# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 21 19:41:11 2022
#   Inital geometry file: a 220 line input string
#   Ligand name: (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(/C=C/[C@H](O)[C@@H](C)CCC(O)=O)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O
#
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
 LMB  LMB  "Leptomycin B, bound form"  ligand  92  40  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LMB
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
 LMB  O6   O  O     0  -0.448  -41.6850  68.9128  33.7658
 LMB  C24  C  C     0   0.516  -41.2563  70.0093  34.0481
 LMB  O5   O  OH1   0  -0.608  -41.3158  70.4996  35.2894
 LMB  C23  C  C1    0  -0.438  -40.6262  70.9673  33.1356
 LMB  C22  C  C     0   0.208  -40.3681  70.7455  31.8366
 LMB  C33  C  CH3   0  -0.740  -40.6746  69.4775  31.0977
 LMB  C21  C  CH2   0  -0.542  -39.7245  71.8278  31.0236
 LMB  C20  C  CH1   0  -0.287  -40.6143  72.3669  29.8873
 LMB  C32  C  CH3   0  -0.677  -39.7665  73.2362  28.9631
 LMB  C19  C  CH1   0   0.115  -41.8477  73.1061  30.4398
 LMB  O4   O  OH1   0  -0.670  -41.5084  74.3860  30.9309
 LMB  C18  C  CH1   0  -0.403  -42.9364  73.2841  29.3767
 LMB  C31  C  CH3   0  -0.649  -44.0152  74.2976  29.7880
 LMB  C17  C  C     0   0.428  -43.6742  71.9885  29.0939
 LMB  O3   O  O     0  -0.394  -43.9259  71.1833  29.9615
 LMB  C16  C  CH1   0  -0.430  -44.1009  71.7600  27.6489
 LMB  C30  C  CH3   0  -0.645  -45.3759  70.9354  27.5315
 LMB  C15  C  C1    0  -0.262  -42.9218  71.0572  27.0401
 LMB  C14  C  C     0   0.126  -41.9726  71.5551  26.2310
 LMB  C29  C  CH3   0  -0.769  -41.9775  72.9438  25.6679
 LMB  C13  C  C1    0  -0.267  -40.8270  70.6938  25.9361
 LMB  C12  C  C1    0  -0.230  -39.6511  71.0991  25.4502
 LMB  C11  C  CH2   0  -0.476  -38.4284  70.2405  25.3919
 LMB  C10  C  CH1   0  -0.304  -37.5760  70.4405  26.6632
 LMB  C28  C  CH3   0  -0.659  -38.2159  69.7584  27.8734
 LMB  C9   C  C1    0  -0.260  -36.1755  69.9273  26.4721
 LMB  C8   C  C     0   0.129  -35.0738  70.3825  27.0908
 LMB  C26  C  CH2   0  -0.492  -33.7121  69.7686  26.8844
 LMB  C27  C  CH3   0  -0.679  -33.6348  68.6118  25.9017
 LMB  C7   C  C1    0  -0.288  -35.1665  71.4974  28.0329
 LMB  C6   C  C1    0  -0.236  -34.1918  71.9979  28.7961
 LMB  C5   C  CH1   0   0.006  -34.4723  73.0777  29.7983
 LMB  O2   O  OH1   0  -0.674  -33.3854  73.9804  29.7881
 LMB  C4   C  CH1   0  -0.267  -34.7412  72.4796  31.1942
 LMB  C25  C  CH3   0  -0.656  -33.5307  71.7394  31.7533
 LMB  C3   C  CH2   0  -0.427  -35.2432  73.5171  32.2040
 LMB  C2   C  CH2   0  -0.607  -36.5234  74.2132  31.7660
 LMB  C1   C  C     0   0.555  -37.2205  74.9599  32.8689
 LMB  O1'  O  OH1   0  -0.598  -38.3809  75.4694  32.4552
 LMB  O1   O  O     0  -0.433  -36.8066  75.1032  33.9912
 LMB  H1   H  HOH1  0   0.474  -41.7383  69.8526  35.8730
 LMB  H2   H  H     0   0.260  -40.3533  71.9250  33.5642
 LMB  H3   H  HCH3  0   0.260  -40.3310  68.5968  31.6358
 LMB  H4   H  HCH3  0   0.255  -41.7491  69.3604  30.9480
 LMB  H5   H  HCH3  0   0.253  -40.2049  69.4843  30.1159
 LMB  H6   H  HCH2  0   0.266  -38.8126  71.4200  30.5726
 LMB  H7   H  HCH2  0   0.244  -39.4027  72.6507  31.6677
 LMB  H8   H  HCH1  0   0.244  -40.9700  71.5098  29.3039
 LMB  H9   H  HCH3  0   0.241  -38.9800  72.6361  28.5031
 LMB  H10  H  HCH3  0   0.239  -40.3511  73.6760  28.1555
 LMB  H11  H  HCH3  0   0.225  -39.2844  74.0498  29.5062
 LMB  H12  H  HCH1  0   0.215  -42.2770  72.5023  31.2507
 LMB  H13  H  HOH1  0   0.446  -40.9104  74.2810  31.6772
 LMB  H14  H  HCH1  0   0.263  -42.4911  73.6339  28.4404
 LMB  H15  H  HCH3  0   0.249  -43.6011  75.3010  29.8523
 LMB  H16  H  HCH3  0   0.237  -44.8250  74.3272  29.0564
 LMB  H17  H  HCH3  0   0.229  -44.4480  74.0404  30.7554
 LMB  H18  H  HCH1  0   0.273  -44.2537  72.7352  27.1800
 LMB  H19  H  HCH3  0   0.236  -46.2086  71.4209  28.0416
 LMB  H20  H  HCH3  0   0.238  -45.6477  70.8199  26.4828
 LMB  H21  H  HCH3  0   0.228  -45.2529  69.9394  27.9559
 LMB  H22  H  H     0   0.249  -42.8051  70.0281  27.3744
 LMB  H23  H  HCH3  0   0.251  -42.9058  73.4741  25.8662
 LMB  H24  H  HCH3  0   0.248  -41.1636  73.5433  26.0804
 LMB  H25  H  HCH3  0   0.252  -41.8303  72.9184  24.5867
 LMB  H26  H  H     0   0.236  -40.9335  69.6520  26.2300
 LMB  H27  H  H     0   0.243  -39.5101  72.1412  25.1771
 LMB  H28  H  HCH2  0   0.234  -38.6926  69.1830  25.2951
 LMB  H29  H  HCH2  0   0.242  -37.8319  70.5036  24.5144
 LMB  H30  H  HCH1  0   0.244  -37.5502  71.5168  26.8594
 LMB  H31  H  HCH3  0   0.232  -37.6588  69.9825  28.7842
 LMB  H32  H  HCH3  0   0.240  -39.2438  70.0915  28.0240
 LMB  H33  H  HCH3  0   0.224  -38.2303  68.6738  27.7470
 LMB  H34  H  H     0   0.237  -36.0855  69.0769  25.8025
 LMB  H35  H  HCH2  0   0.231  -33.3319  69.4354  27.8559
 LMB  H36  H  HCH2  0   0.232  -33.0216  70.5568  26.5666
 LMB  H37  H  HCH3  0   0.238  -32.6072  68.2575  25.8223
 LMB  H38  H  HCH3  0   0.223  -34.2482  67.7674  26.2188
 LMB  H39  H  HCH3  0   0.223  -33.9598  68.9041  24.9024
 LMB  H40  H  H     0   0.231  -36.1435  71.9591  28.1381
 LMB  H41  H  H     0   0.248  -33.1829  71.5973  28.7653
 LMB  H42  H  HCH1  0   0.226  -35.3921  73.5859  29.4744
 LMB  H43  H  HOH1  0   0.449  -33.5658  74.6888  30.4144
 LMB  H44  H  HCH1  0   0.228  -35.5514  71.7547  31.0503
 LMB  H45  H  HCH3  0   0.228  -33.7624  71.3093  32.7286
 LMB  H46  H  HCH3  0   0.231  -33.2170  70.9204  31.1047
 LMB  H47  H  HCH3  0   0.219  -32.6784  72.4079  31.8814
 LMB  H48  H  HCH2  0   0.227  -34.4640  74.2563  32.4157
 LMB  H49  H  HCH2  0   0.244  -35.4193  72.9975  33.1484
 LMB  H50  H  HCH2  0   0.283  -36.3372  74.9291  30.9593
 LMB  H51  H  HCH2  0   0.283  -37.2271  73.4868  31.3477
 LMB  H52  H  HOH1  0   0.477  -38.8057  75.9525  33.1800

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
 LMB  C30  C16  single  1.523  0.020  1.523
 LMB  C27  C26  single  1.520  0.020  1.520
 LMB  C26  C8   single  1.508  0.020  1.508
 LMB  C11  C12  single  1.495  0.020  1.495
 LMB  C11  C10  single  1.544  0.020  1.544
 LMB  C13  C12  double  1.335  0.020  1.335
 LMB  C13  C14  single  1.463  0.020  1.463
 LMB  C15  C16  single  1.502  0.020  1.502
 LMB  C15  C14  double  1.343  0.020  1.343
 LMB  O2   C5   single  1.413  0.020  1.413
 LMB  C8   C9   double  1.343  0.020  1.343
 LMB  C8   C7   single  1.463  0.020  1.463
 LMB  C9   C10  single  1.504  0.020  1.504
 LMB  C16  C17  single  1.524  0.020  1.524
 LMB  C14  C29  single  1.499  0.020  1.499
 LMB  C7   C6   double  1.335  0.020  1.335
 LMB  C6   C5   single  1.500  0.020  1.500
 LMB  C10  C28  single  1.530  0.020  1.530
 LMB  C5   C4   single  1.542  0.020  1.542
 LMB  O3   C17  double  1.210  0.020  1.210
 LMB  C17  C18  single  1.517  0.020  1.517
 LMB  C25  C4   single  1.525  0.020  1.525
 LMB  C2   C3   single  1.522  0.020  1.522
 LMB  C2   C1   single  1.503  0.020  1.503
 LMB  O1   C1   double  1.205  0.020  1.205
 LMB  C4   C3   single  1.532  0.020  1.532
 LMB  C1   O1'  single  1.333  0.020  1.333
 LMB  C31  C18  single  1.536  0.020  1.536
 LMB  C18  C19  single  1.532  0.020  1.532
 LMB  C33  C22  single  1.499  0.020  1.499
 LMB  C19  C20  single  1.540  0.020  1.540
 LMB  C19  O4   single  1.412  0.020  1.412
 LMB  C20  C32  single  1.526  0.020  1.526
 LMB  C20  C21  single  1.541  0.020  1.541
 LMB  O6   C24  double  1.211  0.020  1.211
 LMB  C22  C21  single  1.499  0.020  1.499
 LMB  C22  C23  double  1.343  0.020  1.343
 LMB  C24  C23  single  1.465  0.020  1.465
 LMB  C24  O5   single  1.336  0.020  1.336
 LMB  O5   H1   single  0.850  0.020  0.980
 LMB  C23  H2   single  0.930  0.020  1.080
 LMB  C33  H3   single  0.970  0.020  1.090
 LMB  C33  H4   single  0.970  0.020  1.090
 LMB  C33  H5   single  0.970  0.020  1.090
 LMB  C21  H6   single  0.970  0.020  1.090
 LMB  C21  H7   single  0.970  0.020  1.090
 LMB  C20  H8   single  0.970  0.020  1.090
 LMB  C32  H9   single  0.970  0.020  1.090
 LMB  C32  H10  single  0.970  0.020  1.090
 LMB  C32  H11  single  0.970  0.020  1.090
 LMB  C19  H12  single  0.970  0.020  1.090
 LMB  O4   H13  single  0.850  0.020  0.980
 LMB  C18  H14  single  0.970  0.020  1.090
 LMB  C31  H15  single  0.970  0.020  1.090
 LMB  C31  H16  single  0.970  0.020  1.090
 LMB  C31  H17  single  0.970  0.020  1.090
 LMB  C16  H18  single  0.970  0.020  1.090
 LMB  C30  H19  single  0.970  0.020  1.090
 LMB  C30  H20  single  0.970  0.020  1.090
 LMB  C30  H21  single  0.970  0.020  1.090
 LMB  C15  H22  single  0.930  0.020  1.080
 LMB  C29  H23  single  0.970  0.020  1.090
 LMB  C29  H24  single  0.970  0.020  1.090
 LMB  C29  H25  single  0.970  0.020  1.090
 LMB  C13  H26  single  0.930  0.020  1.080
 LMB  C12  H27  single  0.930  0.020  1.080
 LMB  C11  H28  single  0.970  0.020  1.090
 LMB  C11  H29  single  0.970  0.020  1.090
 LMB  C10  H30  single  0.970  0.020  1.090
 LMB  C28  H31  single  0.970  0.020  1.090
 LMB  C28  H32  single  0.970  0.020  1.090
 LMB  C28  H33  single  0.970  0.020  1.090
 LMB  C9   H34  single  0.930  0.020  1.080
 LMB  C26  H35  single  0.970  0.020  1.090
 LMB  C26  H36  single  0.970  0.020  1.090
 LMB  C27  H37  single  0.970  0.020  1.090
 LMB  C27  H38  single  0.970  0.020  1.090
 LMB  C27  H39  single  0.970  0.020  1.090
 LMB  C7   H40  single  0.930  0.020  1.080
 LMB  C6   H41  single  0.930  0.020  1.080
 LMB  C5   H42  single  0.970  0.020  1.090
 LMB  O2   H43  single  0.850  0.020  0.980
 LMB  C4   H44  single  0.970  0.020  1.090
 LMB  C25  H45  single  0.970  0.020  1.090
 LMB  C25  H46  single  0.970  0.020  1.090
 LMB  C25  H47  single  0.970  0.020  1.090
 LMB  C3   H48  single  0.970  0.020  1.090
 LMB  C3   H49  single  0.970  0.020  1.090
 LMB  C2   H50  single  0.970  0.020  1.090
 LMB  C2   H51  single  0.970  0.020  1.090
 LMB  O1'  H52  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
 LMB  C23  C24  O5   110.96  3.000
 LMB  O5   C24  O6   122.23  3.000
 LMB  C23  C24  O6   126.81  3.000
 LMB  H1   O5   C24  109.52  3.000
 LMB  H2   C23  C22  118.68  3.000
 LMB  H2   C23  C24  116.08  3.000
 LMB  C22  C23  C24  125.24  3.000
 LMB  C21  C22  C33  115.54  3.000
 LMB  C21  C22  C23  119.21  3.000
 LMB  C33  C22  C23  125.25  3.000
 LMB  H5   C33  H4   107.57  3.000
 LMB  H5   C33  H3   108.36  3.000
 LMB  H4   C33  H3   106.98  3.000
 LMB  H5   C33  C22  110.55  3.000
 LMB  H4   C33  C22  111.08  3.000
 LMB  H3   C33  C22  112.11  3.000
 LMB  H7   C21  H6   106.11  3.000
 LMB  H7   C21  C20  109.94  3.000
 LMB  H6   C21  C20  107.89  3.000
 LMB  H7   C21  C22  110.51  3.000
 LMB  H6   C21  C22  108.17  3.000
 LMB  C20  C21  C22  113.88  3.000
 LMB  H8   C20  C19  107.84  3.000
 LMB  H8   C20  C32  107.66  3.000
 LMB  C19  C20  C32  112.88  3.000
 LMB  H8   C20  C21  107.84  3.000
 LMB  C32  C20  C21  108.98  3.000
 LMB  C19  C20  C21  111.46  3.000
 LMB  H11  C32  H10  107.77  3.000
 LMB  H11  C32  H9   107.56  3.000
 LMB  H10  C32  H9   107.23  3.000
 LMB  H11  C32  C20  111.65  3.000
 LMB  H10  C32  C20  112.38  3.000
 LMB  H9   C32  C20  110.03  3.000
 LMB  H12  C19  C18  107.37  3.000
 LMB  H12  C19  O4   109.60  3.000
 LMB  C18  C19  O4   107.87  3.000
 LMB  H12  C19  C20  108.29  3.000
 LMB  O4   C19  C20  111.54  3.000
 LMB  C18  C19  C20  112.07  3.000
 LMB  H13  O4   C19  108.67  3.000
 LMB  H14  C18  C17  108.14  3.000
 LMB  H14  C18  C31  107.69  3.000
 LMB  C17  C18  C31  105.77  3.000
 LMB  H14  C18  C19  109.98  3.000
 LMB  C31  C18  C19  112.94  3.000
 LMB  C17  C18  C19  112.07  3.000
 LMB  H17  C31  H16  107.85  3.000
 LMB  H17  C31  H15  108.44  3.000
 LMB  H16  C31  H15  107.28  3.000
 LMB  H17  C31  C18  111.13  3.000
 LMB  H16  C31  C18  111.06  3.000
 LMB  H15  C31  C18  110.92  3.000
 LMB  C16  C17  O3   121.45  3.000
 LMB  O3   C17  C18  122.38  3.000
 LMB  C16  C17  C18  116.16  3.000
 LMB  H18  C16  C15  110.70  3.000
 LMB  H18  C16  C30  109.45  3.000
 LMB  C15  C16  C30  111.89  3.000
 LMB  H18  C16  C17  108.19  3.000
 LMB  C15  C16  C17  103.58  3.000
 LMB  C30  C16  C17  112.88  3.000
 LMB  H21  C30  H20  107.83  3.000
 LMB  H21  C30  H19  108.12  3.000
 LMB  H20  C30  H19  107.88  3.000
 LMB  H21  C30  C16  111.74  3.000
 LMB  H20  C30  C16  109.90  3.000
 LMB  H19  C30  C16  111.23  3.000
 LMB  H22  C15  C14  117.38  3.000
 LMB  H22  C15  C16  113.71  3.000
 LMB  C14  C15  C16  128.74  3.000
 LMB  C13  C14  C29  118.18  3.000
 LMB  C29  C14  C15  124.59  3.000
 LMB  C13  C14  C15  117.17  3.000
 LMB  H25  C29  H24  106.65  3.000
 LMB  H25  C29  H23  107.89  3.000
 LMB  H24  C29  H23  107.44  3.000
 LMB  H25  C29  C14  110.50  3.000
 LMB  H24  C29  C14  111.37  3.000
 LMB  H23  C29  C14  112.72  3.000
 LMB  H26  C13  C12  118.38  3.000
 LMB  H26  C13  C14  115.63  3.000
 LMB  C12  C13  C14  125.74  3.000
 LMB  H27  C12  C11  115.78  3.000
 LMB  H27  C12  C13  119.80  3.000
 LMB  C11  C12  C13  124.06  3.000
 LMB  H29  C11  H28  107.06  3.000
 LMB  H29  C11  C10  109.18  3.000
 LMB  H28  C11  C10  109.36  3.000
 LMB  H29  C11  C12  109.84  3.000
 LMB  H28  C11  C12  111.16  3.000
 LMB  C10  C11  C12  110.18  3.000
 LMB  H30  C10  C9   109.66  3.000
 LMB  H30  C10  C28  107.86  3.000
 LMB  C9   C10  C28  109.75  3.000
 LMB  H30  C10  C11  106.75  3.000
 LMB  C28  C10  C11  111.28  3.000
 LMB  C9   C10  C11  111.44  3.000
 LMB  H33  C28  H32  107.86  3.000
 LMB  H33  C28  H31  107.91  3.000
 LMB  H32  C28  H31  107.65  3.000
 LMB  H33  C28  C10  110.91  3.000
 LMB  H32  C28  C10  111.54  3.000
 LMB  H31  C28  C10  110.82  3.000
 LMB  H34  C9   C8   118.78  3.000
 LMB  H34  C9   C10  115.00  3.000
 LMB  C8   C9   C10  126.14  3.000
 LMB  C7   C8   C26  117.11  3.000
 LMB  C7   C8   C9   120.20  3.000
 LMB  C26  C8   C9   122.67  3.000
 LMB  H36  C26  H35  104.93  3.000
 LMB  H36  C26  C27  109.15  3.000
 LMB  H35  C26  C27  108.93  3.000
 LMB  H36  C26  C8   108.43  3.000
 LMB  H35  C26  C8   108.42  3.000
 LMB  C27  C26  C8   116.38  3.000
 LMB  H39  C27  H38  107.84  3.000
 LMB  H39  C27  H37  107.54  3.000
 LMB  H38  C27  H37  107.44  3.000
 LMB  H39  C27  C26  111.92  3.000
 LMB  H38  C27  C26  111.88  3.000
 LMB  H37  C27  C26  110.03  3.000
 LMB  H40  C7   C6   116.23  3.000
 LMB  H40  C7   C8   116.34  3.000
 LMB  C6   C7   C8   127.42  3.000
 LMB  H41  C6   C5   117.28  3.000
 LMB  H41  C6   C7   121.58  3.000
 LMB  C5   C6   C7   121.02  3.000
 LMB  H42  C5   C4   107.46  3.000
 LMB  H42  C5   O2   110.25  3.000
 LMB  C4   C5   O2   112.85  3.000
 LMB  H42  C5   C6   107.00  3.000
 LMB  C4   C5   C6   110.99  3.000
 LMB  O2   C5   C6   108.14  3.000
 LMB  H43  O2   C5   108.74  3.000
 LMB  H44  C4   C3   106.98  3.000
 LMB  H44  C4   C25  108.28  3.000
 LMB  C3   C4   C25  110.31  3.000
 LMB  H44  C4   C5   105.45  3.000
 LMB  C3   C4   C5   113.02  3.000
 LMB  C25  C4   C5   112.44  3.000
 LMB  H47  C25  H46  107.77  3.000
 LMB  H47  C25  H45  107.62  3.000
 LMB  H46  C25  H45  107.26  3.000
 LMB  H47  C25  C4   111.45  3.000
 LMB  H46  C25  C4   112.01  3.000
 LMB  H45  C25  C4   110.52  3.000
 LMB  H49  C3   H48  105.59  3.000
 LMB  H49  C3   C2   109.32  3.000
 LMB  H48  C3   C2   110.22  3.000
 LMB  H49  C3   C4   107.49  3.000
 LMB  H48  C3   C4   110.57  3.000
 LMB  C2   C3   C4   113.31  3.000
 LMB  H51  C2   H50  105.18  3.000
 LMB  H51  C2   C1   108.17  3.000
 LMB  H50  C2   C1   107.14  3.000
 LMB  H51  C2   C3   110.33  3.000
 LMB  H50  C2   C3   111.61  3.000
 LMB  C1   C2   C3   113.96  3.000
 LMB  O1   C1   O1'  122.86  3.000
 LMB  O1'  C1   C2   111.46  3.000
 LMB  O1   C1   C2   125.68  3.000
 LMB  H52  O1'  C1   109.87  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
 LMB  CONST_01  H1   O5   C24  O6      0.00   0.0  0
 LMB  CONST_02  H1   O5   C24  C23   180.00   0.0  0
 LMB  CONST_03  H52  O1'  C1   C2    180.00   0.0  0
 LMB  CONST_04  H52  O1'  C1   O1      0.00   0.0  0
 LMB  Var_01    C33  C22  C23  C24    -0.28   0.0  2
 LMB  Var_02    C21  C22  C23  C24   179.61   0.0  2
 LMB  Var_03    C13  C14  C15  C16   171.44   0.0  2
 LMB  Var_04    C29  C14  C15  C16    -5.56   0.0  2
 LMB  Var_05    C11  C12  C13  C14   168.51   0.0  2
 LMB  Var_06    C26  C8   C9   C10   177.26   0.0  2
 LMB  Var_07    C7   C8   C9   C10    -1.28   0.0  2
 LMB  Var_08    C5   C6   C7   C8   -174.99   0.0  2
 LMB  Var_09    C22  C23  C24  O6     -3.33  30.0  2
 LMB  Var_10    C22  C23  C24  O5    176.89  30.0  2
 LMB  Var_11    C20  C21  C22  C23  -115.78  30.0  3
 LMB  Var_12    C20  C21  C22  C33    64.12  30.0  3
 LMB  Var_13    C12  C13  C14  C15  -162.17  30.0  1
 LMB  Var_14    C12  C13  C14  C29    15.03  30.0  1
 LMB  Var_15    C10  C11  C12  C13   -92.41  30.0  1
 LMB  Var_16    C27  C26  C8   C9      1.44  30.0  2
 LMB  Var_17    C6   C7   C8   C9    174.68  30.0  2
 LMB  Var_18    C6   C7   C8   C26    -3.94  30.0  2
 LMB  Var_19    C7   C8   C26  C27  -179.98  30.0  3
 LMB  Var_20    C1   C2   C3   C4    165.09  30.0  2
 LMB  Var_21    O1   C1   C2   C3      4.79  30.0  3
 LMB  Var_22    O1'  C1   C2   C3   -175.56  30.0  3
 LMB  Var_23    H2   C23  C22  C33   179.62   0.0  2
 LMB  Var_24    H2   C23  C22  C21    -0.49   0.0  2
 LMB  Var_25    H27  C12  C13  C14    -4.18   0.0  2
 LMB  Var_26    H22  C15  C14  C29   179.49   0.0  2
 LMB  Var_27    H22  C15  C14  C13    -3.51   0.0  2
 LMB  Var_28    H26  C13  C12  C11    -5.50   0.0  2
 LMB  Var_29    H41  C6   C7   C8      0.85   0.0  2
 LMB  Var_30    H34  C9   C8   C26     0.57   0.0  2
 LMB  Var_31    H34  C9   C8   C7   -177.97   0.0  2
 LMB  Var_32    H40  C7   C6   C5      3.75   0.0  2
 LMB  Var_33    H2   C23  C24  O6    176.77  30.0  2
 LMB  Var_34    H2   C23  C24  O5     -3.01  30.0  2
 LMB  Var_35    H3   C33  C22  C23   -48.51  30.0  3
 LMB  Var_36    H4   C33  C22  C23    71.13  30.0  3
 LMB  Var_37    H5   C33  C22  C23  -169.53  30.0  3
 LMB  Var_38    H6   C21  C22  C23   124.30  30.0  3
 LMB  Var_39    H7   C21  C22  C23     8.54  30.0  3
 LMB  Var_40    H6   C21  C22  C33   -55.81  30.0  3
 LMB  Var_41    H7   C21  C22  C33  -171.56  30.0  3
 LMB  Var_42    H3   C33  C22  C21   131.60  30.0  3
 LMB  Var_43    H4   C33  C22  C21  -108.76  30.0  3
 LMB  Var_44    H5   C33  C22  C21    10.58  30.0  3
 LMB  Var_45    H26  C13  C14  C15    11.98  30.0  1
 LMB  Var_46    H23  C29  C14  C15    -8.14  30.0  3
 LMB  Var_47    H24  C29  C14  C15   112.71  30.0  3
 LMB  Var_48    H25  C29  C14  C15  -128.94  30.0  3
 LMB  Var_49    H26  C13  C14  C29  -170.82  30.0  1
 LMB  Var_50    H28  C11  C12  C13    28.98  30.0  1
 LMB  Var_51    H29  C11  C12  C13   147.27  30.0  1
 LMB  Var_52    H23  C29  C14  C13   174.88  30.0  3
 LMB  Var_53    H24  C29  C14  C13   -64.27  30.0  3
 LMB  Var_54    H25  C29  C14  C13    54.08  30.0  3
 LMB  Var_55    H27  C12  C11  C10    80.54  30.0  3
 LMB  Var_56    H35  C26  C8   C9   -121.71  30.0  2
 LMB  Var_57    H36  C26  C8   C9    124.89  30.0  2
 LMB  Var_58    H40  C7   C8   C9     -4.07  30.0  2
 LMB  Var_59    H37  C27  C26  C8    179.25  30.0  3
 LMB  Var_60    H38  C27  C26  C8    -61.40  30.0  3
 LMB  Var_61    H39  C27  C26  C8     59.76  30.0  3
 LMB  Var_62    H40  C7   C8   C26   177.31  30.0  2
 LMB  Var_63    H35  C26  C8   C7     56.88  30.0  2
 LMB  Var_64    H36  C26  C8   C7    -56.52  30.0  2
 LMB  Var_65    H50  C2   C3   C4    -73.37  30.0  2
 LMB  Var_66    H51  C2   C3   C4     43.18  30.0  2
 LMB  Var_67    H48  C3   C2   C1    -70.41  30.0  3
 LMB  Var_68    H49  C3   C2   C1     45.24  30.0  3
 LMB  Var_69    H50  C2   C1   O1'    60.46  30.0  2
 LMB  Var_70    H51  C2   C1   O1'   -52.47  30.0  2
 LMB  Var_71    H50  C2   C1   O1   -119.18  30.0  2
 LMB  Var_72    H51  C2   C1   O1    127.89  30.0  2
 LMB  Var_73    H27  C12  C13  H26  -178.19   0.0  2
 LMB  Var_74    H41  C6   C7   H40   179.59   0.0  2

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
 LMB  chir_01  C20  C19  C32  C21  negativ
 LMB  chir_02  C19  O4   C20  C18  positiv
 LMB  chir_03  C18  C19  C31  C17  positiv
 LMB  chir_04  C16  C30  C15  C17  positiv
 LMB  chir_05  C10  C11  C9   C28  positiv
 LMB  chir_06  C5   O2   C6   C4   negativ
 LMB  chir_07  C4   C5   C25  C3   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
 LMB  plan-1  C24  0.020
 LMB  plan-1  C23  0.020
 LMB  plan-1  C22  0.020
 LMB  plan-1  C33  0.020
 LMB  plan-1  C21  0.020
 LMB  plan-1  H2   0.020
 LMB  plan-2  C18  0.020
 LMB  plan-2  C17  0.020
 LMB  plan-2  O3   0.020
 LMB  plan-2  C16  0.020
 LMB  plan-3  O6   0.020
 LMB  plan-3  C24  0.020
 LMB  plan-3  O5   0.020
 LMB  plan-3  C23  0.020
 LMB  plan-3  H1   0.020
 LMB  plan-4  C2   0.020
 LMB  plan-4  C1   0.020
 LMB  plan-4  O1'  0.020
 LMB  plan-4  O1   0.020
 LMB  plan-4  H52  0.020
 LMB  plan-5  C14  0.020
 LMB  plan-5  C13  0.020
 LMB  plan-5  C12  0.020
 LMB  plan-5  C11  0.020
 LMB  plan-5  H26  0.020
 LMB  plan-5  H27  0.020
 LMB  plan-6  C16  0.020
 LMB  plan-6  C15  0.020
 LMB  plan-6  C14  0.020
 LMB  plan-6  C29  0.020
 LMB  plan-6  C13  0.020
 LMB  plan-6  H22  0.020
 LMB  plan-7  C10  0.020
 LMB  plan-7  C9   0.020
 LMB  plan-7  C8   0.020
 LMB  plan-7  C26  0.020
 LMB  plan-7  C7   0.020
 LMB  plan-7  H34  0.020
 LMB  plan-8  C8   0.020
 LMB  plan-8  C7   0.020
 LMB  plan-8  C6   0.020
 LMB  plan-8  C5   0.020
 LMB  plan-8  H40  0.020
 LMB  plan-8  H41  0.020

