# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 01:48:24 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2
#
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
 7LP  7LP  '(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)'  ligand  104  46  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7LP
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
 7LP  C2   C  CH2   0  -0.415    5.6868   3.3196  -0.7074
 7LP  C1   C  CH2   0  -0.585    4.6212   2.3468  -0.2268
 7LP  O1   O  O     0  -0.507   -4.0430   1.3011  -0.2770
 7LP  C7   C  CH3   0  -0.662    9.0481   8.2707   1.5775
 7LP  C6   C  CH2   0  -0.418    8.5840   7.3224   0.4805
 7LP  C5   C  CH2   0  -0.406    7.5880   6.2822   0.9783
 7LP  C4   C  CH2   0  -0.411    7.1306   5.3177  -0.1085
 7LP  C3   C  CH2   0  -0.415    6.1054   4.3019   0.3790
 7LP  C20  C  C     0   0.580    4.2152   1.3337  -1.2766
 7LP  O    O  O     0  -0.508    4.2851   1.5666  -2.4764
 7LP  C27  C  CH1   0  -0.184    3.2750  -0.9252  -1.5883
 7LP  C28  C  CH2   0  -0.136    4.3940  -1.9436  -1.7689
 7LP  O4   O  O2    0  -0.495    4.7135  -2.4732  -0.4993
 7LP  C31  C  CH1   0   0.256    5.9525  -3.0928  -0.4081
 7LP  O9   O  O2    0  -0.501    7.0164  -2.1904  -0.5379
 7LP  C30  C  CH1   0  -0.013    7.0574  -1.1780   0.4551
 7LP  C29  C  CH2   0  -0.157    8.1979  -0.2420   0.1187
 7LP  O8   O  OH1   0  -0.657    7.9074   0.3916  -1.1049
 7LP  C34  C  CH1   0  -0.003    7.1802  -1.7759   1.8504
 7LP  O7   O  OH1   0  -0.674    8.4391  -2.3911   1.9779
 7LP  C33  C  CH1   0   0.004    6.0417  -2.7719   2.0685
 7LP  O6   O  OH1   0  -0.678    6.2335  -3.3703   3.3286
 7LP  C32  C  CH1   0  -0.017    6.0326  -3.8019   0.9465
 7LP  O5   O  OH1   0  -0.670    4.9507  -4.6739   1.1629
 7LP  C26  C  CH1   0   0.043    1.9877  -1.5406  -1.0033
 7LP  O3   O  OH1   0  -0.658    1.6278  -2.6673  -1.7684
 7LP  C25  C  CH1   0   0.003    0.8330  -0.5191  -0.8899
 7LP  O2   O  OH1   0  -0.658    1.0841   0.4103   0.1447
 7LP  C24  C  CH2   0  -0.453   -0.5272  -1.1892  -0.7031
 7LP  C23  C  CH2   0  -0.408   -1.6699  -0.1823  -0.6308
 7LP  C22  C  CH2   0  -0.586   -3.0131  -0.8731  -0.4606
 7LP  C21  C  C     0   0.562   -4.1829   0.0875  -0.3598
 7LP  N1   N  NH1   0  -0.648   -5.3928  -0.4934  -0.3534
 7LP  C19  C  CH2   0  -0.231   -6.6272   0.2502  -0.2081
 7LP  C18  C  CH2   0  -0.474   -7.8215  -0.6898  -0.1812
 7LP  C17  C  CH2   0  -0.417   -9.1363   0.0622  -0.0215
 7LP  C16  C  CH2   0  -0.417  -10.3439  -0.8658   0.0098
 7LP  C15  C  CH2   0  -0.411  -11.6621  -0.1225   0.1804
 7LP  C14  C  CH2   0  -0.506  -12.8660  -1.0657   0.2175
 7LP  C13  C  CR6   0   0.139  -14.1638  -0.3290   0.3938
 7LP  C8   C  CR16  0  -0.314  -14.8803   0.1269  -0.7110
 7LP  C9   C  CR16  0  -0.239  -16.0601   0.8421  -0.5532
 7LP  C10  C  CR16  0  -0.276  -16.5440   1.1160   0.7196
 7LP  C11  C  CR16  0  -0.240  -15.8391   0.6683   1.8294
 7LP  C12  C  CR16  0  -0.314  -14.6598  -0.0465   1.6651
 7LP  N2   N  NH1   0  -0.621    3.7491   0.1751  -0.7825
 7LP  H1   H  HCH2  0   0.225    6.5612   2.7581  -1.0463
 7LP  H2   H  HCH2  0   0.216    5.3133   3.8711  -1.5732
 7LP  H3   H  HCH2  0   0.240    4.9617   1.8321   0.6763
 7LP  H4   H  HCH2  0   0.266    3.7196   2.8965   0.0662
 7LP  H5   H  HCH3  0   0.215    8.2034   8.7981   2.0250
 7LP  H6   H  HCH3  0   0.216    9.5572   7.7291   2.3768
 7LP  H7   H  HCH3  0   0.225    9.7404   9.0210   1.1936
 7LP  H8   H  HCH2  0   0.210    8.1286   7.8978  -0.3318
 7LP  H9   H  HCH2  0   0.210    9.4495   6.8146   0.0440
 7LP  H10  H  HCH2  0   0.205    8.0371   5.7144   1.8009
 7LP  H11  H  HCH2  0   0.206    6.7160   6.7915   1.4035
 7LP  H12  H  HCH2  0   0.207    6.7049   5.8867  -0.9422
 7LP  H13  H  HCH2  0   0.206    8.0004   4.7897  -0.5151
 7LP  H14  H  HCH2  0   0.208    5.2236   4.8299   0.7585
 7LP  H15  H  HCH2  0   0.208    6.5173   3.7489   1.2304
 7LP  H16  H  HCH1  0   0.259    3.0364  -0.5304  -2.5810
 7LP  H17  H  HCH2  0   0.219    4.0980  -2.7427  -2.4572
 7LP  H18  H  HCH2  0   0.229    5.2506  -1.4248  -2.2104
 7LP  H19  H  HCH1  0   0.228    6.0906  -3.8166  -1.2242
 7LP  H20  H  HCH1  0   0.225    6.1320  -0.5876   0.4349
 7LP  H21  H  HCH2  0   0.200    8.2909   0.4819   0.9390
 7LP  H22  H  HCH2  0   0.204    9.1412  -0.7982   0.0704
 7LP  H23  H  HOH1  0   0.455    8.6158   1.0137  -1.2920
 7LP  H24  H  HCH1  0   0.232    7.0675  -0.9564   2.5768
 7LP  H25  H  HOH1  0   0.451    8.4489  -2.8783   2.8092
 7LP  H26  H  HCH1  0   0.218    5.0953  -2.2123   2.0446
 7LP  H27  H  HOH1  0   0.454    5.6283  -4.1159   3.4061
 7LP  H28  H  HCH1  0   0.229    6.9844  -4.3483   0.9658
 7LP  H29  H  HOH1  0   0.459    5.1203  -5.4986   0.6982
 7LP  H30  H  HCH1  0   0.234    2.1933  -1.9270   0.0021
 7LP  H31  H  HOH1  0   0.447    1.4094  -2.3814  -2.6626
 7LP  H32  H  HCH1  0   0.222    0.8030   0.0736  -1.8139
 7LP  H33  H  HOH1  0   0.441    0.9895  -0.0495   0.9866
 7LP  H34  H  HCH2  0   0.228   -0.7128  -1.8807  -1.5268
 7LP  H35  H  HCH2  0   0.218   -0.5095  -1.8012   0.2083
 7LP  H36  H  HCH2  0   0.225   -1.5105   0.5107   0.1959
 7LP  H37  H  HCH2  0   0.221   -1.6755   0.4201  -1.5441
 7LP  H38  H  HCH2  0   0.258   -3.1914  -1.5694  -1.2863
 7LP  H39  H  HCH2  0   0.265   -3.0035  -1.4901   0.4450
 7LP  H40  H  HNH1  0   0.398   -5.4489  -1.4971  -0.4198
 7LP  H41  H  HCH2  0   0.226   -6.6026   0.8393   0.7138
 7LP  H42  H  HCH2  0   0.227   -6.7368   0.9603  -1.0331
 7LP  H43  H  HCH2  0   0.228   -7.8445  -1.2775  -1.1049
 7LP  H44  H  HCH2  0   0.228   -7.7064  -1.4027   0.6419
 7LP  H45  H  HCH2  0   0.216   -9.1092   0.6536   0.9001
 7LP  H46  H  HCH2  0   0.217   -9.2500   0.7790  -0.8415
 7LP  H47  H  HCH2  0   0.214  -10.3741  -1.4541  -0.9139
 7LP  H48  H  HCH2  0   0.214  -10.2258  -1.5866   0.8261
 7LP  H49  H  HCH2  0   0.220  -11.6371   0.4657   1.1038
 7LP  H50  H  HCH2  0   0.221  -11.7902   0.5954  -0.6365
 7LP  H51  H  HCH2  0   0.236  -12.8933  -1.6486  -0.7077
 7LP  H52  H  HCH2  0   0.237  -12.7327  -1.7829   1.0322
 7LP  H53  H  HCR6  0   0.244  -14.5122  -0.0847  -1.7085
 7LP  H54  H  HCR6  0   0.252  -16.6043   1.1811  -1.4258
 7LP  H55  H  HCR6  0   0.252  -17.4646   1.6712   0.8459
 7LP  H56  H  HCR6  0   0.252  -16.2106   0.8710   2.8258
 7LP  H57  H  HCR6  0   0.244  -14.1202  -0.3944   2.5387
 7LP  H58  H  HNH1  0   0.387    3.7037   0.0727   0.2173

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
 7LP  C31  O9   single    1.401  0.020  1.401
 7LP  C31  C32  single    1.531  0.020  1.531
 7LP  C31  O4   single    1.388  0.020  1.388
 7LP  O5   C32  single    1.406  0.020  1.406
 7LP  O3   C26  single    1.409  0.020  1.409
 7LP  O9   C30  single    1.419  0.020  1.419
 7LP  C32  C33  single    1.523  0.020  1.523
 7LP  O4   C28  single    1.412  0.020  1.412
 7LP  C28  C27  single    1.524  0.020  1.524
 7LP  O8   C29  single    1.408  0.020  1.408
 7LP  C26  C27  single    1.542  0.020  1.542
 7LP  C26  C25  single    1.546  0.020  1.546
 7LP  O7   C34  single    1.407  0.020  1.407
 7LP  C29  C30  single    1.513  0.020  1.513
 7LP  C30  C34  single    1.523  0.020  1.523
 7LP  C33  O6   single    1.408  0.020  1.408
 7LP  C33  C34  single    1.528  0.020  1.528
 7LP  C27  N2   single    1.444  0.020  1.444
 7LP  O2   C25  single    1.413  0.020  1.413
 7LP  C25  C24  single    1.528  0.020  1.528
 7LP  C24  C23  single    1.525  0.020  1.525
 7LP  O    C20  double    1.224  0.020  1.224
 7LP  N2   C20  single    1.343  0.020  1.343
 7LP  C20  C1   single    1.514  0.020  1.514
 7LP  C23  C22  single    1.520  0.020  1.520
 7LP  C10  C11  aromatic  1.389  0.020  1.389
 7LP  C10  C9   aromatic  1.389  0.020  1.389
 7LP  C11  C12  aromatic  1.389  0.020  1.389
 7LP  C22  C21  single    1.517  0.020  1.517
 7LP  C1   C2   single    1.521  0.020  1.521
 7LP  C9   C8   aromatic  1.389  0.020  1.389
 7LP  C12  C13  aromatic  1.394  0.020  1.394
 7LP  C2   C3   single    1.523  0.020  1.523
 7LP  C21  N1   single    1.342  0.020  1.342
 7LP  C21  O1   double    1.224  0.020  1.224
 7LP  N1   C19  single    1.448  0.020  1.448
 7LP  C8   C13  aromatic  1.393  0.020  1.393
 7LP  C13  C14  single    1.503  0.020  1.503
 7LP  C15  C14  single    1.530  0.020  1.530
 7LP  C15  C16  single    1.523  0.020  1.523
 7LP  C3   C4   single    1.523  0.020  1.523
 7LP  C17  C16  single    1.523  0.020  1.523
 7LP  C17  C18  single    1.523  0.020  1.523
 7LP  C19  C18  single    1.520  0.020  1.520
 7LP  C4   C5   single    1.523  0.020  1.523
 7LP  C5   C6   single    1.524  0.020  1.524
 7LP  C6   C7   single    1.522  0.020  1.522
 7LP  C2   H1   single    0.970  0.020  1.090
 7LP  C2   H2   single    0.970  0.020  1.090
 7LP  C1   H3   single    0.970  0.020  1.090
 7LP  C1   H4   single    0.970  0.020  1.090
 7LP  C7   H5   single    0.970  0.020  1.090
 7LP  C7   H6   single    0.970  0.020  1.090
 7LP  C7   H7   single    0.970  0.020  1.090
 7LP  C6   H8   single    0.970  0.020  1.090
 7LP  C6   H9   single    0.970  0.020  1.090
 7LP  C5   H10  single    0.970  0.020  1.090
 7LP  C5   H11  single    0.970  0.020  1.090
 7LP  C4   H12  single    0.970  0.020  1.090
 7LP  C4   H13  single    0.970  0.020  1.090
 7LP  C3   H14  single    0.970  0.020  1.090
 7LP  C3   H15  single    0.970  0.020  1.090
 7LP  C27  H16  single    0.970  0.020  1.090
 7LP  C28  H17  single    0.970  0.020  1.090
 7LP  C28  H18  single    0.970  0.020  1.090
 7LP  C31  H19  single    0.970  0.020  1.090
 7LP  C30  H20  single    0.970  0.020  1.090
 7LP  C29  H21  single    0.970  0.020  1.090
 7LP  C29  H22  single    0.970  0.020  1.090
 7LP  O8   H23  single    0.850  0.020  0.980
 7LP  C34  H24  single    0.970  0.020  1.090
 7LP  O7   H25  single    0.850  0.020  0.980
 7LP  C33  H26  single    0.970  0.020  1.090
 7LP  O6   H27  single    0.850  0.020  0.980
 7LP  C32  H28  single    0.970  0.020  1.090
 7LP  O5   H29  single    0.850  0.020  0.980
 7LP  C26  H30  single    0.970  0.020  1.090
 7LP  O3   H31  single    0.850  0.020  0.980
 7LP  C25  H32  single    0.970  0.020  1.090
 7LP  O2   H33  single    0.850  0.020  0.980
 7LP  C24  H34  single    0.970  0.020  1.090
 7LP  C24  H35  single    0.970  0.020  1.090
 7LP  C23  H36  single    0.970  0.020  1.090
 7LP  C23  H37  single    0.970  0.020  1.090
 7LP  C22  H38  single    0.970  0.020  1.090
 7LP  C22  H39  single    0.970  0.020  1.090
 7LP  N1   H40  single    0.860  0.020  1.020
 7LP  C19  H41  single    0.970  0.020  1.090
 7LP  C19  H42  single    0.970  0.020  1.090
 7LP  C18  H43  single    0.970  0.020  1.090
 7LP  C18  H44  single    0.970  0.020  1.090
 7LP  C17  H45  single    0.970  0.020  1.090
 7LP  C17  H46  single    0.970  0.020  1.090
 7LP  C16  H47  single    0.970  0.020  1.090
 7LP  C16  H48  single    0.970  0.020  1.090
 7LP  C15  H49  single    0.970  0.020  1.090
 7LP  C15  H50  single    0.970  0.020  1.090
 7LP  C14  H51  single    0.970  0.020  1.090
 7LP  C14  H52  single    0.970  0.020  1.090
 7LP  C8   H53  single    0.930  0.020  1.080
 7LP  C9   H54  single    0.930  0.020  1.080
 7LP  C10  H55  single    0.930  0.020  1.080
 7LP  C11  H56  single    0.930  0.020  1.080
 7LP  C12  H57  single    0.930  0.020  1.080
 7LP  N2   H58  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
 7LP  H2   C2   H1   106.69  3.000
 7LP  H2   C2   C3   109.50  3.000
 7LP  H1   C2   C3   109.43  3.000
 7LP  H2   C2   C1   109.50  3.000
 7LP  H1   C2   C1   109.26  3.000
 7LP  C3   C2   C1   112.32  3.000
 7LP  H4   C1   H3   105.75  3.000
 7LP  H4   C1   C20  107.48  3.000
 7LP  H3   C1   C20  109.94  3.000
 7LP  H4   C1   C2   109.88  3.000
 7LP  H3   C1   C2   110.11  3.000
 7LP  C20  C1   C2   113.38  3.000
 7LP  H7   C7   H6   107.64  3.000
 7LP  H7   C7   H5   107.64  3.000
 7LP  H6   C7   H5   107.48  3.000
 7LP  H7   C7   C6   111.61  3.000
 7LP  H6   C7   C6   111.15  3.000
 7LP  H5   C7   C6   111.13  3.000
 7LP  H9   C6   H8   106.08  3.000
 7LP  H9   C6   C5   109.30  3.000
 7LP  H8   C6   C5   109.23  3.000
 7LP  H9   C6   C7   109.59  3.000
 7LP  H8   C6   C7   109.52  3.000
 7LP  C5   C6   C7   112.89  3.000
 7LP  H11  C5   H10  106.01  3.000
 7LP  H11  C5   C4   109.41  3.000
 7LP  H10  C5   C4   109.30  3.000
 7LP  H11  C5   C6   109.25  3.000
 7LP  H10  C5   C6   109.34  3.000
 7LP  C4   C5   C6   113.29  3.000
 7LP  H13  C4   H12  106.05  3.000
 7LP  H13  C4   C3   109.37  3.000
 7LP  H12  C4   C3   109.17  3.000
 7LP  H13  C4   C5   109.36  3.000
 7LP  H12  C4   C5   109.31  3.000
 7LP  C3   C4   C5   113.32  3.000
 7LP  H15  C3   H14  106.06  3.000
 7LP  H15  C3   C4   109.41  3.000
 7LP  H14  C3   C4   109.34  3.000
 7LP  H15  C3   C2   109.39  3.000
 7LP  H14  C3   C2   109.67  3.000
 7LP  C4   C3   C2   112.75  3.000
 7LP  N2   C20  O    122.99  3.000
 7LP  N2   C20  C1   114.53  3.000
 7LP  O    C20  C1   122.47  3.000
 7LP  H16  C27  N2   107.62  3.000
 7LP  H16  C27  C26  107.82  3.000
 7LP  N2   C27  C26  111.50  3.000
 7LP  H16  C27  C28  107.07  3.000
 7LP  N2   C27  C28  109.53  3.000
 7LP  C26  C27  C28  113.03  3.000
 7LP  H18  C28  H17  107.69  3.000
 7LP  H18  C28  O4   111.31  3.000
 7LP  H17  C28  O4   110.64  3.000
 7LP  H18  C28  C27  107.80  3.000
 7LP  H17  C28  C27  111.32  3.000
 7LP  O4   C28  C27  108.07  3.000
 7LP  C31  O4   C28  115.36  3.000
 7LP  H19  C31  C32  110.19  3.000
 7LP  H19  C31  O9   105.06  3.000
 7LP  C32  C31  O9   109.91  3.000
 7LP  H19  C31  O4   110.92  3.000
 7LP  C32  C31  O4   108.15  3.000
 7LP  O9   C31  O4   112.59  3.000
 7LP  C30  O9   C31  114.63  3.000
 7LP  H20  C30  C34  107.21  3.000
 7LP  H20  C30  C29  107.37  3.000
 7LP  C34  C30  C29  112.69  3.000
 7LP  H20  C30  O9   110.28  3.000
 7LP  C34  C30  O9   111.31  3.000
 7LP  C29  C30  O9   107.92  3.000
 7LP  H22  C29  H21  107.13  3.000
 7LP  H22  C29  O8   111.56  3.000
 7LP  H21  C29  O8   111.72  3.000
 7LP  H22  C29  C30  110.15  3.000
 7LP  H21  C29  C30  107.79  3.000
 7LP  O8   C29  C30  108.42  3.000
 7LP  H23  O8   C29  107.95  3.000
 7LP  H24  C34  C33  108.34  3.000
 7LP  H24  C34  O7   110.93  3.000
 7LP  C33  C34  O7   111.63  3.000
 7LP  H24  C34  C30  107.70  3.000
 7LP  C33  C34  C30  109.06  3.000
 7LP  O7   C34  C30  109.08  3.000
 7LP  H25  O7   C34  107.96  3.000
 7LP  H26  C33  C32  108.84  3.000
 7LP  H26  C33  O6   110.66  3.000
 7LP  C32  C33  O6   111.88  3.000
 7LP  H26  C33  C34  107.84  3.000
 7LP  O6   C33  C34  107.65  3.000
 7LP  C32  C33  C34  109.88  3.000
 7LP  H27  O6   C33  108.37  3.000
 7LP  H28  C32  O5   110.84  3.000
 7LP  H28  C32  C33  108.57  3.000
 7LP  O5   C32  C33  108.09  3.000
 7LP  H28  C32  C31  106.95  3.000
 7LP  C33  C32  C31  109.81  3.000
 7LP  O5   C32  C31  112.53  3.000
 7LP  H29  O5   C32  108.76  3.000
 7LP  H30  C26  C25  107.80  3.000
 7LP  H30  C26  O3   105.31  3.000
 7LP  C25  C26  O3   112.18  3.000
 7LP  H30  C26  C27  109.39  3.000
 7LP  C25  C26  C27  112.81  3.000
 7LP  O3   C26  C27  109.05  3.000
 7LP  H31  O3   C26  108.94  3.000
 7LP  H32  C25  C24  108.38  3.000
 7LP  H32  C25  O2   105.42  3.000
 7LP  C24  C25  O2   110.92  3.000
 7LP  H32  C25  C26  108.38  3.000
 7LP  C24  C25  C26  112.59  3.000
 7LP  O2   C25  C26  110.83  3.000
 7LP  H33  O2   C25  107.95  3.000
 7LP  H35  C24  H34  106.02  3.000
 7LP  H35  C24  C23  109.93  3.000
 7LP  H34  C24  C23  109.07  3.000
 7LP  H35  C24  C25  109.37  3.000
 7LP  H34  C24  C25  109.70  3.000
 7LP  C23  C24  C25  112.55  3.000
 7LP  H37  C23  H36  106.48  3.000
 7LP  H37  C23  C22  109.83  3.000
 7LP  H36  C23  C22  109.46  3.000
 7LP  H37  C23  C24  109.14  3.000
 7LP  H36  C23  C24  110.25  3.000
 7LP  C22  C23  C24  111.56  3.000
 7LP  H39  C22  H38  105.46  3.000
 7LP  H39  C22  C21  107.96  3.000
 7LP  H38  C22  C21  109.11  3.000
 7LP  H39  C22  C23  109.91  3.000
 7LP  H38  C22  C23  110.40  3.000
 7LP  C21  C22  C23  113.64  3.000
 7LP  N1   C21  C22  114.92  3.000
 7LP  N1   C21  O1   122.12  3.000
 7LP  C22  C21  O1   122.96  3.000
 7LP  H40  N1   C19  118.08  3.000
 7LP  H40  N1   C21  118.76  3.000
 7LP  C19  N1   C21  123.13  3.000
 7LP  H42  C19  H41  106.75  3.000
 7LP  H42  C19  C18  109.63  3.000
 7LP  H41  C19  C18  109.61  3.000
 7LP  H42  C19  N1   110.06  3.000
 7LP  H41  C19  N1   109.98  3.000
 7LP  C18  C19  N1   110.72  3.000
 7LP  H44  C18  H43  106.67  3.000
 7LP  H44  C18  C17  109.47  3.000
 7LP  H43  C18  C17  109.59  3.000
 7LP  H44  C18  C19  109.47  3.000
 7LP  H43  C18  C19  109.48  3.000
 7LP  C17  C18  C19  112.01  3.000
 7LP  H46  C17  H45  106.21  3.000
 7LP  H46  C17  C16  109.38  3.000
 7LP  H45  C17  C16  109.34  3.000
 7LP  H46  C17  C18  109.53  3.000
 7LP  H45  C17  C18  109.48  3.000
 7LP  C16  C17  C18  112.69  3.000
 7LP  H48  C16  H47  106.14  3.000
 7LP  H48  C16  C15  109.33  3.000
 7LP  H47  C16  C15  109.43  3.000
 7LP  H48  C16  C17  109.31  3.000
 7LP  H47  C16  C17  109.37  3.000
 7LP  C15  C16  C17  113.03  3.000
 7LP  H50  C15  H49  106.23  3.000
 7LP  H50  C15  C14  109.28  3.000
 7LP  H49  C15  C14  109.19  3.000
 7LP  H50  C15  C16  109.74  3.000
 7LP  H49  C15  C16  109.69  3.000
 7LP  C14  C15  C16  112.52  3.000
 7LP  H52  C14  H51  106.48  3.000
 7LP  H52  C14  C13  109.84  3.000
 7LP  H51  C14  C13  109.81  3.000
 7LP  H52  C14  C15  109.05  3.000
 7LP  H51  C14  C15  109.13  3.000
 7LP  C13  C14  C15  112.35  3.000
 7LP  C12  C13  C8   118.29  3.000
 7LP  C8   C13  C14  120.76  3.000
 7LP  C12  C13  C14  120.91  3.000
 7LP  H53  C8   C9   119.58  3.000
 7LP  H53  C8   C13  119.41  3.000
 7LP  C9   C8   C13  121.02  3.000
 7LP  H54  C9   C10  120.11  3.000
 7LP  H54  C9   C8   119.78  3.000
 7LP  C10  C9   C8   120.11  3.000
 7LP  H55  C10  C11  120.25  3.000
 7LP  H55  C10  C9   120.29  3.000
 7LP  C11  C10  C9   119.46  3.000
 7LP  H56  C11  C12  119.78  3.000
 7LP  H56  C11  C10  120.06  3.000
 7LP  C12  C11  C10  120.16  3.000
 7LP  H57  C12  C11  119.50  3.000
 7LP  H57  C12  C13  119.53  3.000
 7LP  C11  C12  C13  120.96  3.000
 7LP  H58  N2   C27  117.53  3.000
 7LP  H58  N2   C20  117.97  3.000
 7LP  C27  N2   C20  124.48  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
 7LP  CONST_01  C10  C11  C12  C13     0.00   0.0  0
 7LP  CONST_02  C10  C9   C8   C13     0.00   0.0  0
 7LP  CONST_03  C11  C10  C9   C8      0.00   0.0  0
 7LP  CONST_04  C11  C12  C13  C8      0.00   0.0  0
 7LP  CONST_05  C12  C11  C10  C9      0.00   0.0  0
 7LP  CONST_06  C12  C13  C8   C9      0.00   0.0  0
 7LP  CONST_07  C11  C12  C13  C14   180.00   0.0  0
 7LP  CONST_08  C9   C8   C13  C14   180.00   0.0  0
 7LP  CONST_09  H56  C11  C12  C13   180.00   0.0  0
 7LP  CONST_10  H54  C9   C8   C13   180.00   0.0  0
 7LP  CONST_11  H55  C10  C9   C8    180.00   0.0  0
 7LP  CONST_12  H57  C12  C13  C8    180.00   0.0  0
 7LP  CONST_13  H53  C8   C9   C10   180.00   0.0  0
 7LP  CONST_14  C27  N2   C20  C1    180.00   0.0  0
 7LP  CONST_15  C19  N1   C21  O1      0.00   0.0  0
 7LP  CONST_16  C27  N2   C20  O       0.00   0.0  0
 7LP  CONST_17  C19  N1   C21  C22   180.00   0.0  0
 7LP  CONST_18  H58  N2   C20  C1      0.00   0.0  0
 7LP  CONST_19  H40  N1   C21  O1    180.00   0.0  0
 7LP  Var_01    C12  C13  C14  C15   -88.69  30.0  2
 7LP  Var_02    C13  C14  C15  C16   179.68  30.0  3
 7LP  Var_03    H17  C28  O4   C31    76.73  30.0  3
 7LP  Var_04    O    C20  C1   C2    -27.90  30.0  1
 7LP  Var_05    C5   C4   C3   C2   -178.38  30.0  3
 7LP  Var_06    C4   C3   C2   C1   -177.63  30.0  3
 7LP  Var_07    C23  C22  C21  O1     -7.51  30.0  1
 7LP  Var_08    C4   C5   C6   C7   -179.29  30.0  1
 7LP  Var_09    C3   C4   C5   C6   -178.39  30.0  1
 7LP  Var_10    C20  C1   C2   C3   -178.37  30.0  2
 7LP  Var_11    C22  C23  C24  C25   179.36  30.0  3
 7LP  Var_12    C21  C22  C23  C24   179.03  30.0  3
 7LP  Var_13    C18  C19  N1   C21  -177.65  30.0  3
 7LP  Var_14    C17  C18  C19  N1    179.69  30.0  3
 7LP  Var_15    C16  C17  C18  C19  -179.90  30.0  1
 7LP  Var_16    C15  C16  C17  C18   179.54  30.0  3
 7LP  Var_17    C14  C15  C16  C17  -179.70  30.0  1
 7LP  Var_18    H5   C7   C6   C5    -58.42  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
 7LP  chir_01  C27  C28  C26  N2   negativ
 7LP  chir_02  C31  O9   O4   C32  positiv
 7LP  chir_03  C30  O9   C29  C34  positiv
 7LP  chir_04  C34  O7   C30  C33  negativ
 7LP  chir_05  C33  O6   C32  C34  positiv
 7LP  chir_06  C32  O5   C31  C33  negativ
 7LP  chir_07  C26  O3   C27  C25  negativ
 7LP  chir_08  C25  O2   C26  C24  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
 7LP  plan-1  C14  0.020
 7LP  plan-1  C13  0.020
 7LP  plan-1  C8   0.020
 7LP  plan-1  C9   0.020
 7LP  plan-1  C10  0.020
 7LP  plan-1  C11  0.020
 7LP  plan-1  C12  0.020
 7LP  plan-1  H53  0.020
 7LP  plan-1  H54  0.020
 7LP  plan-1  H55  0.020
 7LP  plan-1  H56  0.020
 7LP  plan-1  H57  0.020
 7LP  plan-2  O1   0.020
 7LP  plan-2  C22  0.020
 7LP  plan-2  C21  0.020
 7LP  plan-2  N1   0.020
 7LP  plan-2  C19  0.020
 7LP  plan-2  H40  0.020
 7LP  plan-3  C1   0.020
 7LP  plan-3  C20  0.020
 7LP  plan-3  O    0.020
 7LP  plan-3  C27  0.020
 7LP  plan-3  N2   0.020
 7LP  plan-3  H58  0.020

