   11.7546
 515  C37   C  CR6    0  -0.135  -1.4265  -0.0805   10.4205
 515  C38   C  C      0   0.369  -2.8378   0.1921    9.9151
 515  O11   O  OC    -1  -0.601  -3.7098  -0.6265   10.2610
 515  O12   O  O      0  -0.591  -2.9919   1.2266    9.2449
 515  C16   C  CR16   0  -0.307  -2.8271   0.6690   -5.3330
 515  C17   C  CR16   0  -0.265  -3.7301   1.1437   -4.4226
 515  C18   C  CR16   0  -0.248  -3.4590   1.0547   -3.0441
 515  C19   C  CR16   0  -0.353  -2.2755   0.5236   -2.6111
 515  C20   C  CH2    0  -0.452  -0.0765   0.1309    5.9136
 515  O2    O  OC    -1  -0.589  -3.8183  -2.0783   -7.0472
 515  C41   C  CR16   0  -0.325   2.4705  -0.6594   11.9779
 515  C42   C  CR16   0  -0.260   2.6442  -0.8518   13.3232
 515  C43   C  CR16   0  -0.270   1.5339  -0.8648   14.1919
 515  C44   C  CR16   0  -0.315   0.2709  -0.6856   13.6922
 515  H31   H  HCR6   0   0.263   1.2558  -1.2782   -6.1242
 515  H41   H  HCR6   0   0.247   1.8118  -1.2850   -3.7090
 515  H91   H  HCH1   0   0.302  -0.1426   1.5683   -1.1107
 515  H1    H  HNH1   0   0.403   1.2492   2.3524   -2.6522
 515  H2    H  HNH1   0   0.414   0.6978  -0.8488    0.6808
 515  H121  H  HCH2   0   0.243   2.0445  -1.1029    2.5802
 515  H122  H  HCH2   0   0.243   2.4129   0.6116    2.5643
 515  H131  H  HCH2   0   0.226   0.0663   1.1179    3.2764
 515  H132  H  HCH2   0   0.223  -0.3035  -0.5997    3.2706
 515  H141  H  HCH2   0   0.216   1.0059  -0.9845    7.4021
 515  H142  H  HCH2   0   0.218   1.2375   0.7641    7.5002
 515  H151  H  HCH2   0   0.220   1.5201  -0.9632    4.9788
 515  H152  H  HCH2   0   0.224   1.7850   0.7664    5.0346
 515  H231  H  HCH3   0   0.265   4.6474   2.2141   -3.0368
 515  H232  H  HCH3   0   0.268   3.7435   1.3003   -4.2365
 515  H233  H  HCH3   0   0.250   3.1425   2.8692   -3.7011
 515  H71   H  HCH2   0   0.283   1.1810  -1.1492   -1.5051
 515  H72   H  HCH2   0   0.268  -0.4726  -0.8207   -1.0226
 515  H271  H  HCR6   0   0.253  -0.8183   2.2252   -6.8366
 515  H281  H  HCR6   0   0.253   0.5067   3.8981   -8.0621
 515  H291  H  HCR6   0   0.249   1.9253   3.1793   -9.9746
 515  H301  H  HCR6   0   0.247   1.9990   0.8045  -10.6097
 515  H331  H  HCR6   0   0.272   1.8353  -0.2976    9.4027
 515  H361  H  HCR6   0   0.246  -2.0812  -0.3311   12.4213
 515  H161  H  HCR6   0   0.256  -3.0529   0.7473   -6.3872
 515  H171  H  HCR6   0   0.257  -4.6592   1.5826   -4.7616
 515  H181  H  HCR6   0   0.257  -4.1861   1.4128   -2.3270
 515  H191  H  HCR6   0   0.251  -2.0869   0.4642   -1.5472
 515  H201  H  HCH2   0   0.230  -0.5745   1.1002    5.8209
 515  H202  H  HCH2   0   0.229  -0.8360  -0.6379    5.7462
 515  H411  H  HCR6   0   0.248   3.3254  -0.6498   11.3118
 515  H421  H  HCR6   0   0.252   3.6393  -0.9956   13.7243
 515  H431  H  HCR6   0   0.252   1.6836  -1.0155   15.2531
 515  H441  H  HCR6   0   0.250  -0.5860  -0.6953   14.3554
 515  C31   C  C      0   0.374   0.8866  -1.3182   -9.4439

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  1.420  0.020  1.420
 515  C1   C6    aromatic  1.425  0.020  1.425
 515  C1   C16   aromatic  1.416  0.020  1.416
 515  C2   C3    aromatic  1.366  0.020  1.366
 515  C2   N4    single    1.419  0.020  1.419
 515  C3   C4    aromatic  1.402  0.020  1.402
 515  C3   H31   single    0.930  0.020  1.080
 515  C4   C5    aromatic  1.372  0.020  1.372
 515  C4   H41   single    0.930  0.020  1.080
 515  C5   C6    aromatic  1.423  0.020  1.423
 515  C5   C7    single    1.502  0.020  1.502
 515  C6   C19   aromatic  1.418  0.020  1.418
 515  N4   C8    single    1.364  0.020  1.364
 515  N4   C26   single    1.423  0.020  1.423
 515  C9   N1    single    1.440  0.020  1.440
 515  C9   C11   single    1.537  0.020  1.537
 515  C9   C7    single    1.543  0.020  1.543
 515  C9   H91   single    0.970  0.020  1.090
 515  N1   C10   single    1.343  0.020  1.343
 515  N1   H1    single    0.860  0.020  1.020
 515  C10  O4    double    1.224  0.020  1.224
 515  C10  C23   single    1.506  0.020  1.506
 515  C11  N2    single    1.338  0.020  1.338
 515  C11  O8    double    1.221  0.020  1.221
 515  N2   C12   single    1.447  0.020  1.447
 515  N2   H2    single    0.860  0.020  1.020
 515  C12  C13   single    1.524  0.020  1.524
 515  C12  H121  single    0.970  0.020  1.090
 515  C12  H122  single    0.970  0.020  1.090
 515  C13  C15   single    1.523  0.020  1.523
 515  C13  H131  single    0.970  0.020  1.090
 515  C13  H132  single    0.970  0.020  1.090
 515  C14  O1    single    1.416  0.020  1.416
 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    1.524  0.020  1.524
 515  C15  H151  single    0.970  0.020  1.090
 515  C15  H152  single    0.970  0.020  1.090
 515  O1   C32   single    1.344  0.020  1.344
 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    1.220  0.020  1.220
 515  C8   C24   single    1.541  0.020  1.541
 515  C7   H71   single    0.970  0.020  1.090
 515  C7   H72   single    0.970  0.020  1.090
 515  C24  O6    deloc     1.239  0.020  1.239
 515  C24  O2    deloc     1.240  0.020  1.240
 515  C25  C26   aromatic  1.397  0.020  1.397
 515  C25  C30   aromatic  1.394  0.020  1.394
 515  C25  C31   single    1.522  0.020  1.522
 515  C26  C27   aromatic  1.392  0.020  1.392
 515  C27  C28   aromatic  1.386  0.020  1.386
 515  C27  H271  single    0.930  0.020  1.080
 515  C28  C29   aromatic  1.388  0.020  1.388
 515  C28  H281  single    0.930  0.020  1.080
 515  C29  C30   aromatic  1.387  0.020  1.387
 515  C29  H291  single    0.930  0.020  1.080
 515  C30  H301  single    0.930  0.020  1.080
 515  O9   C31   deloc     1.244  0.020  1.244
 515  O10  C31   deloc     1.246  0.020  1.246
 515  C32  C33   aromatic  1.374  0.020  1.374
 515  C32  C37   aromatic  1.427  0.020  1.427
 515  C33  C34   aromatic  1.415  0.020  1.415
 515  C33  H331  single    0.930  0.020  1.080
 515  C34  C35   aromatic  1.416  0.020  1.416
 515  C34  C41   aromatic  1.414  0.020  1.414
 515  C35  C36   aromatic  1.415  0.020  1.415
 515  C35  C44   aromatic  1.413  0.020  1.413
 515  C36  C37   aromatic  1.367  0.020  1.367
 515  C36  H361  single    0.930  0.020  1.080
 515  C37  C38   single    1.524  0.020  1.524
 515  C38  O11   deloc     1.245  0.020  1.245
 515  C38  O12   deloc     1.242  0.020  1.242
 515  C16  C17   aromatic  1.367  0.020  1.367
 515  C16  H161  single    0.930  0.020  1.080
 515  C17  C18   aromatic  1.408  0.020  1.408
 515  C17  H171  single    0.930  0.020  1.080
 515  C18  C19   aromatic  1.368  0.020  1.368
 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  C41  C42   aromatic  1.370  0.020  1.370
 515  C41  H411  single    0.930  0.020  1.080
 515  C42  C43   aromatic  1.410  0.020  1.410
 515  C42  H421  single    0.930  0.020  1.080
 515  C43  C44   aromatic  1.370  0.020  1.370
 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    118.94  3.000
 515  C16   C1   C2    122.18  3.000
 515  C6    C1   C2    118.88  3.000
 515  N4    C2   C3    119.21  3.000
 515  N4    C2   C1    120.39  3.000
 515  C3    C2   C1    120.30  3.000
 515  H31   C3   C4    120.72  3.000
 515  H31   C3   C2    118.92  3.000
 515  C4    C3   C2    120.35  3.000
 515  H41   C4   C5    119.26  3.000
 515  H41   C4   C3    118.86  3.000
 515  C5    C4   C3    121.88  3.000
 515  C7    C5   C6    121.78  3.000
 515  C7    C5   C4    119.39  3.000
 515  C6    C5   C4    118.77  3.000
 515  C19   C6   C5    121.98  3.000
 515  C19   C6   C1    118.24  3.000
 515  C5    C6   C1    119.77  3.000
 515  C26   N4   C8    120.37  3.000
 515  C26   N4   C2    116.90  3.000
 515  C8    N4   C2    122.70  3.000
 515  H91   C9   C7    107.93  3.000
 515  H91   C9   C11   104.63  3.000
 515  C7    C9   C11   115.91  3.000
 515  H91   C9   N1    105.45  3.000
 515  C7    C9   N1    112.62  3.000
 515  C11   C9   N1    109.46  3.000
 515  H1    N1   C10   119.30  3.000
 515  H1    N1   C9    117.95  3.000
 515  C10   N1   C9    122.45  3.000
 515  C23   C10  O4    122.38  3.000
 515  C23   C10  N1    115.58  3.000
 515  O4    C10  N1    122.03  3.000
 515  O8    C11  N2    123.39  3.000
 515  O8    C11  C9    119.89  3.000
 515  N2    C11  C9    116.64  3.000
 515  H2    N2   C12   116.65  3.000
 515  H2    N2   C11   119.53  3.000
 515  C12   N2   C11   123.82  3.000
 515  H122  C12  H121  107.02  3.000
 515  H122  C12  C13   110.24  3.000
 515  H121  C12  C13   109.57  3.000
 515  H122  C12  N2    108.48  3.000
 515  H121  C12  N2    107.92  3.000
 515  C13   C12  N2    113.38  3.000
 515  H132  C13  H131  106.84  3.000
 515  H132  C13  C15   109.76  3.000
 515  H131  C13  C15   110.13  3.000
 515  H132  C13  C12   109.35  3.000
 515  H131  C13  C12   109.51  3.000
 515  C15   C13  C12   111.14  3.000
 515  H142  C14  H141  107.23  3.000
 515  H142  C14  C20   110.20  3.000
 515  H141  C14  C20   109.93  3.000
 515  H142  C14  O1    110.53  3.000
 515  H141  C14  O1    110.34  3.000
 515  C20   C14  O1    108.61  3.000
 515  H152  C15  H151  106.14  3.000
 515  H152  C15  C20   109.64  3.000
 515  H151  C15  C20   109.21  3.000
 515  H152  C15  C13   109.31  3.000
 515  H151  C15  C13   109.09  3.000
 515  C20   C15  C13   113.21  3.000
 515  C32   O1   C14   118.83  3.000
 515  H233  C23  H232  108.03  3.000
 515  H233  C23  H231  108.86  3.000
 515  H232  C23  H231  107.55  3.000
 515  H233  C23  C10   113.34  3.000
 515  H232  C23  C10   108.96  3.000
 515  H231  C23  C10   109.92  3.000
 515  C24   C8   O5    120.56  3.000
 515  C24   C8   N4    117.67  3.000
 515  O5    C8   N4    121.77  3.000
 515  H72   C7   H71   106.84  3.000
 515  H72   C7   C9    109.09  3.000
 515  H71   C7   C9    109.92  3.000
 515  H72   C7   C5    110.23  3.000
 515  H71   C7   C5    108.59  3.000
 515  C9    C7   C5    112.02  3.000
 515  O2    C24  O6    129.16  3.000
 515  O2    C24  C8    114.59  3.000
 515  O6    C24  C8    116.17  3.000
 515  C31   C25  C30   118.24  3.000
 515  C31   C25  C26   123.87  3.000
 515  C30   C25  C26   117.85  3.000
 515  C27   C26  C25   120.40  3.000
 515  C27   C26  N4    117.56  3.000
 515  C25   C26  N4    122.04  3.000
 515  H271  C27  C28   119.64  3.000
 515  H271  C27  C26   119.57  3.000
 515  C28   C27  C26   120.79  3.000
 515  H281  C28  C29   120.66  3.000
 515  H281  C28  C27   119.89  3.000
 515  C29   C28  C27   119.44  3.000
 515  H291  C29  C30   120.05  3.000
 515  H291  C29  C28   120.39  3.000
 515  C30   C29  C28   119.56  3.000
 515  H301  C30  C29   119.35  3.000
 515  H301  C30  C25   118.74  3.000
 515  C29   C30  C25   121.90  3.000
 515  C37   C32  C33   120.48  3.000
 515  C37   C32  O1    115.63  3.000
 515  C33   C32  O1    123.85  3.000
 515  H331  C33  C34   117.76  3.000
 515  H331  C33  C32   121.43  3.000
 515  C34   C33  C32   120.81  3.000
 515  C41   C34  C35   118.84  3.000
 515  C41   C34  C33   121.88  3.000
 515  C35   C34  C33   119.28  3.000
 515  C44   C35  C36   122.39  3.000
 515  C44   C35  C34   119.29  3.000
 515  C36   C35  C34   118.32  3.000
 515  H361  C36  C37   119.24  3.000
 515  H361  C36  C35   118.30  3.000
 515  C37   C36  C35   122.44  3.000
 515  C38   C37  C36   119.24  3.000
 515  C38   C37  C32   122.13  3.000
 515  C36   C37  C32   118.62  3.000
 515  O12   C38  O11   127.63  3.000
 515  O12   C38  C37   116.29  3.000
 515  O11   C38  C37   116.04  3.000
 515  H161  C16  C17   119.09  3.000
 515  H161  C16  C1    119.82  3.000
 515  C17   C16  C1    121.08  3.000
 515  H171  C17  C18   119.86  3.000
 515  H171  C17  C16   119.95  3.000
 515  C18   C17  C16   120.19  3.000
 515  H181  C18  C19   120.01  3.000
 515  H181  C18  C17   119.90  3.000
 515  C19   C18  C17   120.08  3.000
 515  H191  C19  C18   118.91  3.000
 515  H191  C19  C6    119.68  3.000
 515  C18   C19  C6    121.41  3.000
 515  H202  C20  H201  107.09  3.000
 515  H202  C20  C15   109.56  3.000
 515  H201  C20  C15   110.05  3.000
 515  H202  C20  C14   109.44  3.000
 515  H201  C20  C14   109.69  3.000
 515  C15   C20  C14   110.93  3.000
 515  H411  C41  C42   120.31  3.000
 515  H411  C41  C34   118.99  3.000
 515  C42   C41  C34   120.70  3.000
 515  H421  C42  C43   119.63  3.000
 515  H421  C42  C41   119.94  3.000
 515  C43   C42  C41   120.43  3.000
 515  H431  C43  C44   120.23  3.000
 515  H431  C43  C42   119.77  3.000
 515  C44   C43  C42   120.00  3.000
 515  H441  C44  C43   120.30  3.000
 515  H441  C44  C35   118.95  3.000
 515  C43   C44  C35   120.74  3.000
 515  O10   C31  O9    127.22  3.000
 515  O10   C31  C25   116.01  3.000
 515  O9    C31  C25   116.70  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_73  O5    C8   N4   C2    180.00   0.0  0
 515  CONST_74  C24   C8   N4   C2      0.00   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  O4    C10  N1   C9      0.00   0.0  0
 515  CONST_78  C23   C10  N1   C9    180.00   0.0  0
 515  CONST_79  C12   N2   C11  C9    180.00   0.0  0
 515  CONST_80  O8    C11  N2   C12     0.00   0.0  0
 515  CONST_81  H2    N2   C11  C9      0.00   0.0  0
 515  CONST_82  H1    N1   C10  O4    180.00   0.0  0
 515  Var_01    C26   N4   C2   C1    109.77  30.0  2
 515  Var_02    C25   C26  N4   C2    121.13  30.0  2
 515  Var_03    C9    C7   C5   C4    101.14  30.0  2
 515  Var_04    C33   C32  O1   C14     1.96  30.0  2
 515  Var_05    O9    C31  C25  C26   -40.79  30.0  2
 515  Var_06    O11   C38  C37  C32   130.07  30.0  2
 515  Var_07    C20   C14  O1   C32   177.91  30.0  1
 515  Var_08    O6    C24  C8   N4    -57.73  30.0  2
 515  Var_09    C13   C12  N2   C11   101.17  30.0  3
 515  Var_10    C15   C13  C12  N2    178.71  30.0  3
 515  Var_11    C20   C15  C13  C12  -175.70  30.0  3
 515  Var_12    C14   C20  C15  C13   179.16  30.0  3
 515  Var_13    O1    C14  C20  C15  -178.26  30.0  1
 515  Var_14    H231  C23  C10  N1    135.81  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-3  C37   0.020
 515  plan-3  C38   0.020
 515  plan-3  O11   0.020
 515  plan-3  O12   0.020
 515  plan-4  C25   0.020
 515  plan-4  O9    0.020
 515  plan-4  O10   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

