# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 11:10:14 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
#
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
 5LG  5LG  '(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate'  peptide  76  39  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_5LG
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
 5LG  C30  C  C     0   0.770   3.0114   1.1276   0.4474
 5LG  O39  O  O     0  -0.511   3.0016   0.7465   1.5999
 5LG  O31  O  O2    0  -0.475   4.0890   1.1068  -0.3381
 5LG  C1   C  CH2   0  -0.246   5.2920   0.5681   0.2266
 5LG  C2   C  CR6   0   0.079   6.3105   0.5309  -0.8707
 5LG  C3   C  CR16  0  -0.290   7.1752   1.6025  -1.0698
 5LG  C4   C  CR16  0  -0.241   8.1036   1.5769  -2.1018
 5LG  C5   C  CR16  0  -0.261   8.1732   0.4764  -2.9460
 5LG  C6   C  CR16  0  -0.243   7.3134  -0.5980  -2.7542
 5LG  C7   C  CR16  0  -0.291   6.3867  -0.5684  -1.7218
 5LG  N15  N  NH1   0  -0.615  -5.6919   1.8549  -0.9797
 5LG  C16  C  CH2   0  -0.318  -5.9594   2.1209   0.4110
 5LG  C17  C  CH2   0  -0.311  -5.0954   3.2399   0.9801
 5LG  N26  N  NR5   0  -0.244  -3.6848   2.9203   0.9365
 5LG  C02  C  C     0   0.594   0.0271   0.1976  -0.1171
 5LG  C22  C  CH1   0  -0.213   0.6081   1.5416   0.3283
 5LG  C23  C  CH2   0  -0.497  -0.2464   2.7038  -0.1549
 5LG  C24  C  CR5   0   0.164  -1.6182   2.6559   0.4277
 5LG  C25  C  CR15  0  -0.093  -2.7812   3.2429  -0.0051
 5LG  N27  N  N     0  -0.100  -3.1395   2.1717   1.8771
 5LG  N28  N  N     0  -0.319  -1.8948   2.0109   1.5809
 5LG  N29  N  NH1   0  -0.661   1.9483   1.6448  -0.2080
 5LG  N10  N  NH1   0  -0.623  -2.4544  -2.4351  -0.2326
 5LG  C11  C  CH1   0  -0.132  -3.8940  -2.5648  -0.1711
 5LG  C12  C  CH2   0  -0.438  -4.5678  -1.5173  -1.0540
 5LG  C13  C  CH2   0  -0.587  -4.1986  -0.0876  -0.6603
 5LG  C14  C  C     0   0.534  -4.9096   0.9109  -1.5437
 5LG  O18  O  O     0  -0.503  -4.7866   0.8528  -2.7613
 5LG  C19  C  CH2   0  -0.118  -4.3303  -3.9628  -0.5859
 5LG  O20  O  OH1   0  -0.664  -3.7466  -4.9015   0.2823
 5LG  N03  N  NH1   0  -0.620   0.1854  -0.8011   0.7623
 5LG  C04  C  CH1   0  -0.249  -0.1608  -2.1765   0.4723
 5LG  C09  C  C     0   0.598  -1.6357  -2.3925   0.8263
 5LG  O21  O  O     0  -0.495  -2.0016  -2.4728   1.9890
 5LG  C05  C  CH2   0  -0.427   0.7406  -3.1328   1.2427
 5LG  C06  C  CH1   0  -0.244   2.2387  -2.9515   0.9813
 5LG  C07  C  CH3   0  -0.650   3.0203  -3.9916   1.7775
 5LG  C08  C  CH3   0  -0.671   2.5902  -3.0329  -0.5001
 5LG  H11  H  HCH2  0   0.253   5.6302   1.1953   1.0540
 5LG  H32  H  HCH2  0   0.245   5.1075  -0.4354   0.6162
 5LG  H33  H  HCR6  0   0.257   7.1276   2.4615  -0.4109
 5LG  H34  H  HCR6  0   0.259   8.7732   2.4148  -2.2457
 5LG  H35  H  HCR6  0   0.260   8.8979   0.4539  -3.7493
 5LG  H36  H  HCR6  0   0.259   7.3673  -1.4601  -3.4060
 5LG  H37  H  HCR6  0   0.254   5.7221  -1.4120  -1.5724
 5LG  H3   H  HCH2  0   0.268  -5.8466   1.2197   1.0099
 5LG  H5   H  HCH2  0   0.281  -5.2467   4.1629   0.4228
 5LG  H4   H  HCH2  0   0.290  -5.3695   3.4271   2.0172
 5LG  H6   H  HCH1  0   0.284   0.6748   1.5814   1.4153
 5LG  H7   H  HCH2  0   0.278   0.2498   3.6331   0.1360
 5LG  H8   H  HCH2  0   0.262  -0.3051   2.7047  -1.2448
 5LG  H9   H  HCR5  0   0.309  -3.0165   3.8477  -0.8641
 5LG  H1   H  HNH1  0   0.395  -6.1180   2.4937  -1.6364
 5LG  H10  H  HNH1  0   0.405   2.0402   1.8187  -1.1984
 5LG  H23  H  HNH1  0   0.396  -2.0420  -2.3315  -1.1472
 5LG  H24  H  HCH1  0   0.254  -4.1933  -2.4001   0.8663
 5LG  H25  H  HCH2  0   0.239  -4.3072  -1.6918  -2.1011
 5LG  H26  H  HCH2  0   0.251  -5.6496  -1.6523  -0.9735
 5LG  H27  H  HCH2  0   0.249  -4.3897   0.0582   0.4008
 5LG  H28  H  HCH2  0   0.286  -3.1268   0.0712  -0.8035
 5LG  H29  H  HCH2  0   0.201  -5.4268  -4.0048  -0.5551
 5LG  H30  H  HCH2  0   0.192  -4.0322  -4.1314  -1.6298
 5LG  H31  H  HOH1  0   0.456  -4.0007  -5.7805  -0.0124
 5LG  H12  H  HNH1  0   0.404   0.5221  -0.5821   1.6868
 5LG  H13  H  HCH1  0   0.273  -0.0182  -2.3331  -0.5986
 5LG  H14  H  HCH2  0   0.240   0.5457  -3.0277   2.3139
 5LG  H15  H  HCH2  0   0.240   0.4497  -4.1537   0.9736
 5LG  H16  H  HCH1  0   0.228   2.5375  -1.9640   1.3462
 5LG  H17  H  HCH3  0   0.215   2.7646  -5.0042   1.4566
 5LG  H18  H  HCH3  0   0.227   4.0956  -3.8637   1.6431
 5LG  H19  H  HCH3  0   0.226   2.8087  -3.9186   2.8458
 5LG  H20  H  HCH3  0   0.229   2.1261  -2.2357  -1.0833
 5LG  H21  H  HCH3  0   0.232   3.6693  -2.9493  -0.6449
 5LG  H22  H  HCH3  0   0.219   2.2735  -3.9877  -0.9282
 5LG  H2   H  HCH2  0   0.284  -7.0015   2.4255   0.5098
 5LG  O01  O  O     0  -0.487  -0.4555   0.0521  -1.2303

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
 5LG  O20  C19  single    1.406  0.020  1.406
 5LG  C19  C11  single    1.522  0.020  1.522
 5LG  O18  C14  double    1.225  0.020  1.225
 5LG  C11  C12  single    1.527  0.020  1.527
 5LG  C11  N10  single    1.447  0.020  1.447
 5LG  C12  C13  single    1.528  0.020  1.528
 5LG  C14  C13  single    1.511  0.020  1.511
 5LG  C14  N15  single    1.350  0.020  1.350
 5LG  N10  C09  single    1.339  0.020  1.339
 5LG  C17  C16  single    1.524  0.020  1.524
 5LG  C17  N26  single    1.447  0.020  1.447
 5LG  C16  N15  single    1.441  0.020  1.441
 5LG  O21  C09  double    1.222  0.020  1.222
 5LG  C09  C04  single    1.532  0.020  1.532
 5LG  N26  C25  aromatic  1.344  0.020  1.344
 5LG  N26  N27  aromatic  1.320  0.020  1.320
 5LG  C05  C04  single    1.523  0.020  1.523
 5LG  C05  C06  single    1.531  0.020  1.531
 5LG  C25  C24  aromatic  1.373  0.020  1.373
 5LG  C04  N03  single    1.448  0.020  1.448
 5LG  C07  C06  single    1.525  0.020  1.525
 5LG  N27  N28  aromatic  1.290  0.020  1.290
 5LG  C06  C08  single    1.525  0.020  1.525
 5LG  N03  C02  single    1.340  0.020  1.340
 5LG  O01  C02  double    1.222  0.020  1.222
 5LG  C24  N28  aromatic  1.350  0.020  1.350
 5LG  C24  C23  single    1.491  0.020  1.491
 5LG  C02  C22  single    1.530  0.020  1.530
 5LG  C23  C22  single    1.521  0.020  1.521
 5LG  C22  N29  single    1.447  0.020  1.447
 5LG  N29  C30  single    1.352  0.020  1.352
 5LG  C30  O39  double    1.214  0.020  1.214
 5LG  C30  O31  single    1.334  0.020  1.334
 5LG  N15  H1   single    0.860  0.020  1.020
 5LG  C16  H2   single    0.970  0.020  1.090
 5LG  C16  H3   single    0.970  0.020  1.090
 5LG  C17  H4   single    0.970  0.020  1.090
 5LG  C17  H5   single    0.970  0.020  1.090
 5LG  C22  H6   single    0.970  0.020  1.090
 5LG  C23  H7   single    0.970  0.020  1.090
 5LG  C23  H8   single    0.970  0.020  1.090
 5LG  C25  H9   single    0.930  0.020  1.080
 5LG  N29  H10  single    0.890  0.020  1.040
 5LG  N03  H12  single    0.860  0.020  1.020
 5LG  C04  H13  single    0.970  0.020  1.090
 5LG  C05  H14  single    0.970  0.020  1.090
 5LG  C05  H15  single    0.970  0.020  1.090
 5LG  C06  H16  single    0.970  0.020  1.090
 5LG  C07  H17  single    0.970  0.020  1.090
 5LG  C07  H18  single    0.970  0.020  1.090
 5LG  C07  H19  single    0.970  0.020  1.090
 5LG  C08  H20  single    0.970  0.020  1.090
 5LG  C08  H21  single    0.970  0.020  1.090
 5LG  C08  H22  single    0.970  0.020  1.090
 5LG  N10  H23  single    0.860  0.020  1.020
 5LG  C11  H24  single    0.970  0.020  1.090
 5LG  C12  H25  single    0.970  0.020  1.090
 5LG  C12  H26  single    0.970  0.020  1.090
 5LG  C13  H27  single    0.970  0.020  1.090
 5LG  C13  H28  single    0.970  0.020  1.090
 5LG  C19  H29  single    0.970  0.020  1.090
 5LG  C19  H30  single    0.970  0.020  1.090
 5LG  O20  H31  single    0.850  0.020  0.980
 5LG  O31  C1   single    1.434  0.020  1.434
 5LG  C1   C2   single    1.498  0.020  1.498
 5LG  C2   C3   aromatic  1.391  0.020  1.391
 5LG  C3   C4   aromatic  1.388  0.020  1.388
 5LG  C4   C5   aromatic  1.389  0.020  1.389
 5LG  C5   C6   aromatic  1.389  0.020  1.389
 5LG  C6   C7   aromatic  1.388  0.020  1.388
 5LG  C7   C2   aromatic  1.392  0.020  1.392
 5LG  C1   H11  single    0.970  0.020  1.090
 5LG  C1   H32  single    0.970  0.020  1.090
 5LG  C3   H33  single    0.930  0.020  1.080
 5LG  C4   H34  single    0.930  0.020  1.080
 5LG  C5   H35  single    0.930  0.020  1.080
 5LG  C6   H36  single    0.930  0.020  1.080
 5LG  C7   H37  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
 5LG  N29  C30  O31  110.85  3.000
 5LG  O31  C30  O39  124.11  3.000
 5LG  N29  C30  O39  125.03  3.000
 5LG  C1   O31  C30  116.86  3.000
 5LG  H32  C1   H11  108.04  3.000
 5LG  H32  C1   C2   110.70  3.000
 5LG  H11  C1   C2   111.03  3.000
 5LG  H32  C1   O31  110.11  3.000
 5LG  H11  C1   O31  110.03  3.000
 5LG  C2   C1   O31  106.94  3.000
 5LG  C7   C2   C3   119.12  3.000
 5LG  C7   C2   C1   120.32  3.000
 5LG  C3   C2   C1   120.56  3.000
 5LG  H33  C3   C4   119.73  3.000
 5LG  H33  C3   C2   119.75  3.000
 5LG  C4   C3   C2   120.51  3.000
 5LG  H34  C4   C5   120.11  3.000
 5LG  H34  C4   C3   119.89  3.000
 5LG  C5   C4   C3   120.00  3.000
 5LG  H35  C5   C6   120.05  3.000
 5LG  H35  C5   C4   120.09  3.000
 5LG  C6   C5   C4   119.86  3.000
 5LG  H36  C6   C7   119.89  3.000
 5LG  H36  C6   C5   120.14  3.000
 5LG  C7   C6   C5   119.97  3.000
 5LG  H37  C7   C6   119.69  3.000
 5LG  H37  C7   C2   119.77  3.000
 5LG  C6   C7   C2   120.54  3.000
 5LG  H1   N15  C14  114.52  3.000
 5LG  H1   N15  C16  115.61  3.000
 5LG  C14  N15  C16  129.80  3.000
 5LG  H3   C16  H2   106.30  3.000
 5LG  H3   C16  C17  110.11  3.000
 5LG  H2   C16  C17  107.63  3.000
 5LG  H3   C16  N15  111.05  3.000
 5LG  H2   C16  N15  108.46  3.000
 5LG  C17  C16  N15  113.00  3.000
 5LG  H4   C17  H5   107.87  3.000
 5LG  H5   C17  N26  107.90  3.000
 5LG  H4   C17  N26  108.18  3.000
 5LG  H5   C17  C16  110.64  3.000
 5LG  H4   C17  C16  109.83  3.000
 5LG  N26  C17  C16  112.28  3.000
 5LG  N27  N26  C25  110.95  3.000
 5LG  N27  N26  C17  120.43  3.000
 5LG  C25  N26  C17  128.56  3.000
 5LG  N03  C02  C22  114.75  3.000
 5LG  C22  C02  O01  121.31  3.000
 5LG  N03  C02  O01  123.76  3.000
 5LG  H6   C22  N29  108.08  3.000
 5LG  H6   C22  C23  108.87  3.000
 5LG  N29  C22  C23  110.36  3.000
 5LG  H6   C22  C02  110.22  3.000
 5LG  N29  C22  C02  107.83  3.000
 5LG  C23  C22  C02  111.42  3.000
 5LG  H8   C23  H7   106.83  3.000
 5LG  H8   C23  C24  109.92  3.000
 5LG  H7   C23  C24  109.93  3.000
 5LG  H8   C23  C22  110.37  3.000
 5LG  H7   C23  C22  108.06  3.000
 5LG  C24  C23  C22  111.60  3.000
 5LG  N28  C24  C25  107.46  3.000
 5LG  N28  C24  C23  122.52  3.000
 5LG  C25  C24  C23  129.98  3.000
 5LG  H9   C25  C24  132.61  3.000
 5LG  H9   C25  N26  123.15  3.000
 5LG  C24  C25  N26  104.24  3.000
 5LG  N28  N27  N26  107.81  3.000
 5LG  N27  N28  C24  109.53  3.000
 5LG  H10  N29  C22  117.39  3.000
 5LG  H10  N29  C30  118.02  3.000
 5LG  C22  N29  C30  121.43  3.000
 5LG  H23  N10  C09  117.63  3.000
 5LG  H23  N10  C11  117.04  3.000
 5LG  C09  N10  C11  125.28  3.000
 5LG  H24  C11  C19  108.59  3.000
 5LG  H24  C11  C12  108.96  3.000
 5LG  C19  C11  C12  110.25  3.000
 5LG  H24  C11  N10  107.43  3.000
 5LG  C12  C11  N10  110.68  3.000
 5LG  C19  C11  N10  110.85  3.000
 5LG  H26  C12  H25  106.67  3.000
 5LG  H26  C12  C13  109.61  3.000
 5LG  H25  C12  C13  109.78  3.000
 5LG  H26  C12  C11  108.03  3.000
 5LG  H25  C12  C11  109.83  3.000
 5LG  C13  C12  C11  112.73  3.000
 5LG  H28  C13  H27  106.29  3.000
 5LG  H28  C13  C14  106.79  3.000
 5LG  H27  C13  C14  113.52  3.000
 5LG  H28  C13  C12  109.83  3.000
 5LG  H27  C13  C12  109.52  3.000
 5LG  C14  C13  C12  110.73  3.000
 5LG  O18  C14  C13  120.16  3.000
 5LG  C13  C14  N15  119.39  3.000
 5LG  O18  C14  N15  120.45  3.000
 5LG  H30  C19  H29  106.96  3.000
 5LG  H30  C19  O20  111.82  3.000
 5LG  H29  C19  O20  111.83  3.000
 5LG  H30  C19  C11  108.79  3.000
 5LG  H29  C19  C11  108.29  3.000
 5LG  O20  C19  C11  109.03  3.000
 5LG  H31  O20  C19  108.15  3.000
 5LG  H12  N03  C04  118.03  3.000
 5LG  H12  N03  C02  118.65  3.000
 5LG  C04  N03  C02  123.26  3.000
 5LG  H13  C04  C05  109.19  3.000
 5LG  H13  C04  C09  109.40  3.000
 5LG  C05  C04  C09  111.36  3.000
 5LG  H13  C04  N03  107.55  3.000
 5LG  C05  C04  N03  110.71  3.000
 5LG  C09  C04  N03  108.54  3.000
 5LG  O21  C09  C04  121.17  3.000
 5LG  C04  C09  N10  114.22  3.000
 5LG  O21  C09  N10  124.57  3.000
 5LG  H15  C05  H14  106.44  3.000
 5LG  H15  C05  C06  109.16  3.000
 5LG  H14  C05  C06  109.27  3.000
 5LG  H15  C05  C04  107.68  3.000
 5LG  H14  C05  C04  109.24  3.000
 5LG  C06  C05  C04  114.72  3.000
 5LG  H16  C06  C08  108.01  3.000
 5LG  H16  C06  C07  107.54  3.000
 5LG  C08  C06  C07  110.65  3.000
 5LG  H16  C06  C05  108.48  3.000
 5LG  C08  C06  C05  112.65  3.000
 5LG  C07  C06  C05  109.36  3.000
 5LG  H19  C07  H18  107.69  3.000
 5LG  H19  C07  H17  107.70  3.000
 5LG  H18  C07  H17  107.65  3.000
 5LG  H19  C07  C06  111.46  3.000
 5LG  H18  C07  C06  111.14  3.000
 5LG  H17  C07  C06  111.02  3.000
 5LG  H22  C08  H21  107.53  3.000
 5LG  H22  C08  H20  107.78  3.000
 5LG  H21  C08  H20  107.07  3.000
 5LG  H22  C08  C06  111.12  3.000
 5LG  H21  C08  C06  110.65  3.000
 5LG  H20  C08  C06  112.47  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
 5LG  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 5LG  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 5LG  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 5LG  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 5LG  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 5LG  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 5LG  CONST_07  N28  C24  C25  N26     0.00   0.0  0
 5LG  CONST_08  C24  N28  N27  N26     0.00   0.0  0
 5LG  CONST_09  N27  N26  C25  C24     0.00   0.0  0
 5LG  CONST_10  N28  N27  N26  C25     0.00   0.0  0
 5LG  CONST_11  N27  N28  C24  C25     0.00   0.0  0
 5LG  CONST_12  C13  C14  N15  C16     0.00   0.0  0
 5LG  CONST_13  C04  N03  C02  C22   180.00   0.0  0
 5LG  CONST_14  C04  C09  N10  C11   180.00   0.0  0
 5LG  CONST_15  C4   C3   C2   C1    180.00   0.0  0
 5LG  CONST_16  C6   C7   C2   C1    180.00   0.0  0
 5LG  CONST_17  O18  C14  N15  C16   180.00   0.0  0
 5LG  CONST_18  C04  N03  C02  O01     0.00   0.0  0
 5LG  CONST_19  O21  C09  N10  C11     0.00   0.0  0
 5LG  CONST_20  H34  C4   C3   C2    180.00   0.0  0
 5LG  CONST_21  H36  C6   C7   C2    180.00   0.0  0
 5LG  CONST_22  H37  C7   C2   C3    180.00   0.0  0
 5LG  CONST_23  H35  C5   C4   C3    180.00   0.0  0
 5LG  CONST_24  H33  C3   C4   C5    180.00   0.0  0
 5LG  CONST_25  H9   C25  N26  C17     0.00   0.0  0
 5LG  CONST_26  H12  N03  C02  C22     0.00   0.0  0
 5LG  CONST_27  H1   N15  C14  C13   180.00   0.0  0
 5LG  CONST_28  H23  N10  C09  C04     0.00   0.0  0
 5LG  Var_01    C12  C13  C14  N15   123.38  30.0  1
 5LG  Var_02    N26  C17  C16  N15   -62.07  30.0  1
 5LG  Var_03    C25  N26  C17  C16    94.71  30.0  1
 5LG  Var_04    C14  N15  C16  C17    97.39  30.0  1
 5LG  Var_05    C25  C24  C23  C22  -159.23  30.0  1
 5LG  Var_06    C14  C13  C12  C11  -178.89  30.0  1
 5LG  Var_07    C3   C2   C1   O31    91.92  30.0  2
 5LG  Var_08    C2   C1   O31  C30   174.73  30.0  3
 5LG  Var_09    C22  N29  C30  O39   -12.92  30.0  1
 5LG  Var_10    C07  C06  C05  C04  -178.34  30.0  3
 5LG  Var_11    N29  C30  O31  C1   -179.39  30.0  2
 5LG  Var_12    H17  C07  C06  C05    62.45  30.0  3
 5LG  Var_13    H20  C08  C06  C05    63.12  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
 5LG  chir_01  C22  C02  C23  N29  positiv
 5LG  chir_02  C11  N10  C12  C19  negativ
 5LG  chir_03  C04  N03  C09  C05  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
 5LG  plan-1  C17  0.020
 5LG  plan-1  N26  0.020
 5LG  plan-1  C23  0.020
 5LG  plan-1  C24  0.020
 5LG  plan-1  C25  0.020
 5LG  plan-1  N27  0.020
 5LG  plan-1  N28  0.020
 5LG  plan-1  H9   0.020
 5LG  plan-2  C30  0.020
 5LG  plan-2  O39  0.020
 5LG  plan-2  O31  0.020
 5LG  plan-2  N29  0.020
 5LG  plan-3  C1   0.020
 5LG  plan-3  C2   0.020
 5LG  plan-3  C3   0.020
 5LG  plan-3  C4   0.020
 5LG  plan-3  C5   0.020
 5LG  plan-3  C6   0.020
 5LG  plan-3  C7   0.020
 5LG  plan-3  H33  0.020
 5LG  plan-3  H34  0.020
 5LG  plan-3  H35  0.020
 5LG  plan-3  H36  0.020
 5LG  plan-3  H37  0.020
 5LG  plan-4  C02  0.020
 5LG  plan-4  C22  0.020
 5LG  plan-4  N03  0.020
 5LG  plan-4  C04  0.020
 5LG  plan-4  H12  0.020
 5LG  plan-4  O01  0.020
 5LG  plan-5  N15  0.020
 5LG  plan-5  C16  0.020
 5LG  plan-5  C13  0.020
 5LG  plan-5  C14  0.020
 5LG  plan-5  O18  0.020
 5LG  plan-5  H1   0.020
 5LG  plan-6  N10  0.020
 5LG  plan-6  C11  0.020
 5LG  plan-6  C04  0.020
 5LG  plan-6  C09  0.020
 5LG  plan-6  O21  0.020
 5LG  plan-6  H23  0.020

