# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 23:29:46 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  76  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  -0.431  18.1555  42.9678  127.6995
 3LG  O1    O  O2     0  -0.470  18.0941  44.3080  128.1423
 3LG  C2    C  CR6    0   0.374  19.1521  45.1102  127.9252
 3LG  C3    C  CR6    0  -0.043  19.1086  46.3773  128.5264
 3LG  C4    C  CH2    0  -0.236  17.9759  46.7937  129.4312
 3LG  O2    O  O2     0  -0.486  18.3113  46.7250  130.8046
 3LG  C5    C  CR16   0  -0.382  20.2520  44.7383  127.1518
 3LG  C6    C  CR16   0  -0.256  21.3014  45.6287  126.9684
 3LG  C7    C  CR16   0  -0.275  21.2705  46.8875  127.5479
 3LG  C8    C  CR16   0  -0.275  20.1757  47.2434  128.3244
 3LG  C20   C  CH1    0  -0.114  17.2033  37.3388  127.9529
 3LG  C21   C  CH2    0  -0.338  17.1073  35.8596  127.5855
 3LG  N2    N  NH1    0  -0.577  16.3715  35.0711  128.5427
 3LG  C22   C  CH2    0  -0.432  17.0144  35.1388  129.8318
 3LG  C23   C  C      0   0.505  17.4405  36.5160  130.3018
 3LG  N3    N  NT     0  -0.586  17.5295  37.5041  129.3753
 3LG  C25   C  CR16   0  -0.247  19.1319  39.1690  130.1670
 3LG  C26   C  CR6    0   0.326  17.8248  38.8114  129.8647
 3LG  C27   C  CR16   0  -0.257  16.8101  39.7273  130.0842
 3LG  C28   C  CR16   0  -0.376  17.0798  40.9793  130.6233
 3LG  C29   C  CR6    0   0.398  18.3858  41.3158  130.9713
 3LG  C30   C  CR16   0  -0.359  19.4129  40.4055  130.7174
 3LG  O7    O  O2     0  -0.488  18.7535  42.4748  131.5546
 3LG  C31   C  CH2    0  -0.221  17.8046  43.2690  132.2588
 3LG  C32   C  CH2    0  -0.494  17.4285  44.5303  131.5017
 3LG  C33   C  CH2    0  -0.153  18.6317  45.4471  131.3081
 3LG  N1    N  NR5    0  -0.484  21.5101  42.5366  124.2162
 3LG  C9    C  CR56   0   0.360  20.5381  41.7232  124.7234
 3LG  C10   C  CR56   0   0.060  21.0112  41.1792  125.9401
 3LG  C11   C  CR15   0  -0.432  22.3322  41.6873  126.1240
 3LG  C12   C  CR15   0  -0.031  22.5871  42.4962  125.0516
 3LG  C13   C  CR16   0  -0.308  19.2658  41.4309  124.2367
 3LG  C14   C  CR16   0  -0.360  18.4584  40.6087  124.9980
 3LG  C15   C  CR6    0   0.348  18.9004  40.0965  126.2299
 3LG  C16   C  CR16   0  -0.424  20.1713  40.3582  126.7009
 3LG  C18   C  C      0   0.409  21.6751  42.3053  121.7212
 3LG  O3    O  O      0  -0.619  21.5216  42.8798  120.6264
 3LG  O4    O  OC    -1  -0.587  21.9932  41.1263  121.9316
 3LG  H11A  H  HCH3   0   0.229  18.2482  42.8986  126.6132
 3LG  H12A  H  HCH3   0   0.230  18.9851  42.4264  128.1583
 3LG  H13A  H  HCH3   0   0.253  17.2261  42.4952  128.0067
 3LG  H41   H  HCH2   0   0.241  17.7430  47.8445  129.2480
 3LG  H42   H  HCH2   0   0.223  17.0676  46.2268  129.2102
 3LG  H5    H  HCR6   0   0.297  20.3070  43.7605  126.6915
 3LG  H6    H  HCR6   0   0.252  22.1469  45.3251  126.3639
 3LG  H7    H  HCR6   0   0.250  22.0856  47.5834  127.4010
 3LG  H8    H  HCR6   0   0.251  20.1452  48.2238  128.7863
 3LG  H20   H  HCH1   0   0.254  16.2291  37.8038  127.7583
 3LG  H211  H  HCH2   0   0.264  16.6367  35.7851  126.6043
 3LG  H212  H  HCH2   0   0.241  18.1126  35.4349  127.4876
 3LG  HN2   H  HNH1   0   0.356  15.4206  35.4126  128.6132
 3LG  H221  H  HCH2   0   0.275  16.3581  34.7223  130.5967
 3LG  H222  H  HCH2   0   0.267  17.9135  34.5120  129.8251
 3LG  H241  H  HCH2   0   0.231  18.1264  37.5559  126.0371
 3LG  H242  H  HCH2   0   0.223  19.2413  37.7536  127.3933
 3LG  H25   H  HCR6   0   0.256  19.9367  38.4646  129.9973
 3LG  H27   H  HCR6   0   0.257  15.7870  39.4664  129.8431
 3LG  H28   H  HCR6   0   0.274  16.2617  41.6732  130.7668
 3LG  H30   H  HCR6   0   0.261  20.4318  40.6685  130.9725
 3LG  H311  H  HCH2   0   0.244  16.9122  42.6907  132.5093
 3LG  H312  H  HCH2   0   0.246  18.2828  43.5371  133.2049
 3LG  H321  H  HCH2   0   0.234  16.6725  45.0504  132.0971
 3LG  H322  H  HCH2   0   0.244  16.9650  44.2712  130.5474
 3LG  H331  H  HCH2   0   0.210  19.3858  44.9553  130.6835
 3LG  H332  H  HCH2   0   0.224  19.0966  45.6264  132.2818
 3LG  H11   H  HCR5   0   0.241  23.0006  41.4932  126.9477
 3LG  H12   H  HCR5   0   0.278  23.4731  43.0678  124.8208
 3LG  H13   H  HCR6   0   0.260  18.9093  41.8332  123.2973
 3LG  H14   H  HCR6   0   0.252  17.4574  40.3706  124.6599
 3LG  H16   H  HCR6   0   0.255  20.4918  39.9733  127.6618
 3LG  H171  H  HCH2   0   0.267  22.1962  44.0089  122.9513
 3LG  H172  H  HCH2   0   0.255  20.4781  43.7173  122.8592
 3LG  O5    O  O      0  -0.496  17.7077  36.7042  131.4793
 3LG  C24   C  CH2    0  -0.162  18.2304  37.9900  127.0406
 3LG  O6    O  O2     0  -0.502  18.0077  39.3828  126.9825
 3LG  C17   C  CH2    0  -0.474  21.4452  43.2160  122.9501

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    1.345  0.020  1.345
 3LG  C2   C3    aromatic  1.403  0.020  1.403
 3LG  C2   C5    aromatic  1.395  0.020  1.395
 3LG  C3   C4    single    1.508  0.020  1.508
 3LG  C3   C8    aromatic  1.389  0.020  1.389
 3LG  C4   O2    single    1.415  0.020  1.415
 3LG  C4   H41   single    0.970  0.020  1.090
 3LG  C4   H42   single    0.970  0.020  1.090
 3LG  O2   C33   single    1.410  0.020  1.410
 3LG  C5   C6    aromatic  1.388  0.020  1.388
 3LG  C5   H5    single    0.930  0.020  1.080
 3LG  C6   C7    aromatic  1.386  0.020  1.386
 3LG  C6   H6    single    0.930  0.020  1.080
 3LG  C7   C8    aromatic  1.389  0.020  1.389
 3LG  C7   H7    single    0.930  0.020  1.080
 3LG  C8   H8    single    0.930  0.020  1.080
 3LG  C20  C21   single    1.527  0.020  1.527
 3LG  C20  N3    single    1.469  0.020  1.469
 3LG  C20  C24   single    1.520  0.020  1.520
 3LG  C20  H20   single    0.970  0.020  1.090
 3LG  C21  N2    single    1.442  0.020  1.442
 3LG  C21  H211  single    0.970  0.020  1.090
 3LG  C21  H212  single    0.970  0.020  1.090
 3LG  N2   C22   single    1.442  0.020  1.442
 3LG  N2   HN2   single    0.890  0.020  1.040
 3LG  C22  C23   single    1.516  0.020  1.516
 3LG  C22  H221  single    0.970  0.020  1.090
 3LG  C22  H222  single    0.970  0.020  1.090
 3LG  C23  N3    single    1.357  0.020  1.357
 3LG  C23  O5    double    1.222  0.020  1.222
 3LG  N3   C26   single    1.427  0.020  1.427
 3LG  C24  O6    single    1.412  0.020  1.412
 3LG  C24  H241  single    0.970  0.020  1.090
 3LG  C24  H242  single    0.970  0.020  1.090
 3LG  O6   C15   single    1.368  0.020  1.368
 3LG  C25  C26   aromatic  1.388  0.020  1.388
 3LG  C25  C30   aromatic  1.382  0.020  1.382
 3LG  C25  H25   single    0.930  0.020  1.080
 3LG  C26  C27   aromatic  1.384  0.020  1.384
 3LG  C27  C28   aromatic  1.390  0.020  1.390
 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  1.396  0.020  1.396
 3LG  C29  O7    single    1.349  0.020  1.349
 3LG  C30  H30   single    0.930  0.020  1.080
 3LG  O7   C31   single    1.424  0.020  1.424
 3LG  C31  C32   single    1.518  0.020  1.518
 3LG  C31  H311  single    0.970  0.020  1.090
 3LG  C31  H312  single    0.970  0.020  1.090
 3LG  C32  C33   single    1.525  0.020  1.525
 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  1.365  0.020  1.365
 3LG  N1   C12   aromatic  1.364  0.020  1.364
 3LG  N1   C17   single    1.438  0.020  1.438
 3LG  C9   C10   aromatic  1.414  0.020  1.414
 3LG  C9   C13   aromatic  1.393  0.020  1.393
 3LG  C10  C11   aromatic  1.427  0.020  1.427
 3LG  C10  C16   aromatic  1.399  0.020  1.399
 3LG  C11  C12   aromatic  1.367  0.020  1.367
 3LG  C11  H11   single    0.930  0.020  1.080
 3LG  C12  H12   single    0.930  0.020  1.080
 3LG  C13  C14   aromatic  1.381  0.020  1.381
 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  1.380  0.020  1.380
 3LG  C16  H16   single    0.930  0.020  1.080
 3LG  C17  C18   single    1.547  0.020  1.547
 3LG  C17  H171  single    0.970  0.020  1.090
 3LG  C17  H172  single    0.970  0.020  1.090
 3LG  C18  O3    deloc     1.246  0.020  1.246
 3LG  C18  O4    deloc     1.239  0.020  1.239

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  108.38  3.000
 3LG  H13A  C1   H11A  109.02  3.000
 3LG  H12A  C1   H11A  108.78  3.000
 3LG  H13A  C1   O1    106.67  3.000
 3LG  H12A  C1   O1    111.83  3.000
 3LG  H11A  C1   O1    112.05  3.000
 3LG  C2    O1   C1    118.75  3.000
 3LG  C5    C2   C3    120.18  3.000
 3LG  C5    C2   O1    123.40  3.000
 3LG  C3    C2   O1    116.42  3.000
 3LG  C8    C3   C4    119.47  3.000
 3LG  C8    C3   C2    118.49  3.000
 3LG  C4    C3   C2    121.98  3.000
 3LG  H42   C4   H41   106.73  3.000
 3LG  H42   C4   O2    111.58  3.000
 3LG  H41   C4   O2    105.07  3.000
 3LG  H42   C4   C3    111.07  3.000
 3LG  H41   C4   C3    108.99  3.000
 3LG  O2    C4   C3    113.00  3.000
 3LG  C33   O2   C4    116.37  3.000
 3LG  H5    C5   C6    119.00  3.000
 3LG  H5    C5   C2    121.12  3.000
 3LG  C6    C5   C2    119.88  3.000
 3LG  H6    C6   C7    120.36  3.000
 3LG  H6    C6   C5    118.96  3.000
 3LG  C7    C6   C5    120.69  3.000
 3LG  H7    C7   C8    120.34  3.000
 3LG  H7    C7   C6    120.71  3.000
 3LG  C8    C7   C6    118.95  3.000
 3LG  H8    C8   C7    119.48  3.000
 3LG  H8    C8   C3    118.71  3.000
 3LG  C7    C8   C3    121.81  3.000
 3LG  H20   C20  C24   108.18  3.000
 3LG  H20   C20  N3    108.75  3.000
 3LG  C24   C20  N3    112.51  3.000
 3LG  H20   C20  C21   108.18  3.000
 3LG  C24   C20  C21   108.24  3.000
 3LG  N3    C20  C21   110.86  3.000
 3LG  H212  C21  H211  106.80  3.000
 3LG  H212  C21  N2    108.40  3.000
 3LG  H211  C21  N2    109.85  3.000
 3LG  H212  C21  C20   109.83  3.000
 3LG  H211  C21  C20   108.04  3.000
 3LG  N2    C21  C20   113.70  3.000
 3LG  HN2   N2   C22   109.91  3.000
 3LG  HN2   N2   C21   109.93  3.000
 3LG  C22   N2   C21   109.89  3.000
 3LG  H222  C22  H221  106.24  3.000
 3LG  H222  C22  C23   106.91  3.000
 3LG  H221  C22  C23   107.38  3.000
 3LG  H222  C22  N2    109.47  3.000
 3LG  H221  C22  N2    109.92  3.000
 3LG  C23   C22  N2    116.42  3.000
 3LG  O5    C23  N3    122.09  3.000
 3LG  O5    C23  C22   120.00  3.000
 3LG  N3    C23  C22   117.90  3.000
 3LG  C26   N3   C23   116.51  3.000
 3LG  C26   N3   C20   118.77  3.000
 3LG  C23   N3   C20   124.37  3.000
 3LG  H25   C25  C30   119.55  3.000
 3LG  H25   C25  C26   119.86  3.000
 3LG  C30   C25  C26   120.56  3.000
 3LG  C27   C26  C25   119.01  3.000
 3LG  C27   C26  N3    120.59  3.000
 3LG  C25   C26  N3    120.37  3.000
 3LG  H27   C27  C28   119.13  3.000
 3LG  H27   C27  C26   119.85  3.000
 3LG  C28   C27  C26   121.02  3.000
 3LG  H28   C28  C29   121.38  3.000
 3LG  H28   C28  C27   118.84  3.000
 3LG  C29   C28  C27   119.78  3.000
 3LG  O7    C29  C30   116.01  3.000
 3LG  O7    C29  C28   124.85  3.000
 3LG  C30   C29  C28   119.14  3.000
 3LG  H30   C30  C29   119.42  3.000
 3LG  H30   C30  C25   120.16  3.000
 3LG  C29   C30  C25   120.41  3.000
 3LG  C31   O7   C29   120.77  3.000
 3LG  H312  C31  H311  106.77  3.000
 3LG  H312  C31  C32   109.64  3.000
 3LG  H311  C31  C32   110.59  3.000
 3LG  H312  C31  O7    105.86  3.000
 3LG  H311  C31  O7    111.26  3.000
 3LG  C32   C31  O7    112.45  3.000
 3LG  H322  C32  H321  107.16  3.000
 3LG  H322  C32  C33   111.51  3.000
 3LG  H321  C32  C33   109.18  3.000
 3LG  H322  C32  C31   110.11  3.000
 3LG  H321  C32  C31   107.14  3.000
 3LG  C33   C32  C31   111.54  3.000
 3LG  H332  C33  H331  106.77  3.000
 3LG  H332  C33  C32   108.72  3.000
 3LG  H331  C33  C32   110.21  3.000
 3LG  H332  C33  O2    105.42  3.000
 3LG  H331  C33  O2    111.07  3.000
 3LG  C32   C33  O2    114.25  3.000
 3LG  C17   N1   C12   126.08  3.000
 3LG  C17   N1   C9    125.19  3.000
 3LG  C12   N1   C9    108.49  3.000
 3LG  C13   C9   C10   121.69  3.000
 3LG  C13   C9   N1    130.20  3.000
 3LG  C10   C9   N1    108.09  3.000
 3LG  C16   C10  C11   133.97  3.000
 3LG  C16   C10  C9    119.51  3.000
 3LG  C11   C10  C9    106.48  3.000
 3LG  H11   C11  C12   126.16  3.000
 3LG  H11   C11  C10   127.45  3.000
 3LG  C12   C11  C10   106.39  3.000
 3LG  H12   C12  C11   129.35  3.000
 3LG  H12   C12  N1    120.11  3.000
 3LG  C11   C12  N1    110.54  3.000
 3LG  H13   C13  C14   120.48  3.000
 3LG  H13   C13  C9    121.73  3.000
 3LG  C14   C13  C9    117.79  3.000
 3LG  H14   C14  C15   118.96  3.000
 3LG  H14   C14  C13   119.94  3.000
 3LG  C15   C14  C13   121.08  3.000
 3LG  C16   C15  C14   121.30  3.000
 3LG  C16   C15  O6    120.79  3.000
 3LG  C14   C15  O6    117.84  3.000
 3LG  H16   C16  C15   120.49  3.000
 3LG  H16   C16  C10   120.87  3.000
 3LG  C15   C16  C10   118.58  3.000
 3LG  O4    C18  O3    128.28  3.000
 3LG  O4    C18  C17   117.61  3.000
 3LG  O3    C18  C17   114.10  3.000
 3LG  H242  C24  H241  107.22  3.000
 3LG  H242  C24  O6    111.80  3.000
 3LG  H241  C24  O6    109.72  3.000
 3LG  H242  C24  C20   109.72  3.000
 3LG  H241  C24  C20   108.36  3.000
 3LG  O6    C24  C20   109.92  3.000
 3LG  C15   O6   C24   115.74  3.000
 3LG  H172  C17  H171  105.99  3.000
 3LG  H172  C17  C18   109.60  3.000
 3LG  H171  C17  C18   109.04  3.000
 3LG  H172  C17  N1    109.25  3.000
 3LG  H171  C17  N1    108.11  3.000
 3LG  C18   C17  N1    114.49  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  Var_01    C22   N2   C21  C20   -60.40  30.0  1
 3LG  Var_02    C25   C26  N3   C20  -105.78  30.0  2
 3LG  Var_03    C23   C22  N2   C21    45.93  30.0  1
 3LG  Var_04    N3    C23  C22  N2    -17.45  30.0  1
 3LG  Var_05    C3    C2   O1   C1   -172.39  30.0  2
 3LG  Var_06    O2    C4   C3   C2    101.65  30.0  2
 3LG  Var_07    C14   C15  O6   C24   107.72  30.0  2
 3LG  Var_08    C18   C17  N1   C9    -75.29  30.0  2
 3LG  Var_09    C32   C31  O7   C29  -107.24  30.0  3
 3LG  Var_10    O3    C18  C17  N1    175.06  30.0  3
 3LG  Var_11    H11A  C1   O1   C2    -62.92  30.0  3
 3LG  Var_12    H241  C24  O6   C15   -63.29  30.0  1
 3LG  Var_13    C32   C33  O2   C4    -74.59  30.0  3
 3LG  Var_14    C31   C32  C33  O2   -170.36  30.0  1
 3LG  Var_15    C33   C32  C31  O7    -62.76  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  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  O6   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  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

