# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 18:11:53 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 RWB  RWB  "dodecaethylene glycol monomethyl ether"  ligand  90  38  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RWB
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
 RWB  C20  C  CH2   0  -0.168  41.6934  123.3583  91.8892
 RWB  C18  C  CH2   0  -0.171  40.0216  122.6830  93.3938
 RWB  C17  C  CH2   0  -0.169  39.7534  121.7780  94.5695
 RWB  C21  C  CH2   0  -0.172  43.0181  122.9431  91.3017
 RWB  C3   C  CH2   0  -0.168  45.7659  120.0225  96.4889
 RWB  C6   C  CH2   0  -0.226  43.6260  119.9832  94.2552
 RWB  C5   C  CH2   0  -0.190  44.8215  120.8863  94.4935
 RWB  C11  C  CH2   0  -0.179  42.0268  115.7939  94.0948
 RWB  C8   C  CH2   0  -0.166  44.4325  117.7551  93.9723
 RWB  C12  C  CH2   0  -0.171  40.6024  116.2882  94.1619
 RWB  C15  C  CH2   0  -0.167  39.3114  119.5666  95.1825
 RWB  C14  C  CH2   0  -0.178  39.2787  118.1397  94.6965
 RWB  C38  C  CH3   0  -0.400  34.6742  114.6495  94.5564
 RWB  O37  O  O2    0  -0.482  36.0196  114.9962  94.3346
 RWB  C36  C  CH2   0  -0.197  36.2370  115.7334  93.1574
 RWB  C35  C  CH2   0  -0.191  36.2764  114.8490  91.9106
 RWB  O34  O  O2    0  -0.486  36.4743  115.6127  90.7453
 RWB  C33  C  CH2   0  -0.205  37.8228  115.9134  90.4702
 RWB  C32  C  CH2   0  -0.195  37.8934  116.8666  89.2957
 RWB  O31  O  O2    0  -0.478  37.1842  118.0743  89.4506
 RWB  C30  C  CH2   0  -0.214  37.4895  118.8939  90.5534
 RWB  C29  C  CH2   0  -0.187  38.8848  119.4843  90.5731
 RWB  O28  O  O2    0  -0.487  39.8140  118.5265  91.0205
 RWB  C27  C  CH2   0  -0.223  41.1544  118.9606  91.0320
 RWB  C26  C  CH2   0  -0.173  41.8039  118.8342  89.6574
 RWB  O25  O  O2    0  -0.492  43.2047  118.9594  89.7607
 RWB  C24  C  CH2   0  -0.199  43.8108  120.0733  89.1533
 RWB  C23  C  CH2   0  -0.161  44.0664  121.2247  90.0996
 RWB  O22  O  O2    0  -0.478  42.8513  121.7844  90.5246
 RWB  O19  O  O2    0  -0.476  41.3027  122.4363  92.8753
 RWB  O16  O  O2    0  -0.480  39.7352  120.4340  94.1606
 RWB  O13  O  O2    0  -0.482  40.5826  117.6502  94.5113
 RWB  O10  O  O2    0  -0.479  42.6820  116.3607  92.9849
 RWB  C9   C  CH2   0  -0.203  44.0687  116.5526  93.1253
 RWB  O7   O  O2    0  -0.479  43.8973  118.9144  93.3828
 RWB  O4   O  O2    0  -0.486  45.9215  120.2660  95.1129
 RWB  C2   C  CH2   0  -0.179  47.0802  119.4691  97.0040
 RWB  O1   O  OH1   0  -0.669  46.9316  119.2253  98.3835
 RWB  H1   H  HCH2  0   0.210  41.8025  124.3644  92.3174
 RWB  H2   H  HCH2  0   0.206  40.9396  123.4319  91.0923
 RWB  H3   H  HCH2  0   0.210  39.9312  123.7202  93.7458
 RWB  H4   H  HCH2  0   0.209  39.2511  122.5377  92.6230
 RWB  H5   H  HCH2  0   0.206  40.5114  121.9414  95.3491
 RWB  H6   H  HCH2  0   0.209  38.7852  122.0711  94.9999
 RWB  H7   H  HCH2  0   0.211  43.7467  122.7795  92.1088
 RWB  H8   H  HCH2  0   0.210  43.4031  123.7715  90.6908
 RWB  H9   H  HCH2  0   0.207  45.5120  120.9499  97.0222
 RWB  H10  H  HCH2  0   0.205  44.9622  119.3023  96.6902
 RWB  H11  H  HCH2  0   0.209  43.2104  119.6155  95.2038
 RWB  H12  H  HCH2  0   0.241  42.8489  120.5930  93.7879
 RWB  H13  H  HCH2  0   0.233  45.1818  121.2582  93.5302
 RWB  H14  H  HCH2  0   0.201  44.4825  121.7595  95.0707
 RWB  H15  H  HCH2  0   0.215  42.0103  114.6991  94.0138
 RWB  H16  H  HCH2  0   0.211  42.5304  116.0331  95.0389
 RWB  H17  H  HCH2  0   0.209  45.5257  117.7975  94.0477
 RWB  H18  H  HCH2  0   0.201  44.0546  117.6310  94.9965
 RWB  H19  H  HCH2  0   0.206  40.0683  115.6851  94.9100
 RWB  H20  H  HCH2  0   0.210  40.0970  116.1181  93.1995
 RWB  H21  H  HCH2  0   0.205  39.9655  119.6411  96.0631
 RWB  H22  H  HCH2  0   0.207  38.2983  119.8303  95.5170
 RWB  H23  H  HCH2  0   0.206  38.7439  117.5446  95.4502
 RWB  H24  H  HCH2  0   0.211  38.6927  118.0732  93.7683
 RWB  H25  H  HCH3  0   0.233  34.6083  114.1913  95.5428
 RWB  H26  H  HCH3  0   0.204  34.0207  115.5298  94.5411
 RWB  H27  H  HCH3  0   0.207  34.2877  113.9322  93.8248
 RWB  H28  H  HCH2  0   0.232  37.1954  116.2440  93.2819
 RWB  H29  H  HCH2  0   0.201  35.4707  116.5098  93.0251
 RWB  H30  H  HCH2  0   0.230  35.3232  114.3285  91.7877
 RWB  H31  H  HCH2  0   0.204  37.0522  114.0806  92.0273
 RWB  H32  H  HCH2  0   0.216  38.3804  115.0070  90.1929
 RWB  H33  H  HCH2  0   0.216  38.3343  116.3355  91.3431
 RWB  H34  H  HCH2  0   0.211  38.9515  117.0343  89.0667
 RWB  H35  H  HCH2  0   0.227  37.4529  116.3854  88.4188
 RWB  H36  H  HCH2  0   0.239  36.7847  119.7265  90.4944
 RWB  H37  H  HCH2  0   0.212  37.2952  118.3911  91.5103
 RWB  H38  H  HCH2  0   0.209  39.1340  119.8682  89.5748
 RWB  H39  H  HCH2  0   0.216  38.8749  120.3496  91.2518
 RWB  H40  H  HCH2  0   0.239  41.6845  118.3162  91.7327
 RWB  H41  H  HCH2  0   0.204  41.2370  119.9888  91.3982
 RWB  H42  H  HCH2  0   0.205  41.3912  119.5676  88.9557
 RWB  H43  H  HCH2  0   0.210  41.5736  117.8411  89.2537
 RWB  H44  H  HCH2  0   0.229  44.7811  119.7492  88.7652
 RWB  H45  H  HCH2  0   0.210  43.2264  120.4241  88.2934
 RWB  H46  H  HCH2  0   0.205  44.6588  120.8802  90.9599
 RWB  H47  H  HCH2  0   0.199  44.6796  121.9653  89.5655
 RWB  H48  H  HCH2  0   0.231  44.4639  116.6855  92.1149
 RWB  H49  H  HCH2  0   0.212  44.5628  115.6684  93.5493
 RWB  H50  H  HCH2  0   0.197  47.3248  118.5525  96.4511
 RWB  H51  H  HCH2  0   0.197  47.8805  120.1920  96.8002
 RWB  H52  H  HOH1  0   0.455  47.7655  118.8859  98.7193

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
 RWB  C38  O37  single  1.407  0.020  1.407
 RWB  C24  O25  single  1.406  0.020  1.406
 RWB  C24  C23  single  1.512  0.020  1.512
 RWB  C32  C33  single  1.514  0.020  1.514
 RWB  C32  O31  single  1.409  0.020  1.409
 RWB  O34  C33  single  1.409  0.020  1.409
 RWB  O34  C35  single  1.407  0.020  1.407
 RWB  O25  C26  single  1.410  0.020  1.410
 RWB  C35  C36  single  1.529  0.020  1.529
 RWB  C23  O22  single  1.404  0.020  1.404
 RWB  C36  O37  single  1.406  0.020  1.406
 RWB  C26  C27  single  1.526  0.020  1.526
 RWB  O31  C30  single  1.408  0.020  1.408
 RWB  O22  C21  single  1.405  0.020  1.405
 RWB  C29  C30  single  1.515  0.020  1.515
 RWB  C29  O28  single  1.407  0.020  1.407
 RWB  C27  O28  single  1.409  0.020  1.409
 RWB  C20  C21  single  1.507  0.020  1.507
 RWB  C20  O19  single  1.405  0.020  1.405
 RWB  C18  O19  single  1.404  0.020  1.404
 RWB  C18  C17  single  1.508  0.020  1.508
 RWB  C5   C6   single  1.517  0.020  1.517
 RWB  C5   O4   single  1.407  0.020  1.407
 RWB  C6   O7   single  1.406  0.020  1.406
 RWB  C17  O16  single  1.405  0.020  1.405
 RWB  O7   C8   single  1.406  0.020  1.406
 RWB  O4   C3   single  1.406  0.020  1.406
 RWB  O16  C15  single  1.406  0.020  1.406
 RWB  C3   C2   single  1.516  0.020  1.516
 RWB  C2   O1   single  1.409  0.020  1.409
 RWB  C15  C14  single  1.508  0.020  1.508
 RWB  C8   C9   single  1.515  0.020  1.515
 RWB  C14  O13  single  1.405  0.020  1.405
 RWB  O10  C9   single  1.407  0.020  1.407
 RWB  O10  C11  single  1.408  0.020  1.408
 RWB  O13  C12  single  1.406  0.020  1.406
 RWB  C12  C11  single  1.509  0.020  1.509
 RWB  C20  H1   single  0.970  0.020  1.090
 RWB  C20  H2   single  0.970  0.020  1.090
 RWB  C18  H3   single  0.970  0.020  1.090
 RWB  C18  H4   single  0.970  0.020  1.090
 RWB  C17  H5   single  0.970  0.020  1.090
 RWB  C17  H6   single  0.970  0.020  1.090
 RWB  C21  H7   single  0.970  0.020  1.090
 RWB  C21  H8   single  0.970  0.020  1.090
 RWB  C3   H9   single  0.970  0.020  1.090
 RWB  C3   H10  single  0.970  0.020  1.090
 RWB  C6   H11  single  0.970  0.020  1.090
 RWB  C6   H12  single  0.970  0.020  1.090
 RWB  C5   H13  single  0.970  0.020  1.090
 RWB  C5   H14  single  0.970  0.020  1.090
 RWB  C11  H15  single  0.970  0.020  1.090
 RWB  C11  H16  single  0.970  0.020  1.090
 RWB  C8   H17  single  0.970  0.020  1.090
 RWB  C8   H18  single  0.970  0.020  1.090
 RWB  C12  H19  single  0.970  0.020  1.090
 RWB  C12  H20  single  0.970  0.020  1.090
 RWB  C15  H21  single  0.970  0.020  1.090
 RWB  C15  H22  single  0.970  0.020  1.090
 RWB  C14  H23  single  0.970  0.020  1.090
 RWB  C14  H24  single  0.970  0.020  1.090
 RWB  C38  H25  single  0.970  0.020  1.090
 RWB  C38  H26  single  0.970  0.020  1.090
 RWB  C38  H27  single  0.970  0.020  1.090
 RWB  C36  H28  single  0.970  0.020  1.090
 RWB  C36  H29  single  0.970  0.020  1.090
 RWB  C35  H30  single  0.970  0.020  1.090
 RWB  C35  H31  single  0.970  0.020  1.090
 RWB  C33  H32  single  0.970  0.020  1.090
 RWB  C33  H33  single  0.970  0.020  1.090
 RWB  C32  H34  single  0.970  0.020  1.090
 RWB  C32  H35  single  0.970  0.020  1.090
 RWB  C30  H36  single  0.970  0.020  1.090
 RWB  C30  H37  single  0.970  0.020  1.090
 RWB  C29  H38  single  0.970  0.020  1.090
 RWB  C29  H39  single  0.970  0.020  1.090
 RWB  C27  H40  single  0.970  0.020  1.090
 RWB  C27  H41  single  0.970  0.020  1.090
 RWB  C26  H42  single  0.970  0.020  1.090
 RWB  C26  H43  single  0.970  0.020  1.090
 RWB  C24  H44  single  0.970  0.020  1.090
 RWB  C24  H45  single  0.970  0.020  1.090
 RWB  C23  H46  single  0.970  0.020  1.090
 RWB  C23  H47  single  0.970  0.020  1.090
 RWB  C9   H48  single  0.970  0.020  1.090
 RWB  C9   H49  single  0.970  0.020  1.090
 RWB  C2   H50  single  0.970  0.020  1.090
 RWB  C2   H51  single  0.970  0.020  1.090
 RWB  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
 RWB  H2   C20  H1   106.81  3.000
 RWB  H2   C20  O19  111.22  3.000
 RWB  H1   C20  O19  110.79  3.000
 RWB  H2   C20  C21  109.78  3.000
 RWB  H1   C20  C21  108.47  3.000
 RWB  O19  C20  C21  109.70  3.000
 RWB  H4   C18  H3   106.96  3.000
 RWB  H4   C18  O19  110.93  3.000
 RWB  H3   C18  O19  111.05  3.000
 RWB  H4   C18  C17  110.04  3.000
 RWB  H3   C18  C17  107.58  3.000
 RWB  O19  C18  C17  110.17  3.000
 RWB  H6   C17  H5   106.86  3.000
 RWB  H6   C17  O16  110.95  3.000
 RWB  H5   C17  O16  110.94  3.000
 RWB  H6   C17  C18  107.57  3.000
 RWB  H5   C17  C18  109.94  3.000
 RWB  O16  C17  C18  110.46  3.000
 RWB  H8   C21  H7   106.74  3.000
 RWB  H8   C21  O22  110.84  3.000
 RWB  H7   C21  O22  111.22  3.000
 RWB  H8   C21  C20  108.47  3.000
 RWB  H7   C21  C20  109.71  3.000
 RWB  O22  C21  C20  109.78  3.000
 RWB  H10  C3   H9   107.18  3.000
 RWB  H10  C3   C2   109.44  3.000
 RWB  H9   C3   C2   110.07  3.000
 RWB  H10  C3   O4   111.98  3.000
 RWB  H9   C3   O4   110.74  3.000
 RWB  C2   C3   O4   107.44  3.000
 RWB  H12  C6   H11  106.67  3.000
 RWB  H12  C6   O7   107.22  3.000
 RWB  H11  C6   O7   110.75  3.000
 RWB  H12  C6   C5   107.18  3.000
 RWB  H11  C6   C5   111.20  3.000
 RWB  O7   C6   C5   113.45  3.000
 RWB  H14  C5   H13  107.08  3.000
 RWB  H14  C5   O4   111.10  3.000
 RWB  H13  C5   O4   106.27  3.000
 RWB  H14  C5   C6   108.18  3.000
 RWB  H13  C5   C6   108.88  3.000
 RWB  O4   C5   C6   115.02  3.000
 RWB  H16  C11  H15  106.74  3.000
 RWB  H16  C11  O10  112.16  3.000
 RWB  H15  C11  O10  110.51  3.000
 RWB  H16  C11  C12  108.89  3.000
 RWB  H15  C11  C12  108.40  3.000
 RWB  O10  C11  C12  110.03  3.000
 RWB  H18  C8   H17  106.45  3.000
 RWB  H18  C8   O7   110.67  3.000
 RWB  H17  C8   O7   112.10  3.000
 RWB  H18  C8   C9   110.42  3.000
 RWB  H17  C8   C9   107.97  3.000
 RWB  O7   C8   C9   109.18  3.000
 RWB  H20  C12  H19  106.69  3.000
 RWB  H20  C12  O13  111.13  3.000
 RWB  H19  C12  O13  110.82  3.000
 RWB  H20  C12  C11  110.12  3.000
 RWB  H19  C12  C11  108.01  3.000
 RWB  O13  C12  C11  109.97  3.000
 RWB  H22  C15  H21  106.76  3.000
 RWB  H22  C15  O16  110.55  3.000
 RWB  H21  C15  O16  111.16  3.000
 RWB  H22  C15  C14  107.77  3.000
 RWB  H21  C15  C14  109.59  3.000
 RWB  O16  C15  C14  110.87  3.000
 RWB  H24  C14  H23  106.66  3.000
 RWB  H24  C14  O13  111.23  3.000
 RWB  H23  C14  O13  110.68  3.000
 RWB  H24  C14  C15  109.93  3.000
 RWB  H23  C14  C15  107.58  3.000
 RWB  O13  C14  C15  110.61  3.000
 RWB  H27  C38  H26  107.83  3.000
 RWB  H27  C38  H25  107.94  3.000
 RWB  H26  C38  H25  108.31  3.000
 RWB  H27  C38  O37  113.18  3.000
 RWB  H26  C38  O37  111.71  3.000
 RWB  H25  C38  O37  107.71  3.000
 RWB  C36  O37  C38  114.15  3.000
 RWB  H29  C36  H28  107.16  3.000
 RWB  H29  C36  C35  109.17  3.000
 RWB  H28  C36  C35  109.91  3.000
 RWB  H29  C36  O37  111.31  3.000
 RWB  H28  C36  O37  106.57  3.000
 RWB  C35  C36  O37  112.55  3.000
 RWB  H31  C35  H30  107.15  3.000
 RWB  H31  C35  O34  111.61  3.000
 RWB  H30  C35  O34  106.74  3.000
 RWB  H31  C35  C36  109.64  3.000
 RWB  H30  C35  C36  110.16  3.000
 RWB  O34  C35  C36  111.41  3.000
 RWB  C33  O34  C35  114.34  3.000
 RWB  H33  C33  H32  106.35  3.000
 RWB  H33  C33  C32  110.70  3.000
 RWB  H32  C33  C32  107.44  3.000
 RWB  H33  C33  O34  111.92  3.000
 RWB  H32  C33  O34  111.01  3.000
 RWB  C32  C33  O34  109.30  3.000
 RWB  H35  C32  H34  106.80  3.000
 RWB  H35  C32  O31  105.23  3.000
 RWB  H34  C32  O31  112.20  3.000
 RWB  H35  C32  C33  109.05  3.000
 RWB  H34  C32  C33  107.67  3.000
 RWB  O31  C32  C33  115.52  3.000
 RWB  C30  O31  C32  118.43  3.000
 RWB  H37  C30  H36  106.37  3.000
 RWB  H37  C30  C29  109.27  3.000
 RWB  H36  C30  C29  107.33  3.000
 RWB  H37  C30  O31  112.19  3.000
 RWB  H36  C30  O31  105.16  3.000
 RWB  C29  C30  O31  115.90  3.000
 RWB  H39  C29  H38  106.74  3.000
 RWB  H39  C29  O28  110.19  3.000
 RWB  H38  C29  O28  112.16  3.000
 RWB  H39  C29  C30  107.84  3.000
 RWB  H38  C29  C30  109.47  3.000
 RWB  O28  C29  C30  110.30  3.000
 RWB  C27  O28  C29  114.89  3.000
 RWB  H41  C27  H40  107.68  3.000
 RWB  H41  C27  C26  110.31  3.000
 RWB  H40  C27  C26  108.86  3.000
 RWB  H41  C27  O28  111.34  3.000
 RWB  H40  C27  O28  106.61  3.000
 RWB  C26  C27  O28  111.85  3.000
 RWB  H43  C26  H42  106.94  3.000
 RWB  H43  C26  O25  108.43  3.000
 RWB  H42  C26  O25  111.20  3.000
 RWB  H43  C26  C27  108.50  3.000
 RWB  H42  C26  C27  111.17  3.000
 RWB  O25  C26  C27  110.46  3.000
 RWB  C24  O25  C26  117.83  3.000
 RWB  H45  C24  H44  106.80  3.000
 RWB  H45  C24  C23  109.69  3.000
 RWB  H44  C24  C23  107.31  3.000
 RWB  H45  C24  O25  111.24  3.000
 RWB  H44  C24  O25  107.51  3.000
 RWB  C23  C24  O25  113.94  3.000
 RWB  H47  C23  H46  106.88  3.000
 RWB  H47  C23  O22  111.17  3.000
 RWB  H46  C23  O22  110.75  3.000
 RWB  H47  C23  C24  107.64  3.000
 RWB  H46  C23  C24  110.00  3.000
 RWB  O22  C23  C24  110.29  3.000
 RWB  C23  O22  C21  113.17  3.000
 RWB  C18  O19  C20  113.42  3.000
 RWB  C15  O16  C17  112.50  3.000
 RWB  C14  O13  C12  112.54  3.000
 RWB  C9   O10  C11  115.78  3.000
 RWB  H49  C9   H48  106.98  3.000
 RWB  H49  C9   O10  111.85  3.000
 RWB  H48  C9   O10  106.30  3.000
 RWB  H49  C9   C8   108.37  3.000
 RWB  H48  C9   C8   109.48  3.000
 RWB  O10  C9   C8   113.62  3.000
 RWB  C8   O7   C6   116.10  3.000
 RWB  C5   O4   C3   114.88  3.000
 RWB  H51  C2   H50  107.08  3.000
 RWB  H51  C2   O1   111.88  3.000
 RWB  H50  C2   O1   111.85  3.000
 RWB  H51  C2   C3   109.19  3.000
 RWB  H50  C2   C3   109.07  3.000
 RWB  O1   C2   C3   107.73  3.000
 RWB  H52  O1   C2   108.17  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
 RWB  Var_01   C23  O22  C21  C20  -171.40  30.0  1
 RWB  Var_02   C17  C18  O19  C20  -172.17  30.0  2
 RWB  Var_03   C21  C20  O19  C18  -174.74  30.0  1
 RWB  Var_04   C15  O16  C17  C18  -171.94  30.0  3
 RWB  Var_05   C14  C15  O16  C17   178.84  30.0  3
 RWB  Var_06   C24  C23  O22  C21  -174.06  30.0  2
 RWB  Var_07   C6   C5   O4   C3    -74.87  30.0  1
 RWB  Var_08   C9   C8   O7   C6    153.53  30.0  3
 RWB  Var_09   C8   O7   C6   C5     86.52  30.0  3
 RWB  Var_10   C2   C3   O4   C5   -175.13  30.0  3
 RWB  Var_11   C8   C9   O10  C11   -77.14  30.0  3
 RWB  Var_12   C14  O13  C12  C11  -175.12  30.0  1
 RWB  Var_13   C15  C14  O13  C12   175.18  30.0  1
 RWB  Var_14   C9   O10  C11  C12   149.93  30.0  1
 RWB  Var_15   C35  C36  O37  C38   -80.01  30.0  2
 RWB  Var_16   O34  C35  C36  O37   179.08  30.0  1
 RWB  Var_17   C33  O34  C35  C36    83.90  30.0  2
 RWB  Var_18   C32  C33  O34  C35  -173.41  30.0  3
 RWB  Var_19   O31  C32  C33  O34    57.11  30.0  2
 RWB  Var_20   C30  O31  C32  C33    56.66  30.0  3
 RWB  Var_21   C29  C30  O31  C32    64.86  30.0  3
 RWB  Var_22   O28  C29  C30  O31   -79.38  30.0  1
 RWB  Var_23   C27  O28  C29  C30   177.88  30.0  3
 RWB  Var_24   C26  C27  O28  C29   -82.79  30.0  1
 RWB  Var_25   O25  C26  C27  O28  -165.75  30.0  2
 RWB  Var_26   C24  O25  C26  C27  -114.52  30.0  1
 RWB  Var_27   C23  C24  O25  C26    96.53  30.0  2
 RWB  Var_28   O22  C23  C24  O25   -67.45  30.0  3
 RWB  Var_29   O19  C20  C21  O22    70.21  30.0  1
 RWB  Var_30   O16  C17  C18  O19   -64.09  30.0  3
 RWB  Var_31   O13  C14  C15  O16    70.91  30.0  3
 RWB  Var_32   O10  C11  C12  O13   -69.83  30.0  3
 RWB  Var_33   O7   C8   C9   O10   -59.74  30.0  1
 RWB  Var_34   O4   C5   C6   O7    -62.71  30.0  1
 RWB  Var_35   O1   C2   C3   O4    179.89  30.0  3
 RWB  Var_36   H3   C18  O19  C20   -53.09  30.0  2
 RWB  Var_37   H4   C18  O19  C20    65.72  30.0  2
 RWB  Var_38   H1   C20  O19  C18    65.53  30.0  1
 RWB  Var_39   H2   C20  O19  C18   -53.10  30.0  1
 RWB  Var_40   H21  C15  O16  C17   -58.99  30.0  3
 RWB  Var_41   H22  C15  O16  C17    59.39  30.0  3
 RWB  Var_42   H46  C23  O22  C21    63.94  30.0  2
 RWB  Var_43   H47  C23  O22  C21   -54.74  30.0  2
 RWB  Var_44   H13  C5   O4   C3    164.58  30.0  1
 RWB  Var_45   H14  C5   O4   C3     48.44  30.0  1
 RWB  Var_46   H17  C8   O7   C6    -86.89  30.0  3
 RWB  Var_47   H18  C8   O7   C6     31.79  30.0  3
 RWB  Var_48   H9   C3   O4   C5    -54.89  30.0  3
 RWB  Var_49   H10  C3   O4   C5     64.67  30.0  3
 RWB  Var_50   H48  C9   O10  C11   162.39  30.0  3
 RWB  Var_51   H49  C9   O10  C11    45.96  30.0  3
 RWB  Var_52   H11  C6   O7   C8    -39.34  30.0  1
 RWB  Var_53   H12  C6   O7   C8   -155.35  30.0  1
 RWB  Var_54   H23  C14  O13  C12    56.05  30.0  1
 RWB  Var_55   H24  C14  O13  C12   -62.34  30.0  1
 RWB  Var_56   H5   C17  O16  C15    65.88  30.0  2
 RWB  Var_57   H6   C17  O16  C15   -52.74  30.0  2
 RWB  Var_58   H19  C12  O13  C14   -55.77  30.0  3
 RWB  Var_59   H20  C12  O13  C14    62.68  30.0  3
 RWB  Var_60   H28  C36  O37  C38   159.45  30.0  2
 RWB  Var_61   H29  C36  O37  C38    42.93  30.0  2
 RWB  Var_62   H30  C35  C36  O37    60.83  30.0  1
 RWB  Var_63   H31  C35  C36  O37   -56.86  30.0  1
 RWB  Var_64   H25  C38  O37  C36  -173.36  30.0  3
 RWB  Var_65   H26  C38  O37  C36   -54.54  30.0  3
 RWB  Var_66   H27  C38  O37  C36    67.40  30.0  3
 RWB  Var_67   H32  C33  O34  C35    68.26  30.0  3
 RWB  Var_68   H33  C33  O34  C35   -50.40  30.0  3
 RWB  Var_69   H34  C32  C33  O34  -176.64  30.0  2
 RWB  Var_70   H35  C32  C33  O34   -61.11  30.0  2
 RWB  Var_71   H28  C36  C35  O34   -62.31  30.0  3
 RWB  Var_72   H29  C36  C35  O34    54.96  30.0  3
 RWB  Var_73   H30  C35  O34  C33  -155.80  30.0  3
 RWB  Var_74   H31  C35  O34  C33   -39.03  30.0  3
 RWB  Var_75   H36  C30  O31  C32  -176.80  30.0  3
 RWB  Var_76   H37  C30  O31  C32   -61.59  30.0  3
 RWB  Var_77   H32  C33  C32  O31   177.65  30.0  3
 RWB  Var_78   H33  C33  C32  O31   -66.62  30.0  3
 RWB  Var_79   H38  C29  C30  O31    44.49  30.0  1
 RWB  Var_80   H39  C29  C30  O31   160.25  30.0  1
 RWB  Var_81   H34  C32  O31  C30   -67.26  30.0  2
 RWB  Var_82   H35  C32  O31  C30   176.99  30.0  2
 RWB  Var_83   H40  C27  O28  C29   158.33  30.0  1
 RWB  Var_84   H41  C27  O28  C29    41.14  30.0  1
 RWB  Var_85   H36  C30  C29  O28   163.48  30.0  3
 RWB  Var_86   H37  C30  C29  O28    48.54  30.0  3
 RWB  Var_87   H42  C26  C27  O28    70.30  30.0  2
 RWB  Var_88   H43  C26  C27  O28   -47.02  30.0  2
 RWB  Var_89   H38  C29  O28  C27    55.58  30.0  1
 RWB  Var_90   H39  C29  O28  C27   -63.18  30.0  1
 RWB  Var_91   H44  C24  O25  C26  -144.69  30.0  2
 RWB  Var_92   H45  C24  O25  C26   -28.09  30.0  2
 RWB  Var_93   H46  C23  C24  O25    55.00  30.0  3
 RWB  Var_94   H47  C23  C24  O25   171.11  30.0  3
 RWB  Var_95   H40  C27  C26  O25   -48.21  30.0  3
 RWB  Var_96   H41  C27  C26  O25    69.74  30.0  3
 RWB  Var_97   H42  C26  O25  C24     9.41  30.0  3
 RWB  Var_98   H43  C26  O25  C24   126.71  30.0  3
 RWB  Var_99   H7   C21  O22  C23   -49.80  30.0  3
 RWB  Var_100  H8   C21  O22  C23    68.78  30.0  3
 RWB  Var_101  H44  C24  C23  O22   173.65  30.0  2
 RWB  Var_102  H45  C24  C23  O22    57.99  30.0  2
 RWB  Var_103  H1   C20  C21  O22  -168.66  30.0  1
 RWB  Var_104  H2   C20  C21  O22   -52.29  30.0  1
 RWB  Var_105  H7   C21  C20  O19   -52.30  30.0  3
 RWB  Var_106  H8   C21  C20  O19  -168.55  30.0  3
 RWB  Var_107  H5   C17  C18  O19    58.67  30.0  3
 RWB  Var_108  H6   C17  C18  O19   174.68  30.0  3
 RWB  Var_109  H3   C18  C17  O16   174.73  30.0  1
 RWB  Var_110  H4   C18  C17  O16    58.54  30.0  1
 RWB  Var_111  H23  C14  C15  O16  -168.09  30.0  3
 RWB  Var_112  H24  C14  C15  O16   -52.32  30.0  3
 RWB  Var_113  H21  C15  C14  O13   -52.17  30.0  1
 RWB  Var_114  H22  C15  C14  O13  -167.97  30.0  1
 RWB  Var_115  H15  C11  C12  O13   169.23  30.0  3
 RWB  Var_116  H16  C11  C12  O13    53.47  30.0  3
 RWB  Var_117  H17  C8   C9   O10   178.15  30.0  1
 RWB  Var_118  H18  C8   C9   O10    62.15  30.0  1
 RWB  Var_119  H19  C12  C11  O10   169.12  30.0  1
 RWB  Var_120  H20  C12  C11  O10    52.97  30.0  1
 RWB  Var_121  H15  C11  O10  C9    -90.40  30.0  3
 RWB  Var_122  H16  C11  O10  C9     28.57  30.0  3
 RWB  Var_123  H13  C5   C6   O7     56.40  30.0  1
 RWB  Var_124  H14  C5   C6   O7    172.44  30.0  1
 RWB  Var_125  H48  C9   C8   O7     58.92  30.0  3
 RWB  Var_126  H49  C9   C8   O7    175.28  30.0  3
 RWB  Var_127  H11  C6   C5   O4     62.91  30.0  3
 RWB  Var_128  H12  C6   C5   O4    179.14  30.0  3
 RWB  Var_129  H50  C2   C3   O4    -58.52  30.0  3
 RWB  Var_130  H51  C2   C3   O4     58.18  30.0  3
 RWB  Var_131  H9   C3   C2   O1     59.22  30.0  1
 RWB  Var_132  H10  C3   C2   O1    -58.32  30.0  1

