# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:46:02 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (5-{[(2R)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1H-indol-1-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COc4ccc5n(CC(O)=O)ccc5c4
#
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
 3LG  3LG  '(5-{[(2R)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1H-indol-1-yl)acetic acid'  ligand  77  42  .  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_3LG
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
 3LG  C1    C  CH3   0  -0.435  16.5401  46.3145  125.9371
 3LG  O1    O  O2    0  -0.475  17.3270  46.4572  127.1026
 3LG  C2    C  CR6   0   0.380  18.6404  46.7323  126.9648
 3LG  C3    C  CR6   0  -0.079  19.4018  46.6702  128.1413
 3LG  C4    C  CH2   0  -0.204  18.7295  46.3216  129.4499
 3LG  O2    O  O2    0  -0.488  19.6376  46.0071  130.4713
 3LG  C5    C  CR16  0  -0.376  19.2398  47.0547  125.7514
 3LG  C6    C  CR16  0  -0.254  20.6029  47.3237  125.7036
 3LG  C7    C  CR16  0  -0.279  21.3662  47.2746  126.8574
 3LG  C8    C  CR16  0  -0.276  20.7571  46.9544  128.0671
 3LG  C20   C  CH1   0  -0.097  16.6743  36.7389  127.8854
 3LG  C21   C  CH2   0  -0.339  16.3558  35.2757  127.5968
 3LG  N2    N  NH1   0  -0.576  16.0799  34.5058  128.7855
 3LG  C22   C  CH2   0  -0.433  17.2363  34.5104  129.6481
 3LG  C23   C  C     0   0.507  17.9270  35.8463  129.8529
 3LG  N3    N  NT    0  -0.586  17.6385  36.8512  128.9891
 3LG  C24   C  CH2   0  -0.195  17.1934  37.3911  126.6097
 3LG  O6    O  O2    0  -0.498  16.9476  38.7807  126.6363
 3LG  C25   C  CR16  0  -0.247  19.5051  38.4253  128.8107
 3LG  C26   C  CR6   0   0.307  18.2271  38.1228  129.2655
 3LG  C27   C  CR16  0  -0.259  17.5479  39.0605  130.0250
 3LG  C28   C  CR16  0  -0.373  18.1422  40.2686  130.3667
 3LG  C29   C  CR6   0   0.410  19.4447  40.5434  129.9550
 3LG  C30   C  CR16  0  -0.329  20.1094  39.6216  129.1473
 3LG  O7    O  O2    0  -0.480  20.1327  41.6540  130.2872
 3LG  C31   C  CH2   0  -0.219  19.8042  42.3745  131.4672
 3LG  C32   C  CH2   0  -0.482  19.1588  43.7165  131.1754
 3LG  C33   C  CH2   0  -0.175  20.1104  44.6724  130.4655
 3LG  N1    N  NR5   0  -0.536  20.6998  42.6435  125.7280
 3LG  C9    C  CR56  0   0.375  19.8859  41.5403  125.8116
 3LG  C10   C  CR56  0   0.096  18.7957  41.8731  126.6407
 3LG  C11   C  CR15  0  -0.418  18.9928  43.2249  127.0558
 3LG  C12   C  CR15  0   0.005  20.1594  43.6438  126.4911
 3LG  C13   C  CR16  0  -0.302  19.9957  40.2894  125.2201
 3LG  C14   C  CR16  0  -0.382  19.0025  39.3597  125.4757
 3LG  C15   C  CR6   0   0.398  17.9326  39.6663  126.3338
 3LG  C16   C  CR16  0  -0.435  17.8155  40.9190  126.9054
 3LG  C18   C  C     0   0.540  23.1192  42.0504  125.7780
 3LG  O3    O  O     0  -0.447  24.1801  41.8564  125.2401
 3LG  O4    O  OH1   0  -0.562  22.8523  41.7612  127.0361
 3LG  H11A  H  HCH3  0   0.229  16.4534  47.2536  125.3849
 3LG  H12A  H  HCH3  0   0.227  16.9433  45.5470  125.2713
 3LG  H13A  H  HCH3  0   0.259  15.5496  46.0111  126.2667
 3LG  H41   H  HCH2  0   0.255  18.1486  47.1808  129.8000
 3LG  H42   H  HCH2  0   0.222  18.0043  45.5131  129.2966
 3LG  H5    H  HCR6  0   0.277  18.6626  47.0954  124.8375
 3LG  H6    H  HCR6  0   0.256  21.0599  47.5700  124.7540
 3LG  H7    H  HCR6  0   0.250  22.4274  47.4821  126.8242
 3LG  H8    H  HCR6  0   0.252  21.3583  46.9149  128.9661
 3LG  H20   H  HCH1  0   0.255  15.7444  37.2432  128.1762
 3LG  H211  H  HCH2  0   0.263  15.4990  35.2390  126.9226
 3LG  H212  H  HCH2  0   0.242  17.1964  34.8077  127.0724
 3LG  HN2   H  HNH1  0   0.356  15.2854  34.9025  129.2729
 3LG  H221  H  HCH2  0   0.276  16.9677  34.1272  130.6332
 3LG  H222  H  HCH2  0   0.266  17.9923  33.8255  129.2471
 3LG  H241  H  HCH2  0   0.241  16.6681  36.9570  125.7523
 3LG  H242  H  HCH2  0   0.237  18.2537  37.1523  126.4902
 3LG  H25   H  HCR6  0   0.251  20.0428  37.7091  128.2024
 3LG  H27   H  HCR6  0   0.254  16.5441  38.8471  130.3717
 3LG  H28   H  HCR6  0   0.269  17.5769  40.9774  130.9574
 3LG  H30   H  HCR6  0   0.250  21.1020  39.8542  128.7841
 3LG  H311  H  HCH2  0   0.242  19.1683  41.7830  132.1299
 3LG  H312  H  HCH2  0   0.243  20.7473  42.5364  131.9981
 3LG  H321  H  HCH2  0   0.237  18.8791  44.1525  132.1388
 3LG  H322  H  HCH2  0   0.235  18.2332  43.5804  130.6081
 3LG  H331  H  HCH2  0   0.229  20.3187  44.3238  129.4472
 3LG  H332  H  HCH2  0   0.225  21.0639  44.6876  131.0007
 3LG  H11   H  HCR5  0   0.232  18.3423  43.8083  127.6858
 3LG  H12   H  HCR5  0   0.281  20.6536  44.6005  126.5633
 3LG  H13   H  HCR6  0   0.260  20.8217  40.0314  124.5687
 3LG  H14   H  HCR6  0   0.263  19.0677  38.3899  124.9999
 3LG  H16   H  HCR6  0   0.236  16.9952  41.1313  127.5794
 3LG  H171  H  HCH2  0   0.314  22.2246  43.7379  124.8677
 3LG  H172  H  HCH2  0   0.305  21.8773  42.2328  124.0628
 3LG  HO4   H  HOH1  0   0.485  23.6332  41.3743  127.4612
 3LG  O5    O  O     0  -0.499  18.7315  35.9816  130.7632
 3LG  C17   C  CH2   0  -0.456  21.9553  42.6947  125.0491

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
 3LG  C1   O1    single    1.413  0.020  1.413
 3LG  C1   H11A  single    0.970  0.020  1.090
 3LG  C1   H12A  single    0.970  0.020  1.090
 3LG  C1   H13A  single    0.970  0.020  1.090
 3LG  O1   C2    single    1.349  0.020  1.349
 3LG  C2   C3    aromatic  1.403  0.020  1.403
 3LG  C2   C5    aromatic  1.391  0.020  1.391
 3LG  C3   C4    single    1.512  0.020  1.512
 3LG  C3   C8    aromatic  1.387  0.020  1.387
 3LG  C4   O2    single    1.402  0.020  1.402
 3LG  C4   H41   single    0.970  0.020  1.090
 3LG  C4   H42   single    0.970  0.020  1.090
 3LG  O2   C33   single    1.416  0.020  1.416
 3LG  C5   C6    aromatic  1.390  0.020  1.390
 3LG  C5   H5    single    0.930  0.020  1.080
 3LG  C6   C7    aromatic  1.384  0.020  1.384
 3LG  C6   H6    single    0.930  0.020  1.080
 3LG  C7   C8    aromatic  1.392  0.020  1.392
 3LG  C7   H7    single    0.930  0.020  1.080
 3LG  C8   H8    single    0.930  0.020  1.080
 3LG  C20  C21   single    1.525  0.020  1.525
 3LG  C20  N3    single    1.470  0.020  1.470
 3LG  C20  C24   single    1.524  0.020  1.524
 3LG  C20  H20   single    0.970  0.020  1.090
 3LG  C21  N2    single    1.443  0.020  1.443
 3LG  C21  H211  single    0.970  0.020  1.090
 3LG  C21  H212  single    0.970  0.020  1.090
 3LG  N2   C22   single    1.443  0.020  1.443
 3LG  N2   HN2   single    0.890  0.020  1.040
 3LG  C22  C23   single    1.518  0.020  1.518
 3LG  C22  H221  single    0.970  0.020  1.090
 3LG  C22  H222  single    0.970  0.020  1.090
 3LG  C23  N3    single    1.356  0.020  1.356
 3LG  C23  O5    double    1.222  0.020  1.222
 3LG  N3   C26   single    1.428  0.020  1.428
 3LG  C24  O6    single    1.411  0.020  1.411
 3LG  C24  H241  single    0.970  0.020  1.090
 3LG  C24  H242  single    0.970  0.020  1.090
 3LG  O6   C15   single    1.359  0.020  1.359
 3LG  C25  C26   aromatic  1.390  0.020  1.390
 3LG  C25  C30   aromatic  1.382  0.020  1.382
 3LG  C25  H25   single    0.930  0.020  1.080
 3LG  C26  C27   aromatic  1.385  0.020  1.385
 3LG  C27  C28   aromatic  1.389  0.020  1.389
 3LG  C27  H27   single    0.930  0.020  1.080
 3LG  C28  C29   aromatic  1.393  0.020  1.393
 3LG  C28  H28   single    0.930  0.020  1.080
 3LG  C29  C30   aromatic  1.394  0.020  1.394
 3LG  C29  O7    single    1.348  0.020  1.348
 3LG  C30  H30   single    0.930  0.020  1.080
 3LG  O7   C31   single    1.421  0.020  1.421
 3LG  C31  C32   single    1.517  0.020  1.517
 3LG  C31  H311  single    0.970  0.020  1.090
 3LG  C31  H312  single    0.970  0.020  1.090
 3LG  C32  C33   single    1.524  0.020  1.524
 3LG  C32  H321  single    0.970  0.020  1.090
 3LG  C32  H322  single    0.970  0.020  1.090
 3LG  C33  H331  single    0.970  0.020  1.090
 3LG  C33  H332  single    0.970  0.020  1.090
 3LG  N1   C9    aromatic  1.374  0.020  1.374
 3LG  N1   C12   aromatic  1.369  0.020  1.369
 3LG  N1   C17   single    1.428  0.020  1.428
 3LG  C9   C10   aromatic  1.410  0.020  1.410
 3LG  C9   C13   aromatic  1.388  0.020  1.388
 3LG  C10  C11   aromatic  1.428  0.020  1.428
 3LG  C10  C16   aromatic  1.393  0.020  1.393
 3LG  C11  C12   aromatic  1.362  0.020  1.362
 3LG  C11  H11   single    0.930  0.020  1.080
 3LG  C12  H12   single    0.930  0.020  1.080
 3LG  C13  C14   aromatic  1.384  0.020  1.384
 3LG  C13  H13   single    0.930  0.020  1.080
 3LG  C14  C15   aromatic  1.405  0.020  1.405
 3LG  C14  H14   single    0.930  0.020  1.080
 3LG  C15  C16   aromatic  1.382  0.020  1.382
 3LG  C16  H16   single    0.930  0.020  1.080
 3LG  C17  C18   single    1.517  0.020  1.517
 3LG  C17  H171  single    0.970  0.020  1.090
 3LG  C17  H172  single    0.970  0.020  1.090
 3LG  C18  O3    double    1.205  0.020  1.205
 3LG  C18  O4    single    1.318  0.020  1.318
 3LG  O4   HO4   single    0.850  0.020  0.980

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
 3LG  H13A  C1   H12A  108.95  3.000
 3LG  H13A  C1   H11A  108.70  3.000
 3LG  H12A  C1   H11A  108.96  3.000
 3LG  H13A  C1   O1    106.59  3.000
 3LG  H12A  C1   O1    111.58  3.000
 3LG  H11A  C1   O1    111.97  3.000
 3LG  C2    O1   C1    118.58  3.000
 3LG  C5    C2   C3    120.52  3.000
 3LG  C5    C2   O1    123.77  3.000
 3LG  C3    C2   O1    115.71  3.000
 3LG  C8    C3   C4    121.88  3.000
 3LG  C8    C3   C2    118.46  3.000
 3LG  C4    C3   C2    119.65  3.000
 3LG  H42   C4   H41   105.81  3.000
 3LG  H42   C4   O2    111.38  3.000
 3LG  H41   C4   O2    106.66  3.000
 3LG  H42   C4   C3    110.06  3.000
 3LG  H41   C4   C3    109.38  3.000
 3LG  O2    C4   C3    113.21  3.000
 3LG  C33   O2   C4    115.13  3.000
 3LG  H5    C5   C6    119.14  3.000
 3LG  H5    C5   C2    121.04  3.000
 3LG  C6    C5   C2    119.82  3.000
 3LG  H6    C6   C7    120.44  3.000
 3LG  H6    C6   C5    119.22  3.000
 3LG  C7    C6   C5    120.34  3.000
 3LG  H7    C7   C8    120.01  3.000
 3LG  H7    C7   C6    120.56  3.000
 3LG  C8    C7   C6    119.43  3.000
 3LG  H8    C8   C7    119.16  3.000
 3LG  H8    C8   C3    119.40  3.000
 3LG  C7    C8   C3    121.43  3.000
 3LG  H20   C20  C24   108.29  3.000
 3LG  H20   C20  N3    108.78  3.000
 3LG  C24   C20  N3    111.87  3.000
 3LG  H20   C20  C21   108.31  3.000
 3LG  C24   C20  C21   108.86  3.000
 3LG  N3    C20  C21   110.64  3.000
 3LG  H212  C21  H211  107.00  3.000
 3LG  H212  C21  N2    108.24  3.000
 3LG  H211  C21  N2    109.94  3.000
 3LG  H212  C21  C20   109.89  3.000
 3LG  H211  C21  C20   108.26  3.000
 3LG  N2    C21  C20   113.33  3.000
 3LG  HN2   N2   C22   109.86  3.000
 3LG  HN2   N2   C21   109.72  3.000
 3LG  C22   N2   C21   109.73  3.000
 3LG  H222  C22  H221  106.31  3.000
 3LG  H222  C22  C23   106.59  3.000
 3LG  H221  C22  C23   107.42  3.000
 3LG  H222  C22  N2    109.40  3.000
 3LG  H221  C22  N2    109.97  3.000
 3LG  C23   C22  N2    116.63  3.000
 3LG  O5    C23  N3    122.16  3.000
 3LG  O5    C23  C22   119.83  3.000
 3LG  N3    C23  C22   118.00  3.000
 3LG  C26   N3   C23   116.67  3.000
 3LG  C26   N3   C20   118.92  3.000
 3LG  C23   N3   C20   124.14  3.000
 3LG  H242  C24  H241  107.04  3.000
 3LG  H242  C24  O6    112.70  3.000
 3LG  H241  C24  O6    108.75  3.000
 3LG  H242  C24  C20   109.17  3.000
 3LG  H241  C24  C20   108.81  3.000
 3LG  O6    C24  C20   110.26  3.000
 3LG  C15   O6   C24   120.75  3.000
 3LG  H25   C25  C30   119.50  3.000
 3LG  H25   C25  C26   119.77  3.000
 3LG  C30   C25  C26   120.72  3.000
 3LG  C27   C26  C25   118.89  3.000
 3LG  C27   C26  N3    120.46  3.000
 3LG  C25   C26  N3    120.62  3.000
 3LG  H27   C27  C28   119.28  3.000
 3LG  H27   C27  C26   119.78  3.000
 3LG  C28   C27  C26   120.93  3.000
 3LG  H28   C28  C29   121.36  3.000
 3LG  H28   C28  C27   118.72  3.000
 3LG  C29   C28  C27   119.92  3.000
 3LG  O7    C29  C30   116.37  3.000
 3LG  O7    C29  C28   124.52  3.000
 3LG  C30   C29  C28   119.11  3.000
 3LG  H30   C30  C29   119.32  3.000
 3LG  H30   C30  C25   120.36  3.000
 3LG  C29   C30  C25   120.33  3.000
 3LG  C31   O7   C29   120.29  3.000
 3LG  H312  C31  H311  106.71  3.000
 3LG  H312  C31  C32   109.20  3.000
 3LG  H311  C31  C32   110.36  3.000
 3LG  H312  C31  O7    106.18  3.000
 3LG  H311  C31  O7    111.33  3.000
 3LG  C32   C31  O7    112.77  3.000
 3LG  H322  C32  H321  106.85  3.000
 3LG  H322  C32  C33   111.39  3.000
 3LG  H321  C32  C33   108.66  3.000
 3LG  H322  C32  C31   110.46  3.000
 3LG  H321  C32  C31   106.97  3.000
 3LG  C33   C32  C31   112.26  3.000
 3LG  H332  C33  H331  107.06  3.000
 3LG  H332  C33  C32   108.97  3.000
 3LG  H331  C33  C32   110.60  3.000
 3LG  H332  C33  O2    106.02  3.000
 3LG  H331  C33  O2    111.53  3.000
 3LG  C32   C33  O2    112.38  3.000
 3LG  C17   N1   C12   125.85  3.000
 3LG  C17   N1   C9    125.35  3.000
 3LG  C12   N1   C9    108.60  3.000
 3LG  C13   C9   C10   121.64  3.000
 3LG  C13   C9   N1    130.62  3.000
 3LG  C10   C9   N1    107.73  3.000
 3LG  C16   C10  C11   133.65  3.000
 3LG  C16   C10  C9    119.62  3.000
 3LG  C11   C10  C9    106.73  3.000
 3LG  H11   C11  C12   126.38  3.000
 3LG  H11   C11  C10   126.83  3.000
 3LG  C12   C11  C10   106.79  3.000
 3LG  H12   C12  C11   129.58  3.000
 3LG  H12   C12  N1    120.27  3.000
 3LG  C11   C12  N1    110.15  3.000
 3LG  H13   C13  C14   119.88  3.000
 3LG  H13   C13  C9    122.09  3.000
 3LG  C14   C13  C9    118.02  3.000
 3LG  H14   C14  C15   120.66  3.000
 3LG  H14   C14  C13   118.51  3.000
 3LG  C15   C14  C13   120.83  3.000
 3LG  C16   C15  C14   120.99  3.000
 3LG  C16   C15  O6    115.93  3.000
 3LG  C14   C15  O6    123.07  3.000
 3LG  H16   C16  C15   119.97  3.000
 3LG  H16   C16  C10   121.13  3.000
 3LG  C15   C16  C10   118.85  3.000
 3LG  O4    C18  O3    124.67  3.000
 3LG  O4    C18  C17   113.36  3.000
 3LG  O3    C18  C17   121.96  3.000
 3LG  HO4   O4   C18   110.05  3.000
 3LG  H172  C17  H171  105.75  3.000
 3LG  H172  C17  C18   108.01  3.000
 3LG  H171  C17  C18   107.23  3.000
 3LG  H172  C17  N1    110.58  3.000
 3LG  H171  C17  N1    109.26  3.000
 3LG  C18   C17  N1    115.52  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
 3LG  CONST_01  C7    C8   C3   C2      0.00   0.0  0
 3LG  CONST_02  C7    C6   C5   C2      0.00   0.0  0
 3LG  CONST_03  C6    C5   C2   C3      0.00   0.0  0
 3LG  CONST_04  C6    C7   C8   C3      0.00   0.0  0
 3LG  CONST_05  C8    C3   C2   C5      0.00   0.0  0
 3LG  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 3LG  CONST_07  C28   C27  C26  C25     0.00   0.0  0
 3LG  CONST_08  C28   C29  C30  C25     0.00   0.0  0
 3LG  CONST_09  C29   C30  C25  C26     0.00   0.0  0
 3LG  CONST_10  C29   C28  C27  C26     0.00   0.0  0
 3LG  CONST_11  C30   C25  C26  C27     0.00   0.0  0
 3LG  CONST_12  C30   C29  C28  C27     0.00   0.0  0
 3LG  CONST_13  C11   C10  C9   N1      0.00   0.0  0
 3LG  CONST_14  C16   C10  C9   N1    180.00   0.0  0
 3LG  CONST_15  C14   C13  C9   N1    180.00   0.0  0
 3LG  CONST_16  C10   C11  C12  N1      0.00   0.0  0
 3LG  CONST_17  C11   C12  N1   C9      0.00   0.0  0
 3LG  CONST_18  C12   C11  C10  C9      0.00   0.0  0
 3LG  CONST_19  C15   C16  C10  C9      0.00   0.0  0
 3LG  CONST_20  C15   C14  C13  C9      0.00   0.0  0
 3LG  CONST_21  C12   N1   C9   C10     0.00   0.0  0
 3LG  CONST_22  C14   C13  C9   C10     0.00   0.0  0
 3LG  CONST_23  C14   C15  C16  C10     0.00   0.0  0
 3LG  CONST_24  C13   C9   C10  C11   180.00   0.0  0
 3LG  CONST_25  C15   C16  C10  C11   180.00   0.0  0
 3LG  CONST_26  C13   C9   N1   C12   180.00   0.0  0
 3LG  CONST_27  C16   C10  C11  C12   180.00   0.0  0
 3LG  CONST_28  C16   C10  C9   C13     0.00   0.0  0
 3LG  CONST_29  C16   C15  C14  C13     0.00   0.0  0
 3LG  CONST_30  C30   C25  C26  N3    180.00   0.0  0
 3LG  CONST_31  C28   C27  C26  N3    180.00   0.0  0
 3LG  CONST_32  C22   C23  N3   C20     0.00   0.0  0
 3LG  CONST_33  C26   N3   C23  C22   180.00   0.0  0
 3LG  CONST_34  C8    C3   C2   O1    180.00   0.0  0
 3LG  CONST_35  C6    C5   C2   O1    180.00   0.0  0
 3LG  CONST_36  C5    C2   C3   C4    180.00   0.0  0
 3LG  CONST_37  C7    C8   C3   C4    180.00   0.0  0
 3LG  CONST_38  C13   C14  C15  O6    180.00   0.0  0
 3LG  CONST_39  C10   C16  C15  O6    180.00   0.0  0
 3LG  CONST_40  O7    C29  C30  C25   180.00   0.0  0
 3LG  CONST_41  O7    C29  C28  C27   180.00   0.0  0
 3LG  CONST_42  C17   N1   C9   C10   180.00   0.0  0
 3LG  CONST_43  C17   N1   C12  C11   180.00   0.0  0
 3LG  CONST_44  C17   N1   C9   C13     0.00   0.0  0
 3LG  CONST_45  O5    C23  N3   C20   180.00   0.0  0
 3LG  CONST_46  C26   N3   C23  O5      0.00   0.0  0
 3LG  CONST_47  H8    C8   C3   C2    180.00   0.0  0
 3LG  CONST_48  H6    C6   C5   C2    180.00   0.0  0
 3LG  CONST_49  H5    C5   C2   C3    180.00   0.0  0
 3LG  CONST_50  H7    C7   C8   C3    180.00   0.0  0
 3LG  CONST_51  H25   C25  C26  N3      0.00   0.0  0
 3LG  CONST_52  H27   C27  C26  N3      0.00   0.0  0
 3LG  CONST_53  H30   C30  C25  C26   180.00   0.0  0
 3LG  CONST_54  H28   C28  C27  C26   180.00   0.0  0
 3LG  CONST_55  H13   C13  C9   N1      0.00   0.0  0
 3LG  CONST_56  H11   C11  C12  N1    180.00   0.0  0
 3LG  CONST_57  H12   C12  N1   C9    180.00   0.0  0
 3LG  CONST_58  H16   C16  C10  C9    180.00   0.0  0
 3LG  CONST_59  H14   C14  C13  C9    180.00   0.0  0
 3LG  CONST_60  HO4   O4   C18  C17   180.00   0.0  0
 3LG  Var_01    C22   N2   C21  C20   -61.13  30.0  1
 3LG  Var_02    C25   C26  N3   C20   -99.77  30.0  2
 3LG  Var_03    C23   C22  N2   C21    44.82  30.0  1
 3LG  Var_04    N3    C23  C22  N2    -15.82  30.0  1
 3LG  Var_05    C3    C2   O1   C1   -171.12  30.0  2
 3LG  Var_06    O2    C4   C3   C2    166.69  30.0  2
 3LG  Var_07    C14   C15  O6   C24    27.66  30.0  2
 3LG  Var_08    C18   C17  N1   C9    -77.04  30.0  2
 3LG  Var_09    C32   C31  O7   C29  -109.75  30.0  3
 3LG  Var_10    O3    C18  C17  N1    169.23  30.0  3
 3LG  Var_11    H11A  C1   O1   C2    -66.20  30.0  3
 3LG  Var_12    H241  C24  O6   C15  -109.18  30.0  2
 3LG  Var_13    C32   C33  O2   C4    -84.10  30.0  3
 3LG  Var_14    C31   C32  C33  O2   -166.07  30.0  1
 3LG  Var_15    C33   C32  C31  O7    -65.07  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
 3LG  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
 3LG  plan-1  O1   0.020
 3LG  plan-1  C2   0.020
 3LG  plan-1  C3   0.020
 3LG  plan-1  C4   0.020
 3LG  plan-1  C5   0.020
 3LG  plan-1  C6   0.020
 3LG  plan-1  C7   0.020
 3LG  plan-1  C8   0.020
 3LG  plan-1  H5   0.020
 3LG  plan-1  H6   0.020
 3LG  plan-1  H7   0.020
 3LG  plan-1  H8   0.020
 3LG  plan-2  N3   0.020
 3LG  plan-2  C25  0.020
 3LG  plan-2  C26  0.020
 3LG  plan-2  C27  0.020
 3LG  plan-2  C28  0.020
 3LG  plan-2  C29  0.020
 3LG  plan-2  C30  0.020
 3LG  plan-2  O7   0.020
 3LG  plan-2  H25  0.020
 3LG  plan-2  H27  0.020
 3LG  plan-2  H28  0.020
 3LG  plan-2  H30  0.020
 3LG  plan-3  O6   0.020
 3LG  plan-3  N1   0.020
 3LG  plan-3  C9   0.020
 3LG  plan-3  C10  0.020
 3LG  plan-3  C11  0.020
 3LG  plan-3  C12  0.020
 3LG  plan-3  C13  0.020
 3LG  plan-3  C14  0.020
 3LG  plan-3  C15  0.020
 3LG  plan-3  C16  0.020
 3LG  plan-3  H11  0.020
 3LG  plan-3  H12  0.020
 3LG  plan-3  H13  0.020
 3LG  plan-3  H14  0.020
 3LG  plan-3  H16  0.020
 3LG  plan-3  C17  0.020
 3LG  plan-4  C18  0.020
 3LG  plan-4  O3   0.020
 3LG  plan-4  O4   0.020
 3LG  plan-4  HO4  0.020
 3LG  plan-4  C17  0.020
 3LG  plan-5  C20  0.020
 3LG  plan-5  C22  0.020
 3LG  plan-5  C23  0.020
 3LG  plan-5  N3   0.020
 3LG  plan-5  C26  0.020
 3LG  plan-5  O5   0.020

