# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 08:37:13 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 5-(5-azanylpyridin-3-yl)-8-[[(3~{R},4~{R})-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1~{H}-1,7-naphthyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Cc2c(NC1=O)c(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5
#
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
 6XW  6XW  5-(5-azanylpyridin-3-yl)-8-[[(3~{R},4~{R})-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1~{H}-1,7-naphthyridin-2-one  ligand  68  36  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6XW
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
 6XW  C10  C  CR16  0  -0.117   2.9703   1.0323  -1.1780
 6XW  N12  N  N     0  -0.460   1.8103   1.5380  -0.7493
 6XW  C13  C  CR6   0   0.507   1.3153   1.1525   0.4072
 6XW  C21  C  CH2   0  -0.298  -0.8793   5.1416  -0.3796
 6XW  C26  C  CH2   0  -0.314  -2.8075   3.7260  -0.3441
 6XW  C05  C  CR6   0  -0.109   3.2738  -1.7879   2.7184
 6XW  C06  C  CR16  0  -0.223   3.8254  -1.3383   1.5712
 6XW  C08  C  CR66  0   0.138   3.2035  -0.3357   0.7547
 6XW  C09  C  CR6   0  -0.076   3.7348   0.1324  -0.4730
 6XW  N14  N  NH1   0  -0.692   0.1302   1.6726   0.8377
 6XW  C16  C  CH1   0  -0.111  -0.5794   2.6844   0.0822
 6XW  C18  C  CH2   0  -0.437  -0.0461   4.0946   0.3429
 6XW  N24  N  NH1   0  -0.599  -2.2668   5.0170   0.0271
 6XW  C29  C  CH1   0   0.089  -2.0684   2.6190   0.4067
 6XW  O31  O  O2    0  -0.496  -2.5518   1.3514   0.0357
 6XW  C32  C  CH2   0  -0.115  -3.6465   0.8982   0.7930
 6XW  C35  C  CH1   0  -0.293  -4.2048  -0.3687   0.1667
 6XW  C37  C  CH2   0  -0.453  -5.3119  -0.9217   1.0678
 6XW  C40  C  CH2   0  -0.615  -5.8805  -2.2448   0.5733
 6XW  S43  S  S     0   1.214  -6.5906  -2.0600  -1.0555
 6XW  O44  O  OS    0  -0.691  -7.6554  -1.0544  -0.9872
 6XW  O45  O  OS    0  -0.686  -6.9275  -3.3766  -1.6001
 6XW  C46  C  CH2   0  -0.616  -5.2152  -1.3581  -1.9538
 6XW  C49  C  CH2   0  -0.442  -4.6963  -0.1061  -1.2586
 6XW  C52  C  CR66  0   0.218   1.9781   0.1590   1.1817
 6XW  N53  N  NR16  0  -0.752   1.4175  -0.3348   2.3326
 6XW  C55  C  CR6   0   0.514   1.9733  -1.2796   3.1508
 6XW  O56  O  O     0  -0.476   1.3920  -1.6676   4.1558
 6XW  C57  C  CR6   0  -0.053   5.0391  -0.3089  -0.9989
 6XW  C58  C  CR16  0  -0.142   6.2086  -0.1496  -0.2542
 6XW  N60  N  N     0  -0.380   7.4000  -0.5076  -0.7090
 6XW  C61  C  CR16  0  -0.151   7.4961  -1.0339  -1.9182
 6XW  C63  C  CR6   0   0.255   6.3959  -1.2381  -2.7623
 6XW  N64  N  NH2   0  -0.861   6.5405  -1.8381  -3.9878
 6XW  C67  C  CR16  0  -0.270   5.1452  -0.8599  -2.2689
 6XW  H1   H  HCR6  0   0.258   3.3207   1.4070  -2.1337
 6XW  H3   H  HCH2  0   0.193  -0.7452   5.0211  -1.4673
 6XW  H4   H  HCH2  0   0.238  -3.8699   3.6977  -0.0922
 6XW  H5   H  HCH2  0   0.195  -2.7275   3.5207  -1.4249
 6XW  H6   H  HCH3  0   0.252   4.1000  -2.4405   4.5828
 6XW  H7   H  HCH3  0   0.252   3.2762  -3.7015   3.6866
 6XW  H8   H  HCH3  0   0.249   4.8667  -3.1435   3.1574
 6XW  H9   H  HCR6  0   0.275   4.7712  -1.7562   1.2506
 6XW  H10  H  HNH1  0   0.383   0.0127   1.7558   1.8367
 6XW  H11  H  HCH1  0   0.248  -0.4522   2.4495  -0.9779
 6XW  H12  H  HCH2  0   0.246   0.9954   4.1546   0.0222
 6XW  H13  H  HCH2  0   0.221  -0.0675   4.2953   1.4187
 6XW  H14  H  HNH1  0   0.358  -2.8200   5.7503  -0.3956
 6XW  H16  H  HCH1  0   0.206  -2.2002   2.7838   1.4881
 6XW  H17  H  HCH2  0   0.217  -3.3353   0.6939   1.8272
 6XW  H18  H  HCH2  0   0.198  -4.4426   1.6554   0.8436
 6XW  H19  H  HCH1  0   0.243  -3.3997  -1.1135   0.1251
 6XW  H20  H  HCH2  0   0.271  -4.9182  -1.0923   2.0723
 6XW  H21  H  HCH2  0   0.251  -6.1178  -0.1895   1.1698
 6XW  H22  H  HCH2  0   0.299  -5.1095  -3.0134   0.4944
 6XW  H23  H  HCH2  0   0.321  -6.6802  -2.6185   1.2159
 6XW  H24  H  HCH2  0   0.298  -4.4498  -2.1341  -2.0210
 6XW  H25  H  HCH2  0   0.320  -5.5836  -1.1482  -2.9600
 6XW  H26  H  HCH2  0   0.244  -5.4777   0.6593  -1.2477
 6XW  H27  H  HCH2  0   0.274  -3.8822   0.2885  -1.8670
 6XW  H28  H  HNR6  0   0.406   0.4800  -0.0514   2.5818
 6XW  H29  H  HCR6  0   0.254   6.1741   0.2994   0.7330
 6XW  H30  H  HCR6  0   0.260   8.4901  -1.3129  -2.2558
 6XW  H31  H  HNH2  0   0.384   7.4659  -1.8163  -4.3849
 6XW  H32  H  HNH2  0   0.385   5.8295  -1.6317  -4.6706
 6XW  H33  H  HCR6  0   0.267   4.2566  -1.0086  -2.8721
 6XW  C01  C  CH3   0  -0.711   3.9155  -2.8243   3.5782
 6XW  H2   H  HCH2  0   0.238  -0.5210   6.1404  -0.1242

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
 6XW  O45  S43  double    1.464  0.020  1.464
 6XW  S43  C46  single    1.786  0.020  1.786
 6XW  S43  O44  double    1.466  0.020  1.466
 6XW  S43  C40  single    1.786  0.020  1.786
 6XW  C46  C49  single    1.523  0.020  1.523
 6XW  C40  C37  single    1.523  0.020  1.523
 6XW  C49  C35  single    1.530  0.020  1.530
 6XW  C37  C35  single    1.531  0.020  1.531
 6XW  C35  C32  single    1.520  0.020  1.520
 6XW  C32  O31  single    1.406  0.020  1.406
 6XW  O31  C29  single    1.406  0.020  1.406
 6XW  N24  C26  single    1.448  0.020  1.448
 6XW  N24  C21  single    1.451  0.020  1.451
 6XW  C26  C29  single    1.528  0.020  1.528
 6XW  C29  C16  single    1.525  0.020  1.525
 6XW  C21  C18  single    1.521  0.020  1.521
 6XW  C18  C16  single    1.530  0.020  1.530
 6XW  C16  N14  single    1.448  0.020  1.448
 6XW  N14  C13  single    1.364  0.020  1.364
 6XW  N12  C13  aromatic  1.316  0.020  1.316
 6XW  N12  C10  aromatic  1.336  0.020  1.336
 6XW  C13  C52  aromatic  1.423  0.020  1.423
 6XW  C10  C09  aromatic  1.375  0.020  1.375
 6XW  C58  N60  aromatic  1.325  0.020  1.325
 6XW  C58  C57  aromatic  1.396  0.020  1.396
 6XW  C52  N53  single    1.372  0.020  1.372
 6XW  C52  C08  aromatic  1.389  0.020  1.389
 6XW  C09  C08  aromatic  1.417  0.020  1.417
 6XW  C09  C57  single    1.474  0.020  1.474
 6XW  N60  C61  aromatic  1.322  0.020  1.322
 6XW  N53  C55  single    1.368  0.020  1.368
 6XW  C08  C06  single    1.435  0.020  1.435
 6XW  C57  C67  aromatic  1.388  0.020  1.388
 6XW  C55  O56  double    1.224  0.020  1.224
 6XW  C55  C05  single    1.462  0.020  1.462
 6XW  C61  C63  aromatic  1.402  0.020  1.402
 6XW  C06  C05  double    1.350  0.020  1.350
 6XW  C67  C63  aromatic  1.397  0.020  1.397
 6XW  C05  C01  single    1.492  0.020  1.492
 6XW  C63  N64  single    1.372  0.020  1.372
 6XW  C10  H1   single    0.930  0.020  1.080
 6XW  C21  H2   single    0.970  0.020  1.090
 6XW  C21  H3   single    0.970  0.020  1.090
 6XW  C26  H4   single    0.970  0.020  1.090
 6XW  C26  H5   single    0.970  0.020  1.090
 6XW  C01  H6   single    0.970  0.020  1.090
 6XW  C01  H7   single    0.970  0.020  1.090
 6XW  C01  H8   single    0.970  0.020  1.090
 6XW  C06  H9   single    0.930  0.020  1.080
 6XW  N14  H10  single    0.890  0.020  1.040
 6XW  C16  H11  single    0.970  0.020  1.090
 6XW  C18  H12  single    0.970  0.020  1.090
 6XW  C18  H13  single    0.970  0.020  1.090
 6XW  N24  H14  single    0.890  0.020  1.040
 6XW  C29  H16  single    0.970  0.020  1.090
 6XW  C32  H17  single    0.970  0.020  1.090
 6XW  C32  H18  single    0.970  0.020  1.090
 6XW  C35  H19  single    0.970  0.020  1.090
 6XW  C37  H20  single    0.970  0.020  1.090
 6XW  C37  H21  single    0.970  0.020  1.090
 6XW  C40  H22  single    0.970  0.020  1.090
 6XW  C40  H23  single    0.970  0.020  1.090
 6XW  C46  H24  single    0.970  0.020  1.090
 6XW  C46  H25  single    0.970  0.020  1.090
 6XW  C49  H26  single    0.970  0.020  1.090
 6XW  C49  H27  single    0.970  0.020  1.090
 6XW  N53  H28  single    0.860  0.020  1.020
 6XW  C58  H29  single    0.930  0.020  1.080
 6XW  C61  H30  single    0.930  0.020  1.080
 6XW  N64  H31  single    0.890  0.020  1.040
 6XW  N64  H32  single    0.890  0.020  1.040
 6XW  C67  H33  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
 6XW  H1   C10  C09  119.88  3.000
 6XW  H1   C10  N12  115.62  3.000
 6XW  C09  C10  N12  124.46  3.000
 6XW  C13  N12  C10  119.85  3.000
 6XW  C52  C13  N14  119.93  3.000
 6XW  C52  C13  N12  120.50  3.000
 6XW  N14  C13  N12  119.51  3.000
 6XW  H3   C21  H2   106.92  3.000
 6XW  H3   C21  N24  112.54  3.000
 6XW  H2   C21  N24  109.08  3.000
 6XW  H3   C21  C18  109.08  3.000
 6XW  H2   C21  C18  109.82  3.000
 6XW  N24  C21  C18  109.36  3.000
 6XW  H5   C26  H4   106.96  3.000
 6XW  H5   C26  C29  108.15  3.000
 6XW  H4   C26  C29  109.78  3.000
 6XW  H5   C26  N24  112.95  3.000
 6XW  H4   C26  N24  109.10  3.000
 6XW  C29  C26  N24  109.83  3.000
 6XW  C55  C05  C06  119.94  3.000
 6XW  C06  C05  C01  123.06  3.000
 6XW  C55  C05  C01  116.99  3.000
 6XW  H9   C06  C08  118.69  3.000
 6XW  H9   C06  C05  118.69  3.000
 6XW  C08  C06  C05  122.63  3.000
 6XW  C52  C08  C09  118.66  3.000
 6XW  C09  C08  C06  124.14  3.000
 6XW  C52  C08  C06  117.15  3.000
 6XW  C57  C09  C08  122.82  3.000
 6XW  C57  C09  C10  120.33  3.000
 6XW  C08  C09  C10  116.86  3.000
 6XW  H10  N14  C16  113.68  3.000
 6XW  H10  N14  C13  116.42  3.000
 6XW  C16  N14  C13  121.83  3.000
 6XW  H11  C16  C29  108.10  3.000
 6XW  H11  C16  C18  108.83  3.000
 6XW  C29  C16  C18  110.09  3.000
 6XW  H11  C16  N14  107.38  3.000
 6XW  C18  C16  N14  112.60  3.000
 6XW  C29  C16  N14  109.71  3.000
 6XW  H13  C18  H12  107.30  3.000
 6XW  H13  C18  C16  109.24  3.000
 6XW  H12  C18  C16  109.46  3.000
 6XW  H13  C18  C21  109.27  3.000
 6XW  H12  C18  C21  110.21  3.000
 6XW  C16  C18  C21  111.27  3.000
 6XW  H14  N24  C26  109.58  3.000
 6XW  H14  N24  C21  110.10  3.000
 6XW  C26  N24  C21  111.21  3.000
 6XW  H16  C29  O31  110.64  3.000
 6XW  H16  C29  C16  108.61  3.000
 6XW  O31  C29  C16  108.55  3.000
 6XW  H16  C29  C26  108.42  3.000
 6XW  C16  C29  C26  109.67  3.000
 6XW  O31  C29  C26  110.92  3.000
 6XW  C32  O31  C29  114.58  3.000
 6XW  H18  C32  H17  106.84  3.000
 6XW  H18  C32  C35  109.09  3.000
 6XW  H17  C32  C35  109.69  3.000
 6XW  H18  C32  O31  111.49  3.000
 6XW  H17  C32  O31  110.25  3.000
 6XW  C35  C32  O31  109.43  3.000
 6XW  H19  C35  C49  108.47  3.000
 6XW  H19  C35  C37  107.92  3.000
 6XW  C49  C35  C37  112.20  3.000
 6XW  H19  C35  C32  108.17  3.000
 6XW  C37  C35  C32  108.92  3.000
 6XW  C49  C35  C32  111.03  3.000
 6XW  H21  C37  H20  106.52  3.000
 6XW  H21  C37  C40  109.69  3.000
 6XW  H20  C37  C40  107.31  3.000
 6XW  H21  C37  C35  110.25  3.000
 6XW  H20  C37  C35  109.70  3.000
 6XW  C40  C37  C35  113.13  3.000
 6XW  H23  C40  H22  108.60  3.000
 6XW  H23  C40  S43  106.31  3.000
 6XW  H22  C40  S43  106.72  3.000
 6XW  H23  C40  C37  112.33  3.000
 6XW  H22  C40  C37  111.81  3.000
 6XW  S43  C40  C37  110.77  3.000
 6XW  C46  S43  O45  110.09  3.000
 6XW  C46  S43  O44  108.25  3.000
 6XW  O45  S43  O44  117.84  3.000
 6XW  O44  S43  C40  108.49  3.000
 6XW  C46  S43  C40  101.13  3.000
 6XW  O45  S43  C40  109.73  3.000
 6XW  H25  C46  H24  108.44  3.000
 6XW  H25  C46  C49  112.18  3.000
 6XW  H24  C46  C49  111.93  3.000
 6XW  H25  C46  S43  106.21  3.000
 6XW  H24  C46  S43  106.94  3.000
 6XW  C49  C46  S43  110.84  3.000
 6XW  H27  C49  H26  106.60  3.000
 6XW  H27  C49  C46  107.29  3.000
 6XW  H26  C49  C46  109.65  3.000
 6XW  H27  C49  C35  110.00  3.000
 6XW  H26  C49  C35  109.90  3.000
 6XW  C46  C49  C35  113.17  3.000
 6XW  N53  C52  C08  119.36  3.000
 6XW  C08  C52  C13  119.48  3.000
 6XW  N53  C52  C13  121.15  3.000
 6XW  H28  N53  C55  115.03  3.000
 6XW  H28  N53  C52  119.01  3.000
 6XW  C55  N53  C52  125.75  3.000
 6XW  O56  C55  N53  121.14  3.000
 6XW  O56  C55  C05  123.72  3.000
 6XW  N53  C55  C05  115.13  3.000
 6XW  C67  C57  C58  117.99  3.000
 6XW  C67  C57  C09  120.85  3.000
 6XW  C58  C57  C09  121.13  3.000
 6XW  H29  C58  N60  116.93  3.000
 6XW  H29  C58  C57  120.40  3.000
 6XW  N60  C58  C57  122.66  3.000
 6XW  C61  N60  C58  119.14  3.000
 6XW  H30  C61  C63  119.58  3.000
 6XW  H30  C61  N60  116.93  3.000
 6XW  C63  C61  N60  123.48  3.000
 6XW  C67  C63  N64  121.89  3.000
 6XW  N64  C63  C61  121.26  3.000
 6XW  C67  C63  C61  116.79  3.000
 6XW  H32  N64  H31  112.14  3.000
 6XW  H32  N64  C63  116.20  3.000
 6XW  H31  N64  C63  116.07  3.000
 6XW  H33  C67  C63  120.02  3.000
 6XW  H33  C67  C57  120.04  3.000
 6XW  C63  C67  C57  119.93  3.000
 6XW  H8   C01  H7   108.35  3.000
 6XW  H8   C01  H6   108.14  3.000
 6XW  H7   C01  H6   106.88  3.000
 6XW  H8   C01  C05  110.92  3.000
 6XW  H7   C01  C05  111.34  3.000
 6XW  H6   C01  C05  111.05  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
 6XW  CONST_01  C52  C13  N12  C10    0.00   0.0  0
 6XW  CONST_02  C52  C08  C09  C10    0.00   0.0  0
 6XW  CONST_05  C08  C52  C13  N12    0.00   0.0  0
 6XW  CONST_06  C08  C09  C10  N12    0.00   0.0  0
 6XW  CONST_07  C57  C09  C10  N12  180.00   0.0  0
 6XW  CONST_08  C09  C10  N12  C13    0.00   0.0  0
 6XW  CONST_09  C09  C08  C52  C13    0.00   0.0  0
 6XW  CONST_12  N60  C58  C57  C09  180.00   0.0  0
 6XW  CONST_13  C63  C67  C57  C09  180.00   0.0  0
 6XW  CONST_14  C57  C09  C08  C52  180.00   0.0  0
 6XW  CONST_15  C61  N60  C58  C57    0.00   0.0  0
 6XW  CONST_16  C61  C63  C67  C57    0.00   0.0  0
 6XW  CONST_17  C63  C61  N60  C58    0.00   0.0  0
 6XW  CONST_18  C63  C67  C57  C58    0.00   0.0  0
 6XW  CONST_19  C67  C57  C58  N60    0.00   0.0  0
 6XW  CONST_20  C67  C63  C61  N60    0.00   0.0  0
 6XW  CONST_21  C57  C09  C08  C06    0.00   0.0  0
 6XW  CONST_22  C52  N53  C55  C05    0.00   0.0  0
 6XW  CONST_23  N14  C13  N12  C10  180.00   0.0  0
 6XW  CONST_24  N14  C13  C52  C08  180.00   0.0  0
 6XW  CONST_25  N53  C52  C13  N14    0.00   0.0  0
 6XW  CONST_26  N64  C63  C67  C57  180.00   0.0  0
 6XW  CONST_27  N64  C63  C61  N60  180.00   0.0  0
 6XW  CONST_28  C16  N14  C13  N12    0.00   0.0  0
 6XW  CONST_29  C52  C13  N14  C16  180.00   0.0  0
 6XW  CONST_30  O56  C55  N53  C52  180.00   0.0  0
 6XW  CONST_31  H1   C10  N12  C13  180.00   0.0  0
 6XW  CONST_32  H29  C58  C57  C09    0.00   0.0  0
 6XW  CONST_33  H33  C67  C57  C09    0.00   0.0  0
 6XW  CONST_34  H30  C61  N60  C58  180.00   0.0  0
 6XW  CONST_35  H28  N53  C55  C05  180.00   0.0  0
 6XW  Var_01    C29  C26  N24  C21   63.94  30.0  1
 6XW  Var_02    C18  C21  N24  C26  -62.40  30.0  1
 6XW  Var_03    N24  C21  C18  C16   56.53  30.0  1
 6XW  Var_04    S43  C46  C49  C35   60.09  30.0  1
 6XW  Var_05    S43  C40  C37  C35  -60.31  30.0  1
 6XW  Var_06    C46  S43  C40  C37   54.39  30.0  1
 6XW  Var_07    C49  C46  S43  C40  -54.29  30.0  1
 6XW  Var_08    C35  C32  O31  C29  171.44  30.0  1
 6XW  Var_09    H6   C01  C05  C06  120.78  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
 6XW  chir_01  C16  C29  C18  N14  negativ
 6XW  chir_02  C29  O31  C16  C26  negativ
 6XW  chir_03  C35  C49  C37  C32  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
 6XW  plan-1  C13  0.020
 6XW  plan-1  N14  0.020
 6XW  plan-1  C16  0.020
 6XW  plan-1  H10  0.020
 6XW  plan-2  C09  0.020
 6XW  plan-2  C57  0.020
 6XW  plan-2  C58  0.020
 6XW  plan-2  N60  0.020
 6XW  plan-2  C61  0.020
 6XW  plan-2  C63  0.020
 6XW  plan-2  N64  0.020
 6XW  plan-2  C67  0.020
 6XW  plan-2  H29  0.020
 6XW  plan-2  H30  0.020
 6XW  plan-2  H33  0.020
 6XW  plan-3  C10  0.020
 6XW  plan-3  N12  0.020
 6XW  plan-3  C13  0.020
 6XW  plan-3  C05  0.020
 6XW  plan-3  C06  0.020
 6XW  plan-3  C08  0.020
 6XW  plan-3  C09  0.020
 6XW  plan-3  N14  0.020
 6XW  plan-3  C52  0.020
 6XW  plan-3  N53  0.020
 6XW  plan-3  C55  0.020
 6XW  plan-3  O56  0.020
 6XW  plan-3  C57  0.020
 6XW  plan-3  H1   0.020
 6XW  plan-3  H9   0.020
 6XW  plan-3  H28  0.020
 6XW  plan-3  C01  0.020
 6XW  plan-4  C63  0.020
 6XW  plan-4  N64  0.020
 6XW  plan-4  H31  0.020
 6XW  plan-4  H32  0.020

