# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 08:12:46 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2)C(=O)OC)C(C)=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
 U2E  U2E  "methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate"  ligand  65  34  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U2E
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
 U2E  C01  C  CH3   0  -0.680  -39.5074  44.9716  -22.3001
 U2E  C02  C  CH2   0  -0.189  -38.1155  44.4009  -22.1839
 U2E  C04  C  CR6   0   0.346  -37.1137  42.3927  -21.3492
 U2E  C05  C  CR6   0   0.317  -37.3268  41.1434  -20.7255
 U2E  C07  C  C     0   0.542  -39.1443  39.6515  -19.9406
 U2E  C09  C  CR6   0  -0.051  -40.6069  39.6376  -19.6558
 U2E  C10  C  CR16  0  -0.301  -41.3437  40.7725  -19.3420
 U2E  C11  C  CR6   0  -0.165  -42.7020  40.7084  -19.0455
 U2E  C12  C  CR6   0   0.411  -43.3474  39.4554  -19.0505
 U2E  C14  C  CH2   0  -0.197  -45.2976  38.1557  -18.6522
 U2E  C15  C  CH2   0  -0.296  -46.7318  38.4210  -18.2272
 U2E  C17  C  CH2   0  -0.287  -47.1744  36.4592  -16.8847
 U2E  C18  C  CH2   0  -0.295  -47.8673  35.1089  -16.8850
 U2E  C20  C  CH2   0  -0.298  -49.5850  35.9939  -18.2815
 U2E  C21  C  CH2   0  -0.277  -48.8919  37.3448  -18.2811
 U2E  C22  C  CR16  0  -0.373  -42.6028  38.3124  -19.3567
 U2E  C23  C  CR16  0  -0.241  -41.2579  38.4064  -19.6458
 U2E  C24  C  C     0   0.586  -43.4489  41.9603  -18.7548
 U2E  C27  C  CH3   0  -0.420  -43.2173  44.1887  -18.0319
 U2E  C28  C  CR16  0  -0.370  -36.2323  40.3427  -20.4403
 U2E  C29  C  CR6   0  -0.035  -34.9364  40.7507  -20.7672
 U2E  C30  C  CR16  0  -0.273  -34.7454  41.9795  -21.3869
 U2E  C31  C  CR16  0  -0.366  -35.8252  42.7964  -21.6751
 U2E  C32  C  C     0   0.365  -33.7601  39.8944  -20.4687
 U2E  C33  C  CH3   0  -0.805  -33.9915  38.5716  -19.7878
 U2E  N06  N  NH1   0  -0.763  -38.6527  40.8201  -20.4255
 U2E  N16  N  NT    0  -0.432  -47.4584  37.1739  -18.1182
 U2E  N19  N  NH1   0  -0.596  -49.2966  35.2997  -17.0409
 U2E  O03  O  O2    0  -0.478  -38.2180  43.1117  -21.5829
 U2E  O08  O  O     0  -0.457  -38.4654  38.6563  -19.7497
 U2E  O13  O  O2    0  -0.443  -44.6370  39.4128  -18.7301
 U2E  O25  O  O     0  -0.428  -44.6278  42.1250  -18.9380
 U2E  O26  O  O2    0  -0.457  -42.6459  42.9051  -18.2795
 U2E  O34  O  O     0  -0.398  -32.6399  40.2568  -20.7681
 U2E  H1   H  HCH3  0   0.241  -39.4521  45.9603  -22.7540
 U2E  H2   H  HCH3  0   0.238  -40.1435  44.3490  -22.9287
 U2E  H3   H  HCH3  0   0.238  -39.9773  45.0768  -21.3224
 U2E  H4   H  HCH2  0   0.234  -37.4831  45.0470  -21.5677
 U2E  H5   H  HCH2  0   0.234  -37.6482  44.3140  -23.1693
 U2E  H6   H  HCR6  0   0.270  -40.8606  41.7399  -19.3070
 U2E  H7   H  HCH2  0   0.236  -45.2923  37.6544  -19.6247
 U2E  H8   H  HCH2  0   0.236  -44.7834  37.5087  -17.9347
 U2E  H9   H  HCH2  0   0.210  -46.7482  39.0037  -17.2923
 U2E  H10  H  HCH2  0   0.245  -47.2097  39.0368  -18.9927
 U2E  H12  H  HCH2  0   0.194  -47.5020  37.0364  -16.0031
 U2E  H13  H  HCH2  0   0.191  -47.4293  34.4905  -17.6844
 U2E  H14  H  HCH2  0   0.231  -47.6693  34.6045  -15.9374
 U2E  H15  H  HCH2  0   0.232  -50.6627  36.1424  -18.3722
 U2E  H16  H  HCH2  0   0.191  -49.2548  35.4336  -19.1706
 U2E  H17  H  HCH2  0   0.190  -49.3231  37.9727  -17.4830
 U2E  H18  H  HCH2  0   0.235  -49.0857  37.8473  -19.2314
 U2E  H19  H  HCR6  0   0.296  -43.0660  37.3365  -19.3668
 U2E  H20  H  HCR6  0   0.273  -40.7082  37.5029  -19.8724
 U2E  H21  H  HCH3  0   0.252  -42.4085  44.8052  -17.6507
 U2E  H22  H  HCH3  0   0.239  -43.6112  44.6332  -18.9458
 U2E  H23  H  HCH3  0   0.239  -44.0119  44.1335  -17.2885
 U2E  H24  H  HCR6  0   0.293  -36.3917  39.3913  -19.9624
 U2E  H25  H  HCR6  0   0.264  -33.7495  42.3088  -21.6501
 U2E  H26  H  HCR6  0   0.289  -35.6511  43.7486  -22.1566
 U2E  H27  H  HCH3  0   0.268  -33.0462  38.0555  -19.6384
 U2E  H28  H  HCH3  0   0.266  -34.4730  38.7093  -18.8179
 U2E  H29  H  HCH3  0   0.266  -34.6493  37.9349  -20.3817
 U2E  H30  H  HNH1  0   0.423  -39.3219  41.5344  -20.6690
 U2E  H32  H  HNH1  0   0.352  -49.7666  34.4042  -17.0318
 U2E  H11  H  HCH2  0   0.237  -46.0992  36.3016  -16.7841

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
 U2E  C31  C30  aromatic  1.384  0.020  1.384
 U2E  C31  C04  aromatic  1.389  0.020  1.389
 U2E  O03  C04  single    1.338  0.020  1.338
 U2E  O03  C02  single    1.426  0.020  1.426
 U2E  C30  C29  aromatic  1.389  0.020  1.389
 U2E  C04  C05  aromatic  1.412  0.020  1.412
 U2E  C01  C02  single    1.509  0.020  1.509
 U2E  O34  C32  double    1.215  0.020  1.215
 U2E  C29  C32  single    1.485  0.020  1.485
 U2E  C29  C28  aromatic  1.397  0.020  1.397
 U2E  C05  C28  aromatic  1.386  0.020  1.386
 U2E  C05  N06  single    1.397  0.020  1.397
 U2E  C32  C33  single    1.506  0.020  1.506
 U2E  N06  C07  single    1.357  0.020  1.357
 U2E  C27  O26  single    1.427  0.020  1.427
 U2E  C07  O08  double    1.220  0.020  1.220
 U2E  C07  C09  single    1.490  0.020  1.490
 U2E  C09  C10  aromatic  1.389  0.020  1.389
 U2E  C09  C23  aromatic  1.393  0.020  1.393
 U2E  C10  C11  aromatic  1.392  0.020  1.392
 U2E  O26  C24  single    1.328  0.020  1.328
 U2E  C23  C22  aromatic  1.379  0.020  1.379
 U2E  C24  C11  single    1.486  0.020  1.486
 U2E  C24  O25  double    1.204  0.020  1.204
 U2E  C11  C12  aromatic  1.409  0.020  1.409
 U2E  C14  O13  single    1.422  0.020  1.422
 U2E  C14  C15  single    1.519  0.020  1.519
 U2E  C22  C12  aromatic  1.398  0.020  1.398
 U2E  C12  O13  single    1.330  0.020  1.330
 U2E  N16  C15  single    1.447  0.020  1.447
 U2E  N16  C21  single    1.453  0.020  1.453
 U2E  N16  C17  single    1.454  0.020  1.454
 U2E  C21  C20  single    1.518  0.020  1.518
 U2E  C17  C18  single    1.518  0.020  1.518
 U2E  C18  N19  single    1.450  0.020  1.450
 U2E  C20  N19  single    1.451  0.020  1.451
 U2E  C01  H1   single    0.970  0.020  1.090
 U2E  C01  H2   single    0.970  0.020  1.090
 U2E  C01  H3   single    0.970  0.020  1.090
 U2E  C02  H4   single    0.970  0.020  1.090
 U2E  C02  H5   single    0.970  0.020  1.090
 U2E  C10  H6   single    0.930  0.020  1.080
 U2E  C14  H7   single    0.970  0.020  1.090
 U2E  C14  H8   single    0.970  0.020  1.090
 U2E  C15  H9   single    0.970  0.020  1.090
 U2E  C15  H10  single    0.970  0.020  1.090
 U2E  C17  H11  single    0.970  0.020  1.090
 U2E  C17  H12  single    0.970  0.020  1.090
 U2E  C18  H13  single    0.970  0.020  1.090
 U2E  C18  H14  single    0.970  0.020  1.090
 U2E  C20  H15  single    0.970  0.020  1.090
 U2E  C20  H16  single    0.970  0.020  1.090
 U2E  C21  H17  single    0.970  0.020  1.090
 U2E  C21  H18  single    0.970  0.020  1.090
 U2E  C22  H19  single    0.930  0.020  1.080
 U2E  C23  H20  single    0.930  0.020  1.080
 U2E  C27  H21  single    0.970  0.020  1.090
 U2E  C27  H22  single    0.970  0.020  1.090
 U2E  C27  H23  single    0.970  0.020  1.090
 U2E  C28  H24  single    0.930  0.020  1.080
 U2E  C30  H25  single    0.930  0.020  1.080
 U2E  C31  H26  single    0.930  0.020  1.080
 U2E  C33  H27  single    0.970  0.020  1.090
 U2E  C33  H28  single    0.970  0.020  1.090
 U2E  C33  H29  single    0.970  0.020  1.090
 U2E  N06  H30  single    0.860  0.020  1.020
 U2E  N19  H32  single    0.890  0.020  1.040

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
 U2E  H3   C01  H2   108.72  3.000
 U2E  H3   C01  H1   107.94  3.000
 U2E  H2   C01  H1   107.93  3.000
 U2E  H3   C01  C02  111.42  3.000
 U2E  H2   C01  C02  111.52  3.000
 U2E  H1   C01  C02  109.18  3.000
 U2E  H5   C02  H4   107.89  3.000
 U2E  H5   C02  O03  109.78  3.000
 U2E  H4   C02  O03  109.76  3.000
 U2E  H5   C02  C01  110.77  3.000
 U2E  H4   C02  C01  110.68  3.000
 U2E  O03  C02  C01  107.94  3.000
 U2E  O03  C04  C31  124.63  3.000
 U2E  O03  C04  C05  115.33  3.000
 U2E  C31  C04  C05  120.04  3.000
 U2E  N06  C05  C28  124.86  3.000
 U2E  N06  C05  C04  116.27  3.000
 U2E  C28  C05  C04  118.87  3.000
 U2E  O08  C07  N06  123.83  3.000
 U2E  O08  C07  C09  120.58  3.000
 U2E  N06  C07  C09  115.58  3.000
 U2E  C23  C09  C10  118.21  3.000
 U2E  C23  C09  C07  117.93  3.000
 U2E  C10  C09  C07  123.80  3.000
 U2E  H6   C10  C11  118.04  3.000
 U2E  H6   C10  C09  120.06  3.000
 U2E  C11  C10  C09  121.89  3.000
 U2E  C24  C11  C12  121.29  3.000
 U2E  C12  C11  C10  119.15  3.000
 U2E  C24  C11  C10  119.56  3.000
 U2E  O13  C12  C22  122.90  3.000
 U2E  O13  C12  C11  118.15  3.000
 U2E  C22  C12  C11  118.93  3.000
 U2E  H8   C14  H7   108.03  3.000
 U2E  H8   C14  O13  109.89  3.000
 U2E  H7   C14  O13  110.74  3.000
 U2E  H8   C14  C15  111.30  3.000
 U2E  H7   C14  C15  109.47  3.000
 U2E  O13  C14  C15  107.42  3.000
 U2E  H10  C15  H9   106.86  3.000
 U2E  H10  C15  N16  108.59  3.000
 U2E  H9   C15  N16  112.60  3.000
 U2E  H10  C15  C14  108.39  3.000
 U2E  H9   C15  C14  110.11  3.000
 U2E  N16  C15  C14  110.15  3.000
 U2E  H12  C17  H11  107.12  3.000
 U2E  H12  C17  N16  111.27  3.000
 U2E  H11  C17  N16  109.98  3.000
 U2E  H12  C17  C18  109.27  3.000
 U2E  H11  C17  C18  108.74  3.000
 U2E  N16  C17  C18  110.37  3.000
 U2E  H14  C18  H13  107.37  3.000
 U2E  H14  C18  N19  109.44  3.000
 U2E  H13  C18  N19  112.81  3.000
 U2E  H14  C18  C17  109.15  3.000
 U2E  H13  C18  C17  108.55  3.000
 U2E  N19  C18  C17  109.44  3.000
 U2E  H16  C20  H15  107.34  3.000
 U2E  H16  C20  N19  112.79  3.000
 U2E  H15  C20  N19  109.42  3.000
 U2E  H16  C20  C21  108.42  3.000
 U2E  H15  C20  C21  109.24  3.000
 U2E  N19  C20  C21  109.56  3.000
 U2E  H18  C21  H17  107.35  3.000
 U2E  H18  C21  N16  109.07  3.000
 U2E  H17  C21  N16  111.81  3.000
 U2E  H18  C21  C20  109.15  3.000
 U2E  H17  C21  C20  109.16  3.000
 U2E  N16  C21  C20  110.22  3.000
 U2E  H19  C22  C23  118.55  3.000
 U2E  H19  C22  C12  120.82  3.000
 U2E  C23  C22  C12  120.64  3.000
 U2E  H20  C23  C22  118.86  3.000
 U2E  H20  C23  C09  119.96  3.000
 U2E  C22  C23  C09  121.18  3.000
 U2E  O26  C24  O25  123.30  3.000
 U2E  O25  C24  C11  125.26  3.000
 U2E  O26  C24  C11  111.43  3.000
 U2E  H23  C27  H22  109.22  3.000
 U2E  H23  C27  H21  109.42  3.000
 U2E  H22  C27  H21  109.38  3.000
 U2E  H23  C27  O26  111.40  3.000
 U2E  H22  C27  O26  111.48  3.000
 U2E  H21  C27  O26  105.87  3.000
 U2E  H24  C28  C29  119.95  3.000
 U2E  H24  C28  C05  119.01  3.000
 U2E  C29  C28  C05  121.04  3.000
 U2E  C32  C29  C30  119.38  3.000
 U2E  C32  C29  C28  121.28  3.000
 U2E  C30  C29  C28  119.34  3.000
 U2E  H25  C30  C31  119.20  3.000
 U2E  H25  C30  C29  120.30  3.000
 U2E  C31  C30  C29  120.50  3.000
 U2E  H26  C31  C30  119.13  3.000
 U2E  H26  C31  C04  120.65  3.000
 U2E  C30  C31  C04  120.21  3.000
 U2E  O34  C32  C33  121.02  3.000
 U2E  C33  C32  C29  118.40  3.000
 U2E  O34  C32  C29  120.58  3.000
 U2E  H29  C33  H28  106.94  3.000
 U2E  H29  C33  H27  108.77  3.000
 U2E  H28  C33  H27  108.74  3.000
 U2E  H29  C33  C32  111.05  3.000
 U2E  H28  C33  C32  111.03  3.000
 U2E  H27  C33  C32  110.21  3.000
 U2E  H30  N06  C07  117.11  3.000
 U2E  H30  N06  C05  114.45  3.000
 U2E  C07  N06  C05  128.28  3.000
 U2E  C21  N16  C17  110.23  3.000
 U2E  C17  N16  C15  112.92  3.000
 U2E  C21  N16  C15  112.67  3.000
 U2E  H32  N19  C20  109.82  3.000
 U2E  H32  N19  C18  109.91  3.000
 U2E  C20  N19  C18  110.54  3.000
 U2E  C04  O03  C02  120.00  3.000
 U2E  C14  O13  C12  119.47  3.000
 U2E  C27  O26  C24  117.39  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
 U2E  CONST_01  C29  C30  C31  C04     0.00   0.0  0
 U2E  CONST_02  C29  C28  C05  C04     0.00   0.0  0
 U2E  CONST_03  C30  C31  C04  C05     0.00   0.0  0
 U2E  CONST_04  C30  C29  C28  C05     0.00   0.0  0
 U2E  CONST_05  C12  C11  C10  C09     0.00   0.0  0
 U2E  CONST_06  C12  C22  C23  C09     0.00   0.0  0
 U2E  CONST_07  C22  C23  C09  C10     0.00   0.0  0
 U2E  CONST_08  C22  C12  C11  C10     0.00   0.0  0
 U2E  CONST_09  C23  C09  C10  C11     0.00   0.0  0
 U2E  CONST_10  C23  C22  C12  C11     0.00   0.0  0
 U2E  CONST_11  C31  C30  C29  C28     0.00   0.0  0
 U2E  CONST_12  C31  C04  C05  C28     0.00   0.0  0
 U2E  CONST_13  C32  C29  C28  C05   180.00   0.0  0
 U2E  CONST_14  C11  C10  C09  C07   180.00   0.0  0
 U2E  CONST_15  C22  C23  C09  C07   180.00   0.0  0
 U2E  CONST_16  C24  C11  C10  C09   180.00   0.0  0
 U2E  CONST_17  O13  C12  C11  C10   180.00   0.0  0
 U2E  CONST_18  C24  C11  C12  C22   180.00   0.0  0
 U2E  CONST_19  O13  C12  C22  C23   180.00   0.0  0
 U2E  CONST_20  O03  C04  C05  C28   180.00   0.0  0
 U2E  CONST_21  N06  C05  C28  C29   180.00   0.0  0
 U2E  CONST_22  O03  C04  C31  C30   180.00   0.0  0
 U2E  CONST_23  C32  C29  C30  C31   180.00   0.0  0
 U2E  CONST_24  N06  C05  C04  C31   180.00   0.0  0
 U2E  CONST_25  H25  C30  C31  C04   180.00   0.0  0
 U2E  CONST_26  H24  C28  C05  C04   180.00   0.0  0
 U2E  CONST_27  H26  C31  C04  C05   180.00   0.0  0
 U2E  CONST_28  H19  C22  C23  C09   180.00   0.0  0
 U2E  CONST_29  H20  C23  C09  C10   180.00   0.0  0
 U2E  CONST_30  H19  C22  C12  C11   180.00   0.0  0
 U2E  CONST_31  H6   C10  C11  C12   180.00   0.0  0
 U2E  CONST_32  H20  C23  C22  C12   180.00   0.0  0
 U2E  CONST_33  H6   C10  C09  C23   180.00   0.0  0
 U2E  CONST_34  H25  C30  C29  C28   180.00   0.0  0
 U2E  CONST_35  H26  C31  C30  C29   180.00   0.0  0
 U2E  CONST_36  H24  C28  C29  C30   180.00   0.0  0
 U2E  CONST_37  C09  C07  N06  C05   180.00   0.0  0
 U2E  CONST_38  C07  N06  C05  C04   180.00   0.0  0
 U2E  CONST_39  C28  C05  N06  C07     0.00   0.0  0
 U2E  CONST_40  H30  N06  C05  C04     0.00   0.0  0
 U2E  CONST_41  H30  N06  C05  C28   180.00   0.0  0
 U2E  CONST_42  O08  C07  N06  C05     0.00   0.0  0
 U2E  CONST_43  H30  N06  C07  C09     0.00   0.0  0
 U2E  CONST_44  H30  N06  C07  O08   180.00   0.0  0
 U2E  Var_01    C20  C21  N16  C17   -57.92  30.0  1
 U2E  Var_02    C20  N19  C18  C17    59.24  30.0  1
 U2E  Var_03    C21  N16  C17  C18    58.00  30.0  1
 U2E  Var_04    C21  C20  N19  C18   -59.32  30.0  1
 U2E  Var_05    N19  C20  C21  N16    58.34  30.0  1
 U2E  Var_06    N19  C18  C17  N16   -58.32  30.0  1
 U2E  Var_07    C20  C21  N16  C15   174.94  30.0  1
 U2E  Var_08    C18  C17  N16  C15  -175.00  30.0  1
 U2E  Var_09    H17  C21  N16  C17    63.68  30.0  1
 U2E  Var_10    H18  C21  N16  C17  -177.75  30.0  1
 U2E  Var_11    H32  N19  C18  C17  -179.38  30.0  1
 U2E  Var_12    H15  C20  N19  C18  -179.06  30.0  1
 U2E  Var_13    H16  C20  N19  C18    61.55  30.0  1
 U2E  Var_14    H13  C18  N19  C20   -61.72  30.0  1
 U2E  Var_15    H14  C18  N19  C20   178.81  30.0  1
 U2E  Var_16    H11  C17  N16  C21   177.98  30.0  1
 U2E  Var_17    H12  C17  N16  C21   -63.48  30.0  1
 U2E  Var_18    H32  N19  C20  C21   179.25  30.0  1
 U2E  Var_19    H15  C20  C21  N16   178.19  30.0  1
 U2E  Var_20    H16  C20  C21  N16   -65.14  30.0  1
 U2E  Var_21    H13  C18  C17  N16    65.19  30.0  1
 U2E  Var_22    H14  C18  C17  N16  -178.07  30.0  1
 U2E  Var_23    H11  C17  C18  N19  -179.04  30.0  1
 U2E  Var_24    H12  C17  C18  N19    64.35  30.0  1
 U2E  Var_25    H17  C21  C20  N19   -64.84  30.0  1
 U2E  Var_26    H18  C21  C20  N19   178.11  30.0  1
 U2E  Var_27    C31  C04  O03  C02    -1.28  30.0  2
 U2E  Var_28    C05  C04  O03  C02   178.72  30.0  2
 U2E  Var_29    N06  C07  C09  C10   -26.52  30.0  2
 U2E  Var_30    O08  C07  C09  C10   154.09  30.0  2
 U2E  Var_31    O26  C24  C11  C10   -26.14  30.0  3
 U2E  Var_32    O25  C24  C11  C10   152.82  30.0  3
 U2E  Var_33    C14  O13  C12  C11  -176.46  30.0  2
 U2E  Var_34    O26  C24  C11  C12   154.99  30.0  3
 U2E  Var_35    O25  C24  C11  C12   -26.05  30.0  3
 U2E  Var_36    C22  C12  O13  C14     1.88  30.0  2
 U2E  Var_37    C21  N16  C15  C14  -155.45  30.0  2
 U2E  Var_38    C17  N16  C15  C14    78.86  30.0  2
 U2E  Var_39    N06  C07  C09  C23   156.48  30.0  2
 U2E  Var_40    O08  C07  C09  C23   -22.92  30.0  2
 U2E  Var_41    O34  C32  C29  C28   179.41  30.0  2
 U2E  Var_42    C33  C32  C29  C28    -0.61  30.0  2
 U2E  Var_43    O34  C32  C29  C30    -0.41  30.0  2
 U2E  Var_44    C33  C32  C29  C30   179.57  30.0  2
 U2E  Var_45    H17  C21  N16  C15   -63.45  30.0  1
 U2E  Var_46    H18  C21  N16  C15    55.12  30.0  1
 U2E  Var_47    H11  C17  N16  C15   -55.02  30.0  1
 U2E  Var_48    H12  C17  N16  C15    63.51  30.0  1
 U2E  Var_49    H9   C15  N16  C17   -44.47  30.0  3
 U2E  Var_50    H10  C15  N16  C17  -162.59  30.0  3
 U2E  Var_51    H9   C15  N16  C21    81.23  30.0  3
 U2E  Var_52    H10  C15  N16  C21   -36.90  30.0  3
 U2E  Var_53    C04  O03  C02  C01  -179.12  30.0  2
 U2E  Var_54    C27  O26  C24  C11   176.34  30.0  1
 U2E  Var_55    C15  C14  O13  C12   178.20  30.0  2
 U2E  Var_56    O13  C14  C15  N16  -179.53  30.0  2
 U2E  Var_57    H4   C02  O03  C04   -58.40  30.0  3
 U2E  Var_58    H5   C02  O03  C04    60.04  30.0  3
 U2E  Var_59    H7   C14  O13  C12   -62.31  30.0  2
 U2E  Var_60    H8   C14  O13  C12    56.97  30.0  2
 U2E  Var_61    H27  C33  C32  C29   179.74  30.0  3
 U2E  Var_62    H28  C33  C32  C29   -59.71  30.0  3
 U2E  Var_63    H29  C33  C32  C29    59.13  30.0  3
 U2E  Var_64    H7   C14  C15  N16    60.17  30.0  2
 U2E  Var_65    H8   C14  C15  N16   -59.18  30.0  2
 U2E  Var_66    O25  C24  O26  C27    -2.65  30.0  3
 U2E  Var_67    H21  C27  O26  C24   179.86  30.0  3
 U2E  Var_68    H22  C27  O26  C24   -61.29  30.0  3
 U2E  Var_69    H23  C27  O26  C24    61.00  30.0  3
 U2E  Var_70    H1   C01  C02  O03   179.77  30.0  3
 U2E  Var_71    H2   C01  C02  O03   -61.05  30.0  3
 U2E  Var_72    H3   C01  C02  O03    60.64  30.0  3
 U2E  Var_73    H9   C15  C14  O13   -54.76  30.0  3
 U2E  Var_74    H10  C15  C14  O13    61.80  30.0  3
 U2E  Var_75    H27  C33  C32  O34    -0.28  30.0  3
 U2E  Var_76    H28  C33  C32  O34   120.27  30.0  3
 U2E  Var_77    H29  C33  C32  O34  -120.89  30.0  3

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
 U2E  plan-1  C07  0.020
 U2E  plan-1  C09  0.020
 U2E  plan-1  C10  0.020
 U2E  plan-1  C11  0.020
 U2E  plan-1  C12  0.020
 U2E  plan-1  C22  0.020
 U2E  plan-1  C23  0.020
 U2E  plan-1  C24  0.020
 U2E  plan-1  O13  0.020
 U2E  plan-1  H6   0.020
 U2E  plan-1  H19  0.020
 U2E  plan-1  H20  0.020
 U2E  plan-2  C04  0.020
 U2E  plan-2  C05  0.020
 U2E  plan-2  C28  0.020
 U2E  plan-2  C29  0.020
 U2E  plan-2  C30  0.020
 U2E  plan-2  C31  0.020
 U2E  plan-2  C32  0.020
 U2E  plan-2  N06  0.020
 U2E  plan-2  O03  0.020
 U2E  plan-2  H24  0.020
 U2E  plan-2  H25  0.020
 U2E  plan-2  H26  0.020
 U2E  plan-3  C05  0.020
 U2E  plan-3  C07  0.020
 U2E  plan-3  C09  0.020
 U2E  plan-3  N06  0.020
 U2E  plan-3  O08  0.020
 U2E  plan-3  H30  0.020
 U2E  plan-4  C29  0.020
 U2E  plan-4  C32  0.020
 U2E  plan-4  C33  0.020
 U2E  plan-4  O34  0.020
 U2E  plan-5  C11  0.020
 U2E  plan-5  C24  0.020
 U2E  plan-5  O25  0.020
 U2E  plan-5  O26  0.020

