# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 07:15:24 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[[(1~{E},3~{Z})-5-azanyl-4-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-methanoyl-amino]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)\C(O)=C\C=C\N(C=O)[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O
#
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
 L3W  L3W  '[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[[(1~{E},3~{Z})-5-azanyl-4-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-methanoyl-amino]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate'  ligand  73  46  .  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_L3W
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
 L3W  C1   C  CR16   0   0.043  27.0059  -10.5163  -30.5078
 L3W  C3   C  CR6    0   0.455  26.4747  -10.5799  -28.2711
 L3W  N6   N  N      0  -0.455  27.3100  -11.7934  -30.6592
 L3W  C8   C  CR15   0   0.100  27.1306  -14.0088  -27.9652
 L3W  C10  C  CH1    0   0.230  27.8546  -14.7605  -30.2650
 L3W  C12  C  CH1    0  -0.068  29.1218  -15.5066  -29.8538
 L3W  C14  C  CH1    0  -0.033  28.9744  -16.7738  -30.6884
 L3W  C16  C  CH1    0  -0.014  27.4849  -17.0452  -30.5625
 L3W  C19  C  CH2    0  -0.181  27.1016  -17.9490  -29.3974
 L3W  O28  O  O2     0  -0.608  32.1209  -18.4161  -28.8463
 L3W  C30  C  CH1    0   0.002  30.9571  -20.4552  -29.5002
 L3W  C32  C  CH1    0  -0.011  31.0085  -21.9773  -29.5732
 L3W  C34  C  CH1    0  -0.052  30.1479  -22.2640  -30.8188
 L3W  N2   N  N      0  -0.472  26.6075   -9.8850  -29.4065
 L3W  C4   C  CR56   0  -0.012  26.7688  -11.9550  -28.3012
 L3W  C5   C  CR56   0   0.486  27.1758  -12.4707  -29.5212
 L3W  N7   N  NR5    0  -0.544  27.4096  -13.7970  -29.2908
 L3W  N9   N  N      0  -0.450  26.7455  -12.9349  -27.3422
 L3W  O18  O  O2     0  -0.494  26.8758  -15.7545  -30.4362
 L3W  O20  O  O2     0  -0.619  27.4248  -17.3786  -28.1512
 L3W  P21  P  P      0   1.390  28.4763  -18.0280  -27.0624
 L3W  O22  O  OP    -1  -0.781  28.5528  -17.0156  -25.9682
 L3W  O23  O  O      0  -0.772  28.1409  -19.4653  -26.8312
 L3W  O24  O  O2     0  -0.765  29.8533  -17.9960  -27.9633
 L3W  P25  P  P      0   1.404  31.3943  -17.5182  -27.6870
 L3W  O26  O  OP    -1  -0.774  31.8320  -17.9509  -26.3287
 L3W  O27  O  O      0  -0.771  31.5766  -16.0901  -28.1330
 L3W  C29  C  CH2    0  -0.192  32.1271  -19.8300  -28.7708
 L3W  C36  C  CH1    0   0.199  30.3107  -20.9769  -31.6544
 L3W  O38  O  O2     0  -0.496  30.9812  -20.0361  -30.8529
 L3W  N39  N  NT     0  -0.520  31.0008  -21.0851  -32.9223
 L3W  C40  C  C1     0   0.021  30.6127  -20.2917  -34.0010
 L3W  C41  C  C1     0  -0.333  29.7149  -19.2962  -34.0004
 L3W  C42  C  C1     0  -0.307  29.4212  -18.5829  -35.2201
 L3W  C43  C  C      0   0.142  28.6198  -17.5110  -35.3388
 L3W  C44  C  C      0   0.471  28.3912  -16.9110  -36.6908
 L3W  O45  O  O      0  -0.485  28.8488  -17.4153  -37.7091
 L3W  N46  N  NH2    0  -0.812  27.6556  -15.7898  -36.6932
 L3W  O47  O  OH1    0  -0.677  27.9570  -16.8953  -34.3377
 L3W  C48  C  C1     0   0.263  32.1700  -21.7824  -33.0440
 L3W  O49  O  O      0  -0.431  32.7172  -22.3865  -32.1517
 L3W  O50  O  OH1    0  -0.670  28.7900  -22.3527  -30.4635
 L3W  O51  O  OH1    0  -0.659  30.4708  -22.5323  -28.4005
 L3W  O52  O  OH1    0  -0.698  29.2805  -16.4773  -32.0427
 L3W  O53  O  OH1    0  -0.694  30.2904  -14.7906  -30.0857
 L3W  N54  N  NH2    0  -0.817  26.0648   -9.9536  -27.1660
 L3W  H1   H  HCR6   0   0.248  27.0921   -9.8966  -31.3943
 L3W  H2   H  HCR5   0   0.299  27.2331  -14.9837  -27.5133
 L3W  H3   H  HCH1   0   0.248  28.0132  -14.1944  -31.1890
 L3W  H4   H  HCH1   0   0.248  29.0358  -15.7665  -28.7993
 L3W  H5   H  HCH1   0   0.275  29.5851  -17.6065  -30.3388
 L3W  H6   H  HCH1   0   0.253  27.1015  -17.5289  -31.4687
 L3W  H7   H  HCH2   0   0.236  26.0204  -18.1141  -29.4307
 L3W  H8   H  HCH2   0   0.222  27.5724  -18.9256  -29.5558
 L3W  H9   H  HCH1   0   0.243  30.0139  -20.1646  -29.0234
 L3W  H10  H  HCH1   0   0.247  32.0329  -22.3168  -29.7459
 L3W  H11  H  HCH1   0   0.248  30.4667  -23.1653  -31.3501
 L3W  H14  H  HCH2   0   0.220  32.1241  -20.1826  -27.7346
 L3W  H15  H  HCH2   0   0.227  33.0595  -20.1727  -29.2289
 L3W  H16  H  HCH1   0   0.258  29.3005  -20.6341  -31.8922
 L3W  H17  H  H      0   0.292  31.1329  -20.5359  -34.9204
 L3W  H18  H  H      0   0.273  29.2009  -19.0073  -33.0925
 L3W  H19  H  H      0   0.259  29.8941  -18.9359  -36.1282
 L3W  H20  H  HNH2   0   0.398  27.4654  -15.3172  -37.5610
 L3W  H21  H  HNH2   0   0.406  27.3136  -15.3773  -35.8430
 L3W  H22  H  HOH1   0   0.493  28.4716  -16.8521  -33.5027
 L3W  H23  H  H      0   0.222  32.5764  -21.7446  -34.0650
 L3W  H24  H  HOH1   0   0.446  28.7550  -22.7230  -29.5714
 L3W  H25  H  HOH1   0   0.465  30.8316  -23.4158  -28.2756
 L3W  H26  H  HOH1   0   0.464  30.1016  -15.9682  -32.0660
 L3W  H27  H  HOH1   0   0.458  30.9285  -15.1798  -29.4410
 L3W  H28  H  HNH2   0   0.401  25.9184   -8.9589  -27.1735
 L3W  H29  H  HNH2   0   0.409  26.0127  -10.4364  -26.2863

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
 L3W  N46  C44  single    1.341  0.020  1.341
 L3W  O45  C44  double    1.225  0.020  1.225
 L3W  C44  C43  single    1.497  0.020  1.497
 L3W  C43  O47  single    1.349  0.020  1.349
 L3W  C43  C42  double    1.344  0.020  1.344
 L3W  C42  C41  single    1.443  0.020  1.443
 L3W  C41  C40  double    1.341  0.020  1.341
 L3W  C40  N39  single    1.394  0.020  1.394
 L3W  N39  C36  single    1.448  0.020  1.448
 L3W  N39  C48  single    1.367  0.020  1.367
 L3W  C36  O38  single    1.406  0.020  1.406
 L3W  C36  C34  single    1.543  0.020  1.543
 L3W  C48  O49  double    1.209  0.020  1.209
 L3W  O50  C34  single    1.406  0.020  1.406
 L3W  O38  C30  single    1.416  0.020  1.416
 L3W  C34  C32  single    1.541  0.020  1.541
 L3W  O52  C14  single    1.420  0.020  1.420
 L3W  C30  C32  single    1.525  0.020  1.525
 L3W  C30  C29  single    1.514  0.020  1.514
 L3W  C32  O51  single    1.404  0.020  1.404
 L3W  O28  C29  single    1.416  0.020  1.416
 L3W  O28  P25  single    1.636  0.020  1.636
 L3W  O27  P25  deloc     1.507  0.020  1.507
 L3W  C14  C16  single    1.519  0.020  1.519
 L3W  C14  C12  single    1.524  0.020  1.524
 L3W  C16  C19  single    1.524  0.020  1.524
 L3W  C16  O18  single    1.433  0.020  1.433
 L3W  P25  O26  deloc     1.491  0.020  1.491
 L3W  P25  O24  single    1.637  0.020  1.637
 L3W  O53  C12  single    1.390  0.020  1.390
 L3W  C19  O20  single    1.408  0.020  1.408
 L3W  C12  C10  single    1.527  0.020  1.527
 L3W  O18  C10  single    1.405  0.020  1.405
 L3W  O24  P21  single    1.646  0.020  1.646
 L3W  C10  N7   single    1.441  0.020  1.441
 L3W  O20  P21  single    1.647  0.020  1.647
 L3W  P21  O23  deloc     1.494  0.020  1.494
 L3W  P21  O22  deloc     1.493  0.020  1.493
 L3W  N7   C5   aromatic  1.366  0.020  1.366
 L3W  N7   C8   aromatic  1.371  0.020  1.371
 L3W  N6   C5   aromatic  1.331  0.020  1.331
 L3W  N6   C1   aromatic  1.322  0.020  1.322
 L3W  C5   C4   aromatic  1.386  0.020  1.386
 L3W  C1   N2   aromatic  1.330  0.020  1.330
 L3W  C8   N9   aromatic  1.300  0.020  1.300
 L3W  C4   N9   aromatic  1.371  0.020  1.371
 L3W  C4   C3   aromatic  1.406  0.020  1.406
 L3W  N2   C3   aromatic  1.338  0.020  1.338
 L3W  C3   N54  single    1.335  0.020  1.335
 L3W  C1   H1   single    0.930  0.020  1.080
 L3W  C8   H2   single    0.930  0.020  1.080
 L3W  C10  H3   single    0.970  0.020  1.090
 L3W  C12  H4   single    0.970  0.020  1.090
 L3W  C14  H5   single    0.970  0.020  1.090
 L3W  C16  H6   single    0.970  0.020  1.090
 L3W  C19  H7   single    0.970  0.020  1.090
 L3W  C19  H8   single    0.970  0.020  1.090
 L3W  C30  H9   single    0.970  0.020  1.090
 L3W  C32  H10  single    0.970  0.020  1.090
 L3W  C34  H11  single    0.970  0.020  1.090
 L3W  C29  H14  single    0.970  0.020  1.090
 L3W  C29  H15  single    0.970  0.020  1.090
 L3W  C36  H16  single    0.970  0.020  1.090
 L3W  C40  H17  single    0.930  0.020  1.080
 L3W  C41  H18  single    0.930  0.020  1.080
 L3W  C42  H19  single    0.930  0.020  1.080
 L3W  N46  H20  single    0.860  0.020  1.020
 L3W  N46  H21  single    0.860  0.020  1.020
 L3W  O47  H22  single    0.850  0.020  0.980
 L3W  C48  H23  single    0.930  0.020  1.080
 L3W  O50  H24  single    0.850  0.020  0.980
 L3W  O51  H25  single    0.850  0.020  0.980
 L3W  O52  H26  single    0.850  0.020  0.980
 L3W  O53  H27  single    0.850  0.020  0.980
 L3W  N54  H28  single    0.860  0.020  1.020
 L3W  N54  H29  single    0.860  0.020  1.020

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
 L3W  H1   C1   N2   115.41  3.000
 L3W  H1   C1   N6   116.11  3.000
 L3W  N2   C1   N6   128.48  3.000
 L3W  N54  C3   C4   122.73  3.000
 L3W  N54  C3   N2   119.30  3.000
 L3W  C4   C3   N2   117.96  3.000
 L3W  C5   N6   C1   111.76  3.000
 L3W  H2   C8   N9   125.00  3.000
 L3W  H2   C8   N7   121.67  3.000
 L3W  N9   C8   N7   113.33  3.000
 L3W  H3   C10  O18  111.33  3.000
 L3W  H3   C10  N7   105.63  3.000
 L3W  O18  C10  N7   109.89  3.000
 L3W  H3   C10  C12  111.08  3.000
 L3W  N7   C10  C12  113.65  3.000
 L3W  O18  C10  C12  105.38  3.000
 L3W  H4   C12  O53  110.53  3.000
 L3W  H4   C12  C14  108.90  3.000
 L3W  O53  C12  C14  114.72  3.000
 L3W  H4   C12  C10  108.16  3.000
 L3W  O53  C12  C10  113.65  3.000
 L3W  C14  C12  C10  100.28  3.000
 L3W  H5   C14  O52  110.16  3.000
 L3W  H5   C14  C16  112.71  3.000
 L3W  O52  C14  C16  109.13  3.000
 L3W  H5   C14  C12  113.90  3.000
 L3W  C16  C14  C12  101.42  3.000
 L3W  O52  C14  C12  109.14  3.000
 L3W  H6   C16  O18  108.76  3.000
 L3W  H6   C16  C19  106.40  3.000
 L3W  O18  C16  C19  111.10  3.000
 L3W  H6   C16  C14  110.68  3.000
 L3W  O18  C16  C14  105.26  3.000
 L3W  C19  C16  C14  114.59  3.000
 L3W  H8   C19  H7   106.60  3.000
 L3W  H8   C19  O20  112.98  3.000
 L3W  H7   C19  O20  108.35  3.000
 L3W  H8   C19  C16  108.06  3.000
 L3W  H7   C19  C16  108.35  3.000
 L3W  O20  C19  C16  112.25  3.000
 L3W  C29  O28  P25  120.80  3.000
 L3W  H9   C30  O38  110.58  3.000
 L3W  H9   C30  C29  110.24  3.000
 L3W  O38  C30  C29  108.95  3.000
 L3W  H9   C30  C32  108.33  3.000
 L3W  C29  C30  C32  114.16  3.000
 L3W  O38  C30  C32  104.43  3.000
 L3W  H10  C32  O51  111.59  3.000
 L3W  H10  C32  C34  109.75  3.000
 L3W  O51  C32  C34  112.81  3.000
 L3W  H10  C32  C30  110.44  3.000
 L3W  O51  C32  C30  109.98  3.000
 L3W  C34  C32  C30  101.87  3.000
 L3W  H11  C34  O50  110.62  3.000
 L3W  H11  C34  C36  113.18  3.000
 L3W  O50  C34  C36  106.94  3.000
 L3W  H11  C34  C32  112.53  3.000
 L3W  O50  C34  C32  110.29  3.000
 L3W  C36  C34  C32  102.92  3.000
 L3W  C3   N2   C1   119.07  3.000
 L3W  N9   C4   C5   110.78  3.000
 L3W  N9   C4   C3   132.85  3.000
 L3W  C5   C4   C3   116.37  3.000
 L3W  N7   C5   C4   105.25  3.000
 L3W  C4   C5   N6   126.36  3.000
 L3W  N7   C5   N6   128.38  3.000
 L3W  C5   N7   C10  126.02  3.000
 L3W  C5   N7   C8   106.15  3.000
 L3W  C10  N7   C8   127.83  3.000
 L3W  C4   N9   C8   104.48  3.000
 L3W  C16  O18  C10  110.59  3.000
 L3W  P21  O20  C19  124.88  3.000
 L3W  O24  P21  O23  106.93  3.000
 L3W  O23  P21  O22  123.41  3.000
 L3W  O24  P21  O22  110.20  3.000
 L3W  O22  P21  O20  104.47  3.000
 L3W  O23  P21  O20  109.77  3.000
 L3W  O24  P21  O20   99.47  3.000
 L3W  P25  O24  P21  134.50  3.000
 L3W  O27  P25  O26  120.59  3.000
 L3W  O26  P25  O24  110.21  3.000
 L3W  O27  P25  O24  109.91  3.000
 L3W  O24  P25  O28   97.95  3.000
 L3W  O26  P25  O28  110.84  3.000
 L3W  O27  P25  O28  104.86  3.000
 L3W  H15  C29  H14  107.33  3.000
 L3W  H15  C29  C30  109.12  3.000
 L3W  H14  C29  C30  108.72  3.000
 L3W  H15  C29  O28  107.12  3.000
 L3W  H14  C29  O28  111.85  3.000
 L3W  C30  C29  O28  112.54  3.000
 L3W  H16  C36  N39  105.87  3.000
 L3W  H16  C36  O38  110.79  3.000
 L3W  N39  C36  O38  108.78  3.000
 L3W  H16  C36  C34  106.37  3.000
 L3W  O38  C36  C34  107.44  3.000
 L3W  N39  C36  C34  117.53  3.000
 L3W  C36  O38  C30  109.77  3.000
 L3W  C48  N39  C40  117.36  3.000
 L3W  C48  N39  C36  121.60  3.000
 L3W  C40  N39  C36  120.16  3.000
 L3W  H17  C40  C41  119.27  3.000
 L3W  H17  C40  N39  113.22  3.000
 L3W  C41  C40  N39  127.50  3.000
 L3W  H18  C41  C42  118.70  3.000
 L3W  H18  C41  C40  121.10  3.000
 L3W  C42  C41  C40  120.20  3.000
 L3W  H19  C42  C43  116.52  3.000
 L3W  H19  C42  C41  117.30  3.000
 L3W  C43  C42  C41  126.18  3.000
 L3W  O47  C43  C44  114.35  3.000
 L3W  O47  C43  C42  126.26  3.000
 L3W  C44  C43  C42  119.39  3.000
 L3W  N46  C44  O45  123.21  3.000
 L3W  O45  C44  C43  121.92  3.000
 L3W  N46  C44  C43  114.87  3.000
 L3W  H21  N46  H20  118.19  3.000
 L3W  H21  N46  C44  121.90  3.000
 L3W  H20  N46  C44  119.86  3.000
 L3W  H22  O47  C43  113.18  3.000
 L3W  H23  C48  O49  122.37  3.000
 L3W  H23  C48  N39  112.42  3.000
 L3W  O49  C48  N39  125.21  3.000
 L3W  H24  O50  C34  107.00  3.000
 L3W  H25  O51  C32  109.12  3.000
 L3W  H26  O52  C14  108.43  3.000
 L3W  H27  O53  C12  103.38  3.000
 L3W  H29  N54  H28  118.32  3.000
 L3W  H29  N54  C3   121.02  3.000
 L3W  H28  N54  C3   120.18  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
 L3W  CONST_01  N7   C5   N6   C1    180.00   0.0  0
 L3W  CONST_02  C4   C5   N6   C1      0.00   0.0  0
 L3W  CONST_03  C4   C3   N2   C1      0.00   0.0  0
 L3W  CONST_04  N7   C5   C4   C3    180.00   0.0  0
 L3W  CONST_05  N6   C5   C4   C3      0.00   0.0  0
 L3W  CONST_06  C8   N9   C4   C3    180.00   0.0  0
 L3W  CONST_07  N6   C1   N2   C3      0.00   0.0  0
 L3W  CONST_08  C8   N7   C5   N6    180.00   0.0  0
 L3W  CONST_09  N9   C4   C5   N6    180.00   0.0  0
 L3W  CONST_10  C4   C5   N7   C8      0.00   0.0  0
 L3W  CONST_11  C5   C4   N9   C8      0.00   0.0  0
 L3W  CONST_12  C5   N6   C1   N2      0.00   0.0  0
 L3W  CONST_13  C5   C4   C3   N2      0.00   0.0  0
 L3W  CONST_14  N9   C4   C3   N2    180.00   0.0  0
 L3W  CONST_15  N7   C8   N9   C4      0.00   0.0  0
 L3W  CONST_16  N9   C8   N7   C5      0.00   0.0  0
 L3W  CONST_17  N9   C4   C5   N7      0.00   0.0  0
 L3W  CONST_18  C10  N7   C5   N6      0.00   0.0  0
 L3W  CONST_19  C4   C5   N7   C10   180.00   0.0  0
 L3W  CONST_20  N9   C8   N7   C10   180.00   0.0  0
 L3W  CONST_21  N54  C3   N2   C1    180.00   0.0  0
 L3W  CONST_22  N54  C3   C4   C5    180.00   0.0  0
 L3W  CONST_23  N54  C3   C4   N9      0.00   0.0  0
 L3W  CONST_24  H1   C1   N2   C3    180.00   0.0  0
 L3W  CONST_25  H2   C8   N7   C10     0.00   0.0  0
 L3W  CONST_26  H28  N54  C3   N2      0.00   0.0  0
 L3W  CONST_27  H29  N54  C3   N2    180.00   0.0  0
 L3W  CONST_28  O49  C48  N39  C36     0.00   0.0  0
 L3W  CONST_29  O49  C48  N39  C40   180.00   0.0  0
 L3W  CONST_30  H20  N46  C44  C43   180.00   0.0  0
 L3W  CONST_31  H21  N46  C44  C43     0.00   0.0  0
 L3W  Var_01    C41  C40  N39  C36     6.91  30.0  1
 L3W  Var_02    C42  C41  C40  N39  -179.31   0.0  2
 L3W  Var_03    C44  C43  C42  C41  -178.28   0.0  2
 L3W  Var_04    O24  P21  O20  C19    62.10  30.0  3
 L3W  Var_05    O27  P25  O24  P21   -93.67  30.0  2
 L3W  Var_06    C43  C42  C41  C40  -174.96  30.0  2
 L3W  Var_07    N46  C44  C43  C42  -175.42  30.0  2
 L3W  Var_08    H7   C19  O20  P21   121.89  30.0  1
 L3W  Var_09    H14  C29  O28  P25   -30.68  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
 L3W  chir_01  C10  C12  O18  N7   negativ
 L3W  chir_02  C12  O53  C14  C10  positiv
 L3W  chir_03  C14  O52  C16  C12  positiv
 L3W  chir_04  C16  O18  C14  C19  negativ
 L3W  chir_05  C30  O38  C32  C29  negativ
 L3W  chir_06  C32  O51  C30  C34  positiv
 L3W  chir_07  C34  O50  C32  C36  positiv
 L3W  chir_10  C36  O38  N39  C34  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
 L3W  plan-1  C36  0.020
 L3W  plan-1  N39  0.020
 L3W  plan-1  C40  0.020
 L3W  plan-1  C48  0.020
 L3W  plan-1  O49  0.020
 L3W  plan-1  H23  0.020
 L3W  plan-2  C43  0.020
 L3W  plan-2  C44  0.020
 L3W  plan-2  O45  0.020
 L3W  plan-2  N46  0.020
 L3W  plan-2  H20  0.020
 L3W  plan-2  H21  0.020
 L3W  plan-3  C1   0.020
 L3W  plan-3  C3   0.020
 L3W  plan-3  N6   0.020
 L3W  plan-3  C8   0.020
 L3W  plan-3  C10  0.020
 L3W  plan-3  N2   0.020
 L3W  plan-3  C4   0.020
 L3W  plan-3  C5   0.020
 L3W  plan-3  N7   0.020
 L3W  plan-3  N9   0.020
 L3W  plan-3  N54  0.020
 L3W  plan-3  H1   0.020
 L3W  plan-3  H2   0.020
 L3W  plan-4  C3   0.020
 L3W  plan-4  N54  0.020
 L3W  plan-4  H28  0.020
 L3W  plan-4  H29  0.020
 L3W  plan-5  C41  0.020
 L3W  plan-5  C42  0.020
 L3W  plan-5  C43  0.020
 L3W  plan-5  C44  0.020
 L3W  plan-5  O47  0.020
 L3W  plan-5  H19  0.020
 L3W  plan-6  N39  0.020
 L3W  plan-6  C40  0.020
 L3W  plan-6  C41  0.020
 L3W  plan-6  C42  0.020
 L3W  plan-6  H17  0.020
 L3W  plan-6  H18  0.020

