# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 01:36:12 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCc1nc2cnc3cc(c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c5ccccc5)c6c(C)onc6C
#
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
 LWB  LWB  4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole  ligand  71  38  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LWB
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
 LWB  C15  C  CR66  0   0.137   0.3252  -2.7442  -0.0456
 LWB  C20  C  CR5   0   0.257   4.6267  -1.7312  -1.2642
 LWB  C21  C  CH3   0  -0.744   4.1848  -2.3691  -2.5320
 LWB  C28  C  CH3   0  -0.773   4.5480  -0.1977   2.0585
 LWB  C01  C  CH3   0  -0.400  -7.2914  -1.1754   1.7915
 LWB  O05  O  O2    0  -0.477  -5.9538  -1.5933   1.6581
 LWB  C06  C  CH2   0  -0.237  -5.4846  -1.4455   0.3438
 LWB  C09  C  CR5   0   0.400  -4.0508  -1.8567   0.2837
 LWB  N10  N  N     0  -0.451  -3.7120  -3.0944   0.0493
 LWB  C11  C  CR56  0   0.040  -2.3514  -3.0975   0.0158
 LWB  C12  C  CR16  0  -0.139  -1.4668  -4.1792  -0.1600
 LWB  N14  N  N     0  -0.440  -0.1788  -4.0060  -0.1648
 LWB  C16  C  CR16  0  -0.343   1.7259  -2.6075  -0.1140
 LWB  C18  C  CR6   0  -0.092   2.3515  -1.3881  -0.0767
 LWB  C19  C  CR5   0  -0.151   3.8098  -1.2906  -0.1847
 LWB  N25  N  N     0  -0.190   5.8834  -1.4925  -1.0239
 LWB  O26  O  O     0  -0.344   5.9316  -0.9043   0.2077
 LWB  C27  C  CR5   0   0.429   4.7011  -0.7832   0.7065
 LWB  C32  C  CR6   0   0.395   1.5507  -0.2182   0.0060
 LWB  O33  O  O2    0  -0.464   2.2152   0.9440  -0.0549
 LWB  C34  C  CH2   0  -0.199   1.4829   2.1608  -0.0539
 LWB  C37  C  CH1   0  -0.274   2.4559   3.3049  -0.2056
 LWB  C39  C  CH2   0  -0.472   1.7334   4.6714  -0.1824
 LWB  C42  C  CH2   0  -0.284   2.5152   5.5087   0.8393
 LWB  N45  N  NH1   0  -0.609   3.7986   4.8287   0.9276
 LWB  C47  C  CH2   0  -0.274   3.4739   3.4145   0.9322
 LWB  C50  C  CR16  0  -0.479   0.1826  -0.3146   0.1171
 LWB  C52  C  CR66  0   0.137  -0.4589  -1.5705   0.1179
 LWB  C53  C  CR56  0   0.384  -1.8554  -1.8151   0.2071
 LWB  N54  N  NR5   0  -0.553  -2.9615  -1.0292   0.4199
 LWB  C55  C  CH1   0  -0.195  -2.8977   0.3761   0.8280
 LWB  C57  C  CH3   0  -0.660  -3.9969   0.8142   1.7935
 LWB  C61  C  CR6   0   0.113  -2.7857   1.3098  -0.3578
 LWB  C62  C  CR16  0  -0.294  -2.2228   2.5690  -0.1560
 LWB  C64  C  CR16  0  -0.243  -2.1060   3.4691  -1.2039
 LWB  C66  C  CR16  0  -0.262  -2.5545   3.1220  -2.4722
 LWB  C68  C  CR16  0  -0.236  -3.1151   1.8706  -2.6800
 LWB  C70  C  CR16  0  -0.307  -3.2286   0.9675  -1.6293
 LWB  H1   H  HCH3  0   0.257   3.3826  -1.7910  -2.9902
 LWB  H2   H  HCH3  0   0.263   5.0081  -2.4437  -3.2395
 LWB  H3   H  HCH3  0   0.260   3.7993  -3.3732  -2.3521
 LWB  H4   H  HCH3  0   0.270   5.4960   0.1730   2.4429
 LWB  H5   H  HCH3  0   0.274   3.8367   0.6266   2.0427
 LWB  H6   H  HCH3  0   0.273   4.1661  -0.9451   2.7550
 LWB  H7   H  HCH3  0   0.209  -7.4151  -0.1165   1.5364
 LWB  H8   H  HCH3  0   0.212  -7.9688  -1.7585   1.1574
 LWB  H9   H  HCH3  0   0.242  -7.5815  -1.3171   2.8311
 LWB  H10  H  HCH2  0   0.257  -6.0311  -2.1011  -0.3455
 LWB  H11  H  HCH2  0   0.224  -5.6193  -0.4224  -0.0270
 LWB  H12  H  HCR6  0   0.266  -1.8501  -5.1872  -0.2830
 LWB  H13  H  HCR6  0   0.259   2.3148  -3.5119  -0.2051
 LWB  H14  H  HCH2  0   0.239   0.7563   2.1678  -0.8756
 LWB  H15  H  HCH2  0   0.221   0.9219   2.2637   0.8845
 LWB  H16  H  HCH1  0   0.255   2.9877   3.1927  -1.1540
 LWB  H17  H  HCH2  0   0.246   1.7392   5.1281  -1.1716
 LWB  H18  H  HCH2  0   0.236   0.6873   4.5748   0.1162
 LWB  H19  H  HCH2  0   0.227   2.6397   6.5466   0.5255
 LWB  H20  H  HCH2  0   0.200   1.9751   5.5197   1.7966
 LWB  H21  H  HNH1  0   0.349   4.3093   5.1001   1.7577
 LWB  H23  H  HCH2  0   0.193   3.0109   3.0835   1.8778
 LWB  H24  H  HCH2  0   0.234   4.3622   2.8020   0.7666
 LWB  H25  H  HCR6  0   0.280  -0.4084   0.5855   0.1400
 LWB  H26  H  HCH1  0   0.284  -1.9776   0.4456   1.4108
 LWB  H27  H  HCH3  0   0.263  -3.6897   1.7646   2.2277
 LWB  H28  H  HCH3  0   0.240  -4.9568   0.9811   1.3122
 LWB  H29  H  HCH3  0   0.260  -4.1159   0.1020   2.6065
 LWB  H30  H  HCR6  0   0.265  -1.8610   2.8457   0.8283
 LWB  H31  H  HCR6  0   0.261  -1.6594   4.4398  -1.0305
 LWB  H32  H  HCR6  0   0.260  -2.4605   3.8201  -3.2934
 LWB  H33  H  HCR6  0   0.261  -3.4615   1.5870  -3.6653
 LWB  H34  H  HCR6  0   0.254  -3.6514  -0.0102  -1.8248

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
 LWB  N45  C47  single    1.451  0.020  1.451
 LWB  N45  C42  single    1.455  0.020  1.455
 LWB  C47  C37  single    1.531  0.020  1.531
 LWB  C42  C39  single    1.535  0.020  1.535
 LWB  C68  C70  aromatic  1.390  0.020  1.390
 LWB  C68  C66  aromatic  1.387  0.020  1.387
 LWB  C37  C39  single    1.546  0.020  1.546
 LWB  C37  C34  single    1.510  0.020  1.510
 LWB  C70  C61  aromatic  1.389  0.020  1.389
 LWB  C66  C64  aromatic  1.389  0.020  1.389
 LWB  C34  O33  single    1.420  0.020  1.420
 LWB  C61  C55  single    1.513  0.020  1.513
 LWB  C61  C62  aromatic  1.394  0.020  1.394
 LWB  C64  C62  aromatic  1.386  0.020  1.386
 LWB  C01  O05  single    1.408  0.020  1.408
 LWB  C57  C55  single    1.527  0.020  1.527
 LWB  C55  N54  single    1.465  0.020  1.465
 LWB  O33  C32  single    1.340  0.020  1.340
 LWB  O05  C06  single    1.403  0.020  1.403
 LWB  C50  C32  aromatic  1.376  0.020  1.376
 LWB  C50  C52  aromatic  1.410  0.020  1.410
 LWB  C32  C18  aromatic  1.420  0.020  1.420
 LWB  C28  C27  single    1.481  0.020  1.481
 LWB  N54  C09  aromatic  1.375  0.020  1.375
 LWB  N54  C53  aromatic  1.373  0.020  1.373
 LWB  C06  C09  single    1.493  0.020  1.493
 LWB  C27  O26  aromatic  1.333  0.020  1.333
 LWB  C27  C19  aromatic  1.359  0.020  1.359
 LWB  C09  N10  aromatic  1.304  0.020  1.304
 LWB  O26  N25  aromatic  1.366  0.020  1.366
 LWB  C52  C53  aromatic  1.421  0.020  1.421
 LWB  C52  C15  aromatic  1.421  0.020  1.421
 LWB  C18  C19  single    1.466  0.020  1.466
 LWB  C18  C16  aromatic  1.371  0.020  1.371
 LWB  C53  C11  aromatic  1.388  0.020  1.388
 LWB  C19  C20  aromatic  1.424  0.020  1.424
 LWB  N25  C20  aromatic  1.302  0.020  1.302
 LWB  C20  C21  single    1.486  0.020  1.486
 LWB  N10  C11  aromatic  1.361  0.020  1.361
 LWB  C16  C15  aromatic  1.409  0.020  1.409
 LWB  C15  N14  aromatic  1.364  0.020  1.364
 LWB  C11  C12  aromatic  1.408  0.020  1.408
 LWB  N14  C12  aromatic  1.300  0.020  1.300
 LWB  C21  H1   single    0.970  0.020  1.090
 LWB  C21  H2   single    0.970  0.020  1.090
 LWB  C21  H3   single    0.970  0.020  1.090
 LWB  C28  H4   single    0.970  0.020  1.090
 LWB  C28  H5   single    0.970  0.020  1.090
 LWB  C28  H6   single    0.970  0.020  1.090
 LWB  C01  H7   single    0.970  0.020  1.090
 LWB  C01  H8   single    0.970  0.020  1.090
 LWB  C01  H9   single    0.970  0.020  1.090
 LWB  C06  H10  single    0.970  0.020  1.090
 LWB  C06  H11  single    0.970  0.020  1.090
 LWB  C12  H12  single    0.930  0.020  1.080
 LWB  C16  H13  single    0.930  0.020  1.080
 LWB  C34  H14  single    0.970  0.020  1.090
 LWB  C34  H15  single    0.970  0.020  1.090
 LWB  C37  H16  single    0.970  0.020  1.090
 LWB  C39  H17  single    0.970  0.020  1.090
 LWB  C39  H18  single    0.970  0.020  1.090
 LWB  C42  H19  single    0.970  0.020  1.090
 LWB  C42  H20  single    0.970  0.020  1.090
 LWB  N45  H21  single    0.890  0.020  1.040
 LWB  C47  H23  single    0.970  0.020  1.090
 LWB  C47  H24  single    0.970  0.020  1.090
 LWB  C50  H25  single    0.930  0.020  1.080
 LWB  C55  H26  single    0.970  0.020  1.090
 LWB  C57  H27  single    0.970  0.020  1.090
 LWB  C57  H28  single    0.970  0.020  1.090
 LWB  C57  H29  single    0.970  0.020  1.090
 LWB  C62  H30  single    0.930  0.020  1.080
 LWB  C64  H31  single    0.930  0.020  1.080
 LWB  C66  H32  single    0.930  0.020  1.080
 LWB  C68  H33  single    0.930  0.020  1.080
 LWB  C70  H34  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
 LWB  C52  C15  C16  118.29  3.000
 LWB  C16  C15  N14  116.92  3.000
 LWB  C52  C15  N14  124.77  3.000
 LWB  N25  C20  C19  110.93  3.000
 LWB  N25  C20  C21  121.55  3.000
 LWB  C19  C20  C21  127.52  3.000
 LWB  H3   C21  H2   108.16  3.000
 LWB  H3   C21  H1   107.31  3.000
 LWB  H2   C21  H1   108.66  3.000
 LWB  H3   C21  C20  111.07  3.000
 LWB  H2   C21  C20  111.05  3.000
 LWB  H1   C21  C20  110.48  3.000
 LWB  H6   C28  H5   107.41  3.000
 LWB  H6   C28  H4   108.24  3.000
 LWB  H5   C28  H4   108.44  3.000
 LWB  H6   C28  C27  110.38  3.000
 LWB  H5   C28  C27  110.70  3.000
 LWB  H4   C28  C27  111.54  3.000
 LWB  H9   C01  H8   108.58  3.000
 LWB  H9   C01  H7   108.54  3.000
 LWB  H8   C01  H7   108.03  3.000
 LWB  H9   C01  O05  107.76  3.000
 LWB  H8   C01  O05  112.00  3.000
 LWB  H7   C01  O05  111.84  3.000
 LWB  C06  O05  C01  112.03  3.000
 LWB  H11  C06  H10  106.49  3.000
 LWB  H11  C06  C09  111.19  3.000
 LWB  H10  C06  C09  106.77  3.000
 LWB  H11  C06  O05  111.95  3.000
 LWB  H10  C06  O05  111.04  3.000
 LWB  C09  C06  O05  109.26  3.000
 LWB  N54  C09  N10  112.53  3.000
 LWB  N10  C09  C06  121.20  3.000
 LWB  N54  C09  C06  126.24  3.000
 LWB  C11  N10  C09  105.44  3.000
 LWB  C53  C11  C12  120.15  3.000
 LWB  C12  C11  N10  129.25  3.000
 LWB  C53  C11  N10  110.59  3.000
 LWB  H12  C12  N14  118.25  3.000
 LWB  H12  C12  C11  120.38  3.000
 LWB  N14  C12  C11  121.37  3.000
 LWB  C12  N14  C15  119.29  3.000
 LWB  H13  C16  C18  119.79  3.000
 LWB  H13  C16  C15  117.62  3.000
 LWB  C18  C16  C15  122.59  3.000
 LWB  C32  C18  C19  120.70  3.000
 LWB  C19  C18  C16  120.75  3.000
 LWB  C32  C18  C16  118.49  3.000
 LWB  C27  C19  C18  129.00  3.000
 LWB  C18  C19  C20  127.32  3.000
 LWB  C27  C19  C20  103.68  3.000
 LWB  O26  N25  C20  106.24  3.000
 LWB  C27  O26  N25  110.12  3.000
 LWB  O26  C27  C19  109.04  3.000
 LWB  C19  C27  C28  132.72  3.000
 LWB  O26  C27  C28  118.21  3.000
 LWB  C50  C32  O33  123.88  3.000
 LWB  C50  C32  C18  120.50  3.000
 LWB  O33  C32  C18  115.61  3.000
 LWB  C34  O33  C32  119.17  3.000
 LWB  H15  C34  H14  107.52  3.000
 LWB  H15  C34  C37  110.12  3.000
 LWB  H14  C34  C37  110.29  3.000
 LWB  H15  C34  O33  110.15  3.000
 LWB  H14  C34  O33  110.28  3.000
 LWB  C37  C34  O33  108.48  3.000
 LWB  H16  C37  C47  109.19  3.000
 LWB  H16  C37  C39  109.33  3.000
 LWB  C47  C37  C39  103.67  3.000
 LWB  H16  C37  C34  108.84  3.000
 LWB  C39  C37  C34  111.55  3.000
 LWB  C47  C37  C34  114.10  3.000
 LWB  H18  C39  H17  106.88  3.000
 LWB  H18  C39  C42  110.73  3.000
 LWB  H17  C39  C42  111.90  3.000
 LWB  H18  C39  C37  111.93  3.000
 LWB  H17  C39  C37  110.76  3.000
 LWB  C42  C39  C37  104.72  3.000
 LWB  H20  C42  H19  107.28  3.000
 LWB  H20  C42  N45  112.65  3.000
 LWB  H19  C42  N45  111.17  3.000
 LWB  H20  C42  C39  109.57  3.000
 LWB  H19  C42  C39  112.67  3.000
 LWB  N45  C42  C39  103.57  3.000
 LWB  H21  N45  C47  111.83  3.000
 LWB  H21  N45  C42  111.70  3.000
 LWB  C47  N45  C42  104.97  3.000
 LWB  H24  C47  H23  107.64  3.000
 LWB  H24  C47  N45  111.36  3.000
 LWB  H23  C47  N45  112.88  3.000
 LWB  H24  C47  C37  112.85  3.000
 LWB  H23  C47  C37  109.66  3.000
 LWB  N45  C47  C37  102.49  3.000
 LWB  H25  C50  C52  119.64  3.000
 LWB  H25  C50  C32  119.26  3.000
 LWB  C52  C50  C32  120.98  3.000
 LWB  C53  C52  C50  126.91  3.000
 LWB  C53  C52  C15  114.05  3.000
 LWB  C50  C52  C15  118.98  3.000
 LWB  N54  C53  C52  134.66  3.000
 LWB  C52  C53  C11  120.11  3.000
 LWB  N54  C53  C11  105.20  3.000
 LWB  C55  N54  C53  123.85  3.000
 LWB  C53  N54  C09  106.16  3.000
 LWB  C55  N54  C09  129.76  3.000
 LWB  H26  C55  C61  108.47  3.000
 LWB  H26  C55  C57  104.53  3.000
 LWB  C61  C55  C57  111.82  3.000
 LWB  H26  C55  N54  104.28  3.000
 LWB  C57  C55  N54  114.84  3.000
 LWB  C61  C55  N54  112.13  3.000
 LWB  H29  C57  H28  109.58  3.000
 LWB  H29  C57  H27  107.72  3.000
 LWB  H28  C57  H27  106.96  3.000
 LWB  H29  C57  C55  111.32  3.000
 LWB  H28  C57  C55  113.56  3.000
 LWB  H27  C57  C55  107.42  3.000
 LWB  C70  C61  C62  118.93  3.000
 LWB  C62  C61  C55  118.28  3.000
 LWB  C70  C61  C55  122.79  3.000
 LWB  H30  C62  C64  119.49  3.000
 LWB  H30  C62  C61  119.77  3.000
 LWB  C64  C62  C61  120.74  3.000
 LWB  H31  C64  C66  120.23  3.000
 LWB  H31  C64  C62  119.73  3.000
 LWB  C66  C64  C62  120.04  3.000
 LWB  H32  C66  C68  120.24  3.000
 LWB  H32  C66  C64  120.24  3.000
 LWB  C68  C66  C64  119.52  3.000
 LWB  H33  C68  C70  119.46  3.000
 LWB  H33  C68  C66  120.14  3.000
 LWB  C70  C68  C66  120.39  3.000
 LWB  H34  C70  C68  118.81  3.000
 LWB  H34  C70  C61  120.81  3.000
 LWB  C68  C70  C61  120.38  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
 LWB  CONST_01  C32  C50  C52  C15     0.00   0.0  0
 LWB  CONST_02  N54  C53  C52  C15   180.00   0.0  0
 LWB  CONST_03  C11  C53  C52  C15     0.00   0.0  0
 LWB  CONST_04  C32  C18  C16  C15     0.00   0.0  0
 LWB  CONST_05  C19  C18  C16  C15   180.00   0.0  0
 LWB  CONST_06  C11  C12  N14  C15     0.00   0.0  0
 LWB  CONST_07  O26  C27  C19  C20     0.00   0.0  0
 LWB  CONST_10  C27  O26  N25  C20     0.00   0.0  0
 LWB  CONST_11  C52  C53  N54  C09   180.00   0.0  0
 LWB  CONST_12  C11  C53  N54  C09     0.00   0.0  0
 LWB  CONST_13  C53  C11  N10  C09     0.00   0.0  0
 LWB  CONST_14  C12  C11  N10  C09   180.00   0.0  0
 LWB  CONST_15  C53  N54  C09  N10     0.00   0.0  0
 LWB  CONST_16  N54  C53  C11  N10     0.00   0.0  0
 LWB  CONST_17  C52  C53  C11  N10   180.00   0.0  0
 LWB  CONST_18  N14  C12  C11  N10   180.00   0.0  0
 LWB  CONST_19  C50  C52  C53  C11   180.00   0.0  0
 LWB  CONST_20  N54  C09  N10  C11     0.00   0.0  0
 LWB  CONST_21  N54  C53  C11  C12   180.00   0.0  0
 LWB  CONST_22  C52  C53  C11  C12     0.00   0.0  0
 LWB  CONST_23  C52  C15  N14  C12     0.00   0.0  0
 LWB  CONST_24  C16  C15  N14  C12   180.00   0.0  0
 LWB  CONST_25  C50  C52  C15  N14   180.00   0.0  0
 LWB  CONST_26  C53  C52  C15  N14     0.00   0.0  0
 LWB  CONST_27  C18  C16  C15  N14   180.00   0.0  0
 LWB  CONST_28  C53  C11  C12  N14     0.00   0.0  0
 LWB  CONST_29  C50  C32  C18  C16     0.00   0.0  0
 LWB  CONST_31  C50  C52  C15  C16     0.00   0.0  0
 LWB  CONST_32  C53  C52  C15  C16   180.00   0.0  0
 LWB  CONST_33  C52  C50  C32  C18     0.00   0.0  0
 LWB  CONST_34  O26  C27  C19  C18   180.00   0.0  0
 LWB  CONST_35  N25  C20  C19  C18   180.00   0.0  0
 LWB  CONST_36  C52  C15  C16  C18     0.00   0.0  0
 LWB  CONST_37  N25  O26  C27  C19     0.00   0.0  0
 LWB  CONST_38  C50  C32  C18  C19   180.00   0.0  0
 LWB  CONST_39  O26  N25  C20  C19     0.00   0.0  0
 LWB  CONST_40  C27  C19  C20  N25     0.00   0.0  0
 LWB  CONST_42  C53  C52  C50  C32   180.00   0.0  0
 LWB  CONST_43  N54  C53  C52  C50     0.00   0.0  0
 LWB  CONST_44  C66  C68  C70  C61     0.00   0.0  0
 LWB  CONST_45  C66  C64  C62  C61     0.00   0.0  0
 LWB  CONST_46  C68  C70  C61  C62     0.00   0.0  0
 LWB  CONST_47  C68  C66  C64  C62     0.00   0.0  0
 LWB  CONST_48  C70  C68  C66  C64     0.00   0.0  0
 LWB  CONST_49  C70  C61  C62  C64     0.00   0.0  0
 LWB  CONST_50  C28  C27  C19  C20   180.00   0.0  0
 LWB  CONST_51  C27  C19  C20  C21   180.00   0.0  0
 LWB  CONST_52  C18  C19  C20  C21     0.00   0.0  0
 LWB  CONST_53  O26  N25  C20  C21   180.00   0.0  0
 LWB  CONST_54  N25  O26  C27  C28   180.00   0.0  0
 LWB  CONST_55  C18  C19  C27  C28     0.00   0.0  0
 LWB  CONST_56  C53  N54  C09  C06   180.00   0.0  0
 LWB  CONST_57  C11  N10  C09  C06   180.00   0.0  0
 LWB  CONST_58  C55  N54  C09  N10   180.00   0.0  0
 LWB  CONST_59  C55  N54  C53  C11   180.00   0.0  0
 LWB  CONST_60  O33  C32  C18  C16   180.00   0.0  0
 LWB  CONST_61  O33  C32  C18  C19     0.00   0.0  0
 LWB  CONST_62  C52  C50  C32  O33   180.00   0.0  0
 LWB  CONST_63  C55  N54  C53  C52     0.00   0.0  0
 LWB  CONST_64  C68  C70  C61  C55   180.00   0.0  0
 LWB  CONST_65  C64  C62  C61  C55   180.00   0.0  0
 LWB  CONST_66  H25  C50  C52  C15   180.00   0.0  0
 LWB  CONST_67  H12  C12  N14  C15   180.00   0.0  0
 LWB  CONST_68  H13  C16  C15  N14     0.00   0.0  0
 LWB  CONST_69  H33  C68  C70  C61   180.00   0.0  0
 LWB  CONST_70  H31  C64  C62  C61   180.00   0.0  0
 LWB  CONST_71  H34  C70  C61  C62   180.00   0.0  0
 LWB  CONST_72  H32  C66  C64  C62   180.00   0.0  0
 LWB  CONST_73  H30  C62  C64  C66   180.00   0.0  0
 LWB  Var_01    C42  N45  C47  C37    46.09  30.0  1
 LWB  Var_02    N45  C42  C39  C37    19.90  30.0  1
 LWB  Var_03    C47  N45  C42  C39   -41.42  30.0  1
 LWB  Var_04    N54  C09  C06  O05   -93.06  30.0  2
 LWB  Var_05    C37  C34  O33  C32  -176.91  30.0  1
 LWB  Var_06    C50  C32  O33  C34    -2.32  30.0  2
 LWB  Var_07    H4   C28  C27  C19  -175.74  30.0  2
 LWB  Var_08    H1   C21  C20  C19    49.68  30.0  2
 LWB  Var_09    C09  C06  O05  C01   177.89  30.0  3
 LWB  Var_10    H7   C01  O05  C06   -60.67  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
 LWB  chir_01  C37  C47  C39  C34  positiv
 LWB  chir_02  C55  C61  C57  N54  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
 LWB  plan-1  C20  0.020
 LWB  plan-1  C21  0.020
 LWB  plan-1  C28  0.020
 LWB  plan-1  C18  0.020
 LWB  plan-1  C19  0.020
 LWB  plan-1  N25  0.020
 LWB  plan-1  O26  0.020
 LWB  plan-1  C27  0.020
 LWB  plan-2  C55  0.020
 LWB  plan-2  C61  0.020
 LWB  plan-2  C62  0.020
 LWB  plan-2  C64  0.020
 LWB  plan-2  C66  0.020
 LWB  plan-2  C68  0.020
 LWB  plan-2  C70  0.020
 LWB  plan-2  H30  0.020
 LWB  plan-2  H31  0.020
 LWB  plan-2  H32  0.020
 LWB  plan-2  H33  0.020
 LWB  plan-2  H34  0.020
 LWB  plan-3  C15  0.020
 LWB  plan-3  C06  0.020
 LWB  plan-3  C09  0.020
 LWB  plan-3  N10  0.020
 LWB  plan-3  C11  0.020
 LWB  plan-3  C12  0.020
 LWB  plan-3  N14  0.020
 LWB  plan-3  C16  0.020
 LWB  plan-3  C18  0.020
 LWB  plan-3  C19  0.020
 LWB  plan-3  C32  0.020
 LWB  plan-3  O33  0.020
 LWB  plan-3  C50  0.020
 LWB  plan-3  C52  0.020
 LWB  plan-3  C53  0.020
 LWB  plan-3  N54  0.020
 LWB  plan-3  C55  0.020
 LWB  plan-3  H12  0.020
 LWB  plan-3  H13  0.020
 LWB  plan-3  H25  0.020

