# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 04:29:02 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: methyl (6-{[(2R)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1H-indol-1-yl)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Cn1ccc2ccc(OC[C@H]3CNCC(=O)N3c4ccc(OCCCOCc5ccccc5OC)cc4)cc12
#
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
 4LG  4LG  'methyl (6-{[(2R)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1H-indol-1-yl)acetate'  ligand  80  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4LG
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
 4LG  C1    C  CH3   0  -0.435   -9.9382   3.0628   1.1690
 4LG  O1    O  O2    0  -0.470   -8.9859   2.0767   0.8248
 4LG  C2    C  CR6   0   0.369   -9.4130   0.9293   0.2595
 4LG  C3    C  CR6   0  -0.079   -8.4125  -0.0155  -0.0172
 4LG  C4    C  CH2   0  -0.136   -6.9878   0.3155   0.3332
 4LG  O2    O  O2    0  -0.490   -6.1510  -0.7587   0.0060
 4LG  C5    C  CR16  0  -0.383  -10.7425   0.6587  -0.0452
 4LG  C6    C  CR16  0  -0.254  -11.0820  -0.5566  -0.6314
 4LG  C7    C  CR16  0  -0.271  -10.1061  -1.4954  -0.9119
 4LG  C8    C  CR16  0  -0.297   -8.7773  -1.2179  -0.6027
 4LG  C9    C  CR6   0   0.395    3.7629   0.5093  -1.2839
 4LG  C10   C  CR16  0  -0.429    3.7836   1.5897  -0.4134
 4LG  C11   C  CR56  0   0.404    3.3603   2.8193  -0.9047
 4LG  C12   C  CR56  0   0.040    2.9182   2.9964  -2.2337
 4LG  C13   C  CR16  0  -0.333    2.9034   1.8898  -3.0812
 4LG  C14   C  CR16  0  -0.389    3.3226   0.6580  -2.6118
 4LG  N1    N  NR5   0  -0.524    3.2681   4.0280  -0.2725
 4LG  C15   C  CR15  0  -0.029    2.8111   4.9644  -1.1709
 4LG  C16   C  CR15  0  -0.416    2.5752   4.3800  -2.3755
 4LG  C17   C  CH2   0  -0.468    3.7091   4.3031   1.0582
 4LG  C18   C  C     0   0.589    5.2131   4.4911   1.1303
 4LG  O3    O  O2    0  -0.449    5.5982   4.6749   2.3802
 4LG  O4    O  O     0  -0.432    5.9470   4.4801   0.1790
 4LG  C19   C  CH3   0  -0.424    6.9929   4.8859   2.6177
 4LG  C20   C  CH1   0  -0.090    4.4935  -3.0254  -0.6946
 4LG  C21   C  CH2   0  -0.313    5.9764  -2.9768  -0.3663
 4LG  N2    N  NH1   0  -0.604    6.2685  -4.0304   0.5780
 4LG  C22   C  CH2   0  -0.411    5.6753  -3.7043   1.8532
 4LG  C23   C  C     0   0.517    4.1867  -3.4628   1.7463
 4LG  N3    N  NT    0  -0.569    3.6933  -3.1257   0.5304
 4LG  C24   C  CH2   0  -0.219    4.0662  -1.8392  -1.5408
 4LG  O6    O  O2    0  -0.479    4.1982  -0.6656  -0.7733
 4LG  C25   C  CR16  0  -0.255    1.5319  -4.0283  -0.1449
 4LG  C26   C  CR6   0   0.275    2.2825  -2.9916   0.3990
 4LG  C27   C  CR16  0  -0.233    1.6417  -1.8262   0.7854
 4LG  C28   C  CR16  0  -0.390    0.2683  -1.6853   0.6374
 4LG  C29   C  CR6   0   0.390   -0.4799  -2.7238   0.0867
 4LG  C30   C  CR16  0  -0.352    0.1650  -3.8981  -0.3062
 4LG  O7    O  O2    0  -0.474   -1.8120  -2.6834  -0.1016
 4LG  C31   C  CH2   0  -0.178   -2.5194  -1.5091   0.2592
 4LG  C32   C  CH2   0  -0.502   -3.9842  -1.7333  -0.0544
 4LG  C33   C  CH2   0  -0.124   -4.8018  -0.5099   0.3134
 4LG  H11   H  HCH3  0   0.229  -10.4708   3.4389   0.2918
 4LG  H12   H  HCH3  0   0.229  -10.6688   2.6886   1.8906
 4LG  H13A  H  HCH3  0   0.260   -9.3854   3.8819   1.6221
 4LG  H41   H  HCH2  0   0.218   -6.9121   0.5511   1.4055
 4LG  H42   H  HCH2  0   0.218   -6.6732   1.2261  -0.1990
 4LG  H5    H  HCR6  0   0.277  -11.5222   1.3785   0.1647
 4LG  H6    H  HCR6  0   0.256  -12.1195  -0.7588  -0.8642
 4LG  H7    H  HCR6  0   0.249  -10.3694  -2.4401  -1.3686
 4LG  H8    H  HCR6  0   0.252   -8.0181  -1.9555  -0.8228
 4LG  H10   H  HCR6  0   0.264    4.1219   1.4555   0.6070
 4LG  H13   H  HCR6  0   0.253    2.5697   1.9841  -4.1071
 4LG  H14   H  HCR6  0   0.272    3.3114  -0.1851  -3.2881
 4LG  H15   H  HCR5  0   0.285    2.6811   5.9900  -0.8626
 4LG  H16   H  HCR5  0   0.249    2.1976   4.8710  -3.2581
 4LG  H171  H  HCH2  0   0.308    3.4061   3.5020   1.7369
 4LG  H172  H  HCH2  0   0.323    3.2196   5.2087   1.4220
 4LG  H191  H  HCH3  0   0.255    7.0949   5.0253   3.6895
 4LG  H192  H  HCH3  0   0.243    7.5808   4.0237   2.3056
 4LG  H193  H  HCH3  0   0.243    7.3513   5.7745   2.0994
 4LG  H20   H  HCH1  0   0.265    4.3134  -3.9150  -1.3098
 4LG  H211  H  HCH2  0   0.258    6.5322  -3.1438  -1.2893
 4LG  H212  H  HCH2  0   0.219    6.2519  -1.9811   0.0114
 4LG  HN2   H  HNH1  0   0.369    7.2682  -4.1347   0.6877
 4LG  H221  H  HCH2  0   0.272    5.8209  -4.5230   2.5587
 4LG  H222  H  HCH2  0   0.242    6.1062  -2.8016   2.3172
 4LG  H241  H  HCH2  0   0.248    3.0351  -1.9670  -1.8863
 4LG  H242  H  HCH2  0   0.247    4.7069  -1.8125  -2.4306
 4LG  H25   H  HCR6  0   0.264    2.0185  -4.9470  -0.4488
 4LG  H27   H  HCR6  0   0.259    2.2118  -1.0090   1.2060
 4LG  H28   H  HCR6  0   0.282   -0.1944  -0.7619   0.9573
 4LG  H30   H  HCR6  0   0.265   -0.4124  -4.7089  -0.7325
 4LG  H311  H  HCH2  0   0.226   -2.3873  -1.2958   1.3259
 4LG  H312  H  HCH2  0   0.226   -2.1369  -0.6467  -0.2992
 4LG  H321  H  HCH2  0   0.243   -4.1035  -1.9473  -1.1195
 4LG  H322  H  HCH2  0   0.243   -4.3509  -2.5993   0.5028
 4LG  H331  H  HCH2  0   0.203   -4.6862  -0.2838   1.3834
 4LG  H332  H  HCH2  0   0.203   -4.4365   0.3699  -0.2358
 4LG  O5    O  O     0  -0.495    3.4741  -3.5492   2.7350

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
 4LG  C1   O1    single    1.413  0.020  1.413
 4LG  C1   H11   single    0.970  0.020  1.090
 4LG  C1   H12   single    0.970  0.020  1.090
 4LG  C1   H13A  single    0.970  0.020  1.090
 4LG  O1   C2    single    1.349  0.020  1.349
 4LG  C2   C3    aromatic  1.404  0.020  1.404
 4LG  C2   C5    aromatic  1.391  0.020  1.391
 4LG  C3   C4    single    1.504  0.020  1.504
 4LG  C3   C8    aromatic  1.386  0.020  1.386
 4LG  C4   O2    single    1.400  0.020  1.400
 4LG  C4   H41   single    0.970  0.020  1.090
 4LG  C4   H42   single    0.970  0.020  1.090
 4LG  O2   C33   single    1.406  0.020  1.406
 4LG  C5   C6    aromatic  1.391  0.020  1.391
 4LG  C5   H5    single    0.930  0.020  1.080
 4LG  C6   C7    aromatic  1.383  0.020  1.383
 4LG  C6   H6    single    0.930  0.020  1.080
 4LG  C7   C8    aromatic  1.392  0.020  1.392
 4LG  C7   H7    single    0.930  0.020  1.080
 4LG  C8   H8    single    0.930  0.020  1.080
 4LG  C9   C10   aromatic  1.388  0.020  1.388
 4LG  C9   C14   aromatic  1.407  0.020  1.407
 4LG  C9   O6    single    1.353  0.020  1.353
 4LG  C10  C11   aromatic  1.390  0.020  1.390
 4LG  C10  H10   single    0.930  0.020  1.080
 4LG  C11  C12   aromatic  1.412  0.020  1.412
 4LG  C11  N1    aromatic  1.367  0.020  1.367
 4LG  C12  C13   aromatic  1.394  0.020  1.394
 4LG  C12  C16   aromatic  1.433  0.020  1.433
 4LG  C13  C14   aromatic  1.383  0.020  1.383
 4LG  C13  H13   single    0.930  0.020  1.080
 4LG  C14  H14   single    0.930  0.020  1.080
 4LG  N1   C15   aromatic  1.376  0.020  1.376
 4LG  N1   C17   single    1.429  0.020  1.429
 4LG  C15  C16   aromatic  1.360  0.020  1.360
 4LG  C15  H15   single    0.930  0.020  1.080
 4LG  C16  H16   single    0.930  0.020  1.080
 4LG  C17  C18   single    1.517  0.020  1.517
 4LG  C17  H171  single    0.970  0.020  1.090
 4LG  C17  H172  single    0.970  0.020  1.090
 4LG  C18  O3    single    1.321  0.020  1.321
 4LG  C18  O4    double    1.202  0.020  1.202
 4LG  O3   C19   single    1.430  0.020  1.430
 4LG  C19  H191  single    0.970  0.020  1.090
 4LG  C19  H192  single    0.970  0.020  1.090
 4LG  C19  H193  single    0.970  0.020  1.090
 4LG  C20  C21   single    1.520  0.020  1.520
 4LG  C20  N3    single    1.467  0.020  1.467
 4LG  C20  C24   single    1.518  0.020  1.518
 4LG  C20  H20   single    0.970  0.020  1.090
 4LG  C21  N2    single    1.445  0.020  1.445
 4LG  C21  H211  single    0.970  0.020  1.090
 4LG  C21  H212  single    0.970  0.020  1.090
 4LG  N2   C22   single    1.444  0.020  1.444
 4LG  N2   HN2   single    0.890  0.020  1.040
 4LG  C22  C23   single    1.512  0.020  1.512
 4LG  C22  H221  single    0.970  0.020  1.090
 4LG  C22  H222  single    0.970  0.020  1.090
 4LG  C23  N3    single    1.355  0.020  1.355
 4LG  C23  O5    double    1.222  0.020  1.222
 4LG  N3   C26   single    1.423  0.020  1.423
 4LG  C24  O6    single    1.409  0.020  1.409
 4LG  C24  H241  single    0.970  0.020  1.090
 4LG  C24  H242  single    0.970  0.020  1.090
 4LG  C25  C26   aromatic  1.391  0.020  1.391
 4LG  C25  C30   aromatic  1.383  0.020  1.383
 4LG  C25  H25   single    0.930  0.020  1.080
 4LG  C26  C27   aromatic  1.385  0.020  1.385
 4LG  C27  C28   aromatic  1.388  0.020  1.388
 4LG  C27  H27   single    0.930  0.020  1.080
 4LG  C28  C29   aromatic  1.393  0.020  1.393
 4LG  C28  H28   single    0.930  0.020  1.080
 4LG  C29  C30   aromatic  1.396  0.020  1.396
 4LG  C29  O7    single    1.346  0.020  1.346
 4LG  C30  H30   single    0.930  0.020  1.080
 4LG  O7   C31   single    1.418  0.020  1.418
 4LG  C31  C32   single    1.515  0.020  1.515
 4LG  C31  H311  single    0.970  0.020  1.090
 4LG  C31  H312  single    0.970  0.020  1.090
 4LG  C32  C33   single    1.517  0.020  1.517
 4LG  C32  H321  single    0.970  0.020  1.090
 4LG  C32  H322  single    0.970  0.020  1.090
 4LG  C33  H331  single    0.970  0.020  1.090
 4LG  C33  H332  single    0.970  0.020  1.090

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
 4LG  H13A  C1   H12   108.83  3.000
 4LG  H13A  C1   H11   108.84  3.000
 4LG  H12   C1   H11   108.78  3.000
 4LG  H13A  C1   O1    106.53  3.000
 4LG  H12   C1   O1    111.86  3.000
 4LG  H11   C1   O1    111.90  3.000
 4LG  C2    O1   C1    118.83  3.000
 4LG  C5    C2   C3    120.48  3.000
 4LG  C5    C2   O1    124.08  3.000
 4LG  C3    C2   O1    115.44  3.000
 4LG  C8    C3   C4    122.59  3.000
 4LG  C8    C3   C2    118.65  3.000
 4LG  C4    C3   C2    118.76  3.000
 4LG  H42   C4   H41   105.93  3.000
 4LG  H42   C4   O2    110.54  3.000
 4LG  H41   C4   O2    110.54  3.000
 4LG  H42   C4   C3    109.89  3.000
 4LG  H41   C4   C3    109.83  3.000
 4LG  O2    C4   C3    110.04  3.000
 4LG  C33   O2   C4    112.74  3.000
 4LG  H5    C5   C6    119.15  3.000
 4LG  H5    C5   C2    121.13  3.000
 4LG  C6    C5   C2    119.72  3.000
 4LG  H6    C6   C7    120.40  3.000
 4LG  H6    C6   C5    119.20  3.000
 4LG  C7    C6   C5    120.41  3.000
 4LG  H7    C7   C8    120.01  3.000
 4LG  H7    C7   C6    120.44  3.000
 4LG  C8    C7   C6    119.55  3.000
 4LG  H8    C8   C7    119.28  3.000
 4LG  H8    C8   C3    119.53  3.000
 4LG  C7    C8   C3    121.19  3.000
 4LG  O6    C9   C14   123.28  3.000
 4LG  O6    C9   C10   115.76  3.000
 4LG  C14   C9   C10   120.97  3.000
 4LG  H10   C10  C11   122.51  3.000
 4LG  H10   C10  C9    119.94  3.000
 4LG  C11   C10  C9    117.54  3.000
 4LG  N1    C11  C12   107.66  3.000
 4LG  N1    C11  C10   129.72  3.000
 4LG  C12   C11  C10   122.62  3.000
 4LG  C16   C12  C13   134.75  3.000
 4LG  C16   C12  C11   106.81  3.000
 4LG  C13   C12  C11   118.43  3.000
 4LG  H13   C13  C14   119.50  3.000
 4LG  H13   C13  C12   120.67  3.000
 4LG  C14   C13  C12   119.83  3.000
 4LG  H14   C14  C13   118.63  3.000
 4LG  H14   C14  C9    120.75  3.000
 4LG  C13   C14  C9    120.62  3.000
 4LG  C17   N1   C15   125.43  3.000
 4LG  C17   N1   C11   125.46  3.000
 4LG  C15   N1   C11   108.79  3.000
 4LG  H15   C15  C16   129.87  3.000
 4LG  H15   C15  N1    120.03  3.000
 4LG  C16   C15  N1    110.10  3.000
 4LG  H16   C16  C15   126.18  3.000
 4LG  H16   C16  C12   127.21  3.000
 4LG  C15   C16  C12   106.62  3.000
 4LG  H172  C17  H171  106.07  3.000
 4LG  H172  C17  C18   109.01  3.000
 4LG  H171  C17  C18   109.64  3.000
 4LG  H172  C17  N1    109.37  3.000
 4LG  H171  C17  N1    110.59  3.000
 4LG  C18   C17  N1    111.97  3.000
 4LG  O4    C18  O3    124.92  3.000
 4LG  O4    C18  C17   124.52  3.000
 4LG  O3    C18  C17   110.56  3.000
 4LG  C19   O3   C18   117.52  3.000
 4LG  H193  C19  H192  109.37  3.000
 4LG  H193  C19  H191  109.52  3.000
 4LG  H192  C19  H191  109.50  3.000
 4LG  H193  C19  O3    111.23  3.000
 4LG  H192  C19  O3    111.21  3.000
 4LG  H191  C19  O3    105.93  3.000
 4LG  H20   C20  C24   105.95  3.000
 4LG  H20   C20  N3    108.88  3.000
 4LG  C24   C20  N3    111.43  3.000
 4LG  H20   C20  C21   107.91  3.000
 4LG  C24   C20  C21   111.72  3.000
 4LG  N3    C20  C21   110.75  3.000
 4LG  H212  C21  H211  107.57  3.000
 4LG  H212  C21  N2    112.64  3.000
 4LG  H211  C21  N2    109.79  3.000
 4LG  H212  C21  C20   110.33  3.000
 4LG  H211  C21  C20   108.04  3.000
 4LG  N2    C21  C20   108.37  3.000
 4LG  HN2   N2   C22   109.50  3.000
 4LG  HN2   N2   C21   110.24  3.000
 4LG  C22   N2   C21   109.24  3.000
 4LG  H222  C22  H221  106.87  3.000
 4LG  H222  C22  C23   106.48  3.000
 4LG  H221  C22  C23   107.29  3.000
 4LG  H222  C22  N2    113.33  3.000
 4LG  H221  C22  N2    110.30  3.000
 4LG  C23   C22  N2    112.22  3.000
 4LG  O5    C23  N3    122.10  3.000
 4LG  O5    C23  C22   120.38  3.000
 4LG  N3    C23  C22   117.50  3.000
 4LG  C26   N3   C23   117.86  3.000
 4LG  C26   N3   C20   117.22  3.000
 4LG  C23   N3   C20   124.60  3.000
 4LG  H242  C24  H241  107.28  3.000
 4LG  H242  C24  O6    111.53  3.000
 4LG  H241  C24  O6    110.94  3.000
 4LG  H242  C24  C20   107.86  3.000
 4LG  H241  C24  C20   110.47  3.000
 4LG  O6    C24  C20   108.72  3.000
 4LG  C24   O6   C9    119.20  3.000
 4LG  H25   C25  C30   119.43  3.000
 4LG  H25   C25  C26   119.97  3.000
 4LG  C30   C25  C26   120.60  3.000
 4LG  C27   C26  C25   119.12  3.000
 4LG  C27   C26  N3    120.81  3.000
 4LG  C25   C26  N3    120.06  3.000
 4LG  H27   C27  C28   119.09  3.000
 4LG  H27   C27  C26   120.03  3.000
 4LG  C28   C27  C26   120.88  3.000
 4LG  H28   C28  C29   121.58  3.000
 4LG  H28   C28  C27   118.58  3.000
 4LG  C29   C28  C27   119.85  3.000
 4LG  O7    C29  C30   116.30  3.000
 4LG  O7    C29  C28   124.36  3.000
 4LG  C30   C29  C28   119.34  3.000
 4LG  H30   C30  C29   119.62  3.000
 4LG  H30   C30  C25   120.17  3.000
 4LG  C29   C30  C25   120.20  3.000
 4LG  C31   O7   C29   118.89  3.000
 4LG  H312  C31  H311  107.50  3.000
 4LG  H312  C31  C32   110.39  3.000
 4LG  H311  C31  C32   110.30  3.000
 4LG  H312  C31  O7    110.36  3.000
 4LG  H311  C31  O7    110.42  3.000
 4LG  C32   C31  O7    107.90  3.000
 4LG  H322  C32  H321  107.76  3.000
 4LG  H322  C32  C33   109.54  3.000
 4LG  H321  C32  C33   109.60  3.000
 4LG  H322  C32  C31   109.65  3.000
 4LG  H321  C32  C31   109.65  3.000
 4LG  C33   C32  C31   110.59  3.000
 4LG  H332  C33  H331  106.65  3.000
 4LG  H332  C33  C32   110.19  3.000
 4LG  H331  C33  C32   110.19  3.000
 4LG  H332  C33  O2    110.56  3.000
 4LG  H331  C33  O2    110.49  3.000
 4LG  C32   C33  O2    108.76  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
 4LG  CONST_01  C7    C8   C3   C2      0.00   0.0  0
 4LG  CONST_02  C7    C6   C5   C2      0.00   0.0  0
 4LG  CONST_03  C6    C5   C2   C3      0.00   0.0  0
 4LG  CONST_04  C6    C7   C8   C3      0.00   0.0  0
 4LG  CONST_05  C8    C3   C2   C5      0.00   0.0  0
 4LG  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 4LG  CONST_07  C12   C11  C10  C9      0.00   0.0  0
 4LG  CONST_08  N1    C11  C10  C9    180.00   0.0  0
 4LG  CONST_09  C12   C13  C14  C9      0.00   0.0  0
 4LG  CONST_10  C13   C14  C9   C10     0.00   0.0  0
 4LG  CONST_11  C13   C12  C11  C10     0.00   0.0  0
 4LG  CONST_12  C16   C12  C11  C10   180.00   0.0  0
 4LG  CONST_13  C15   N1   C11  C10   180.00   0.0  0
 4LG  CONST_14  C14   C9   C10  C11     0.00   0.0  0
 4LG  CONST_15  C14   C13  C12  C11     0.00   0.0  0
 4LG  CONST_16  C15   C16  C12  C11     0.00   0.0  0
 4LG  CONST_17  C16   C15  N1   C11     0.00   0.0  0
 4LG  CONST_18  C15   N1   C11  C12     0.00   0.0  0
 4LG  CONST_19  N1    C15  C16  C12     0.00   0.0  0
 4LG  CONST_20  N1    C11  C12  C13   180.00   0.0  0
 4LG  CONST_21  C15   C16  C12  C13   180.00   0.0  0
 4LG  CONST_22  C16   C12  C13  C14   180.00   0.0  0
 4LG  CONST_23  C16   C12  C11  N1      0.00   0.0  0
 4LG  CONST_24  C28   C27  C26  C25     0.00   0.0  0
 4LG  CONST_25  C28   C29  C30  C25     0.00   0.0  0
 4LG  CONST_26  C29   C30  C25  C26     0.00   0.0  0
 4LG  CONST_27  C29   C28  C27  C26     0.00   0.0  0
 4LG  CONST_28  C30   C25  C26  C27     0.00   0.0  0
 4LG  CONST_29  C30   C29  C28  C27     0.00   0.0  0
 4LG  CONST_30  C30   C25  C26  N3    180.00   0.0  0
 4LG  CONST_31  C28   C27  C26  N3    180.00   0.0  0
 4LG  CONST_32  C22   C23  N3   C20     0.00   0.0  0
 4LG  CONST_33  C26   N3   C23  C22   180.00   0.0  0
 4LG  CONST_34  C8    C3   C2   O1    180.00   0.0  0
 4LG  CONST_35  C6    C5   C2   O1    180.00   0.0  0
 4LG  CONST_36  C5    C2   C3   C4    180.00   0.0  0
 4LG  CONST_37  C7    C8   C3   C4    180.00   0.0  0
 4LG  CONST_38  C17   N1   C11  C10     0.00   0.0  0
 4LG  CONST_39  O6    C9   C10  C11   180.00   0.0  0
 4LG  CONST_40  C17   N1   C11  C12   180.00   0.0  0
 4LG  CONST_41  O6    C9   C14  C13   180.00   0.0  0
 4LG  CONST_42  C17   N1   C15  C16   180.00   0.0  0
 4LG  CONST_43  O7    C29  C30  C25   180.00   0.0  0
 4LG  CONST_44  O7    C29  C28  C27   180.00   0.0  0
 4LG  CONST_45  O5    C23  N3   C20   180.00   0.0  0
 4LG  CONST_46  C26   N3   C23  O5      0.00   0.0  0
 4LG  CONST_47  H8    C8   C3   C2    180.00   0.0  0
 4LG  CONST_48  H6    C6   C5   C2    180.00   0.0  0
 4LG  CONST_49  H5    C5   C2   C3    180.00   0.0  0
 4LG  CONST_50  H7    C7   C8   C3    180.00   0.0  0
 4LG  CONST_51  H13   C13  C14  C9    180.00   0.0  0
 4LG  CONST_52  H14   C14  C9   C10   180.00   0.0  0
 4LG  CONST_53  H16   C16  C12  C11   180.00   0.0  0
 4LG  CONST_54  H15   C15  N1   C11   180.00   0.0  0
 4LG  CONST_55  H10   C10  C11  C12   180.00   0.0  0
 4LG  CONST_56  H25   C25  C26  N3      0.00   0.0  0
 4LG  CONST_57  H27   C27  C26  N3      0.00   0.0  0
 4LG  CONST_58  H30   C30  C25  C26   180.00   0.0  0
 4LG  CONST_59  H28   C28  C27  C26   180.00   0.0  0
 4LG  Var_01    C22   N2   C21  C20   -69.97  30.0  1
 4LG  Var_02    C25   C26  N3   C20    74.15  30.0  2
 4LG  Var_03    C23   C22  N2   C21    56.18  30.0  1
 4LG  Var_04    N3    C23  C22  N2    -21.96  30.0  1
 4LG  Var_05    C3    C2   O1   C1   -178.21  30.0  2
 4LG  Var_06    O2    C4   C3   C2    178.81  30.0  2
 4LG  Var_07    C20   C24  O6   C9   -174.28  30.0  2
 4LG  Var_08    C18   C17  N1   C11    78.36  30.0  2
 4LG  Var_09    O3    C18  C17  N1   -176.77  30.0  3
 4LG  Var_10    C32   C31  O7   C29  -179.97  30.0  3
 4LG  Var_11    H11   C1   O1   C2    -62.30  30.0  3
 4LG  Var_12    C32   C33  O2   C4    179.08  30.0  3
 4LG  Var_13    C31   C32  C33  O2    179.94  30.0  2
 4LG  Var_14    C33   C32  C31  O7    179.84  30.0  3
 4LG  Var_15    H191  C19  O3   C18   179.34  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
 4LG  chir_01  C20  C21  N3  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
 4LG  plan-1  O1   0.020
 4LG  plan-1  C2   0.020
 4LG  plan-1  C3   0.020
 4LG  plan-1  C4   0.020
 4LG  plan-1  C5   0.020
 4LG  plan-1  C6   0.020
 4LG  plan-1  C7   0.020
 4LG  plan-1  C8   0.020
 4LG  plan-1  H5   0.020
 4LG  plan-1  H6   0.020
 4LG  plan-1  H7   0.020
 4LG  plan-1  H8   0.020
 4LG  plan-2  N3   0.020
 4LG  plan-2  C25  0.020
 4LG  plan-2  C26  0.020
 4LG  plan-2  C27  0.020
 4LG  plan-2  C28  0.020
 4LG  plan-2  C29  0.020
 4LG  plan-2  C30  0.020
 4LG  plan-2  O7   0.020
 4LG  plan-2  H25  0.020
 4LG  plan-2  H27  0.020
 4LG  plan-2  H28  0.020
 4LG  plan-2  H30  0.020
 4LG  plan-3  C9   0.020
 4LG  plan-3  C10  0.020
 4LG  plan-3  C11  0.020
 4LG  plan-3  C12  0.020
 4LG  plan-3  C13  0.020
 4LG  plan-3  C14  0.020
 4LG  plan-3  N1   0.020
 4LG  plan-3  C15  0.020
 4LG  plan-3  C16  0.020
 4LG  plan-3  C17  0.020
 4LG  plan-3  O6   0.020
 4LG  plan-3  H10  0.020
 4LG  plan-3  H13  0.020
 4LG  plan-3  H14  0.020
 4LG  plan-3  H15  0.020
 4LG  plan-3  H16  0.020
 4LG  plan-4  C20  0.020
 4LG  plan-4  C22  0.020
 4LG  plan-4  C23  0.020
 4LG  plan-4  N3   0.020
 4LG  plan-4  C26  0.020
 4LG  plan-4  O5   0.020
 4LG  plan-5  C17  0.020
 4LG  plan-5  C18  0.020
 4LG  plan-5  O3   0.020
 4LG  plan-5  O4   0.020

