# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 07:29:52 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: [(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCC(\C)=C/CCC(/C)=C\COC(=O)CCN1C(=O)CCC1=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
 ULW  ULW  "[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate"  ligand  62  27  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ULW
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
 ULW  N1    N  NR5   0  -0.527   -8.1617  -0.5207  -4.5923
 ULW  C4    C  CH3   0  -0.714  -12.2701  -3.3876  -8.1504
 ULW  C5    C  CH2   0  -0.505  -13.0530  -1.7246  -6.3893
 ULW  C6    C  CH2   0  -0.513  -12.1690  -1.7245  -5.1257
 ULW  C7    C  C1    0  -0.274  -11.2301  -2.8864  -5.0400
 ULW  C8    C  C     0   0.117  -11.3280  -3.9505  -4.2384
 ULW  C10   C  CH3   0  -0.730  -10.3102  -5.0524  -4.2933
 ULW  C13   C  CH1   0  -0.230  -13.9544  -2.8425  -0.3452
 ULW  C15   C  CH3   0  -0.667  -14.7791  -2.3343  -1.5225
 ULW  C17   C  CH2   0  -0.666   -9.4149   0.2588  -6.5292
 ULW  C20   C  CH2   0  -0.595   -8.7094  -1.0869  -2.3889
 ULW  C21   C  CH2   0  -0.600   -8.0395  -2.2800  -3.0562
 ULW  C22   C  CR5   0   0.558   -7.8021  -1.8485  -4.4805
 ULW  O3    O  O     0  -0.432   -8.3898   1.5000  -8.2943
 ULW  C1    C  CH2   0  -0.234  -11.7400   0.4651  -8.1182
 ULW  O2    O  O2    0  -0.444  -10.5159   1.0957  -8.5313
 ULW  C3    C  C     0   0.122  -12.3051  -1.9634  -7.6803
 ULW  C2    C  C1    0  -0.335  -11.7259  -1.0027  -8.4041
 ULW  C16   C  C     0   0.599   -9.3826   0.9904  -7.8415
 ULW  C19   C  CR5   0   0.557   -8.6899   0.0019  -3.4299
 ULW  C18   C  CH2   0  -0.307   -8.0667   0.2358  -5.8246
 ULW  C9    C  CH2   0  -0.515  -12.4239  -4.1391  -3.2234
 ULW  C11   C  CH2   0  -0.444  -11.9959  -3.6839  -1.8228
 ULW  C12   C  CH2   0  -0.401  -13.0156  -3.9922  -0.7190
 ULW  C14   C  CH3   0  -0.650  -14.8697  -3.2625   0.8007
 ULW  O5    O  O     0  -0.428   -7.3621  -2.5110  -5.3879
 ULW  H42   H  HCH3  0   0.238  -11.6512  -3.5143  -9.0378
 ULW  H43   H  HCH3  0   0.243  -11.8917  -4.0480  -7.3676
 ULW  H41   H  HCH3  0   0.239  -13.2793  -3.7349  -8.3857
 ULW  H51   H  HCH2  0   0.245  -13.8035  -2.5113  -6.2773
 ULW  H52   H  HCH2  0   0.247  -13.6060  -0.7837  -6.4233
 ULW  H61   H  HCH2  0   0.241  -11.5873  -0.8004  -5.1001
 ULW  H62   H  HCH2  0   0.256  -12.8256  -1.6807  -4.2553
 ULW  H7    H  H     0   0.229  -10.3903  -2.8575  -5.7311
 ULW  H102  H  HCH3  0   0.232   -9.8941  -5.2652  -3.3051
 ULW  H103  H  HCH3  0   0.242  -10.7689  -5.9826  -4.6391
 ULW  H101  H  HCH3  0   0.235   -9.4838  -4.8129  -4.9620
 ULW  H1    H  HCH1  0   0.209  -13.3313  -2.0127   0.0100
 ULW  H153  H  HCH3  0   0.225  -15.4530  -1.5349  -1.2085
 ULW  H151  H  HCH3  0   0.235  -14.1538  -1.9306  -2.3200
 ULW  H152  H  HCH3  0   0.210  -15.3900  -3.1338  -1.9491
 ULW  H171  H  HCH2  0   0.296  -10.1605   0.7295  -5.8825
 ULW  H172  H  HCH2  0   0.307   -9.7614  -0.7637  -6.7023
 ULW  H2    H  HCH2  0   0.304   -9.7474  -1.2908  -2.1194
 ULW  H201  H  HCH2  0   0.300   -8.2016  -0.7471  -1.4867
 ULW  H212  H  HCH2  0   0.302   -7.0794  -2.5318  -2.6027
 ULW  H211  H  HCH2  0   0.309   -8.6493  -3.1826  -3.0422
 ULW  H12   H  HCH2  0   0.278  -12.5005   0.9639  -8.7216
 ULW  H11   H  HCH2  0   0.250  -11.9625   0.6946  -7.0748
 ULW  H21   H  H     0   0.248  -11.2357  -1.2781  -9.3342
 ULW  H182  H  HCH2  0   0.277   -7.7285   1.2432  -5.5865
 ULW  H181  H  HCH2  0   0.277   -7.3048  -0.2301  -6.4459
 ULW  H92   H  HCH2  0   0.240  -13.3355  -3.6214  -3.5260
 ULW  H91   H  HCH2  0   0.232  -12.6833  -5.2019  -3.1757
 ULW  H111  H  HCH2  0   0.229  -11.0469  -4.1694  -1.5795
 ULW  H112  H  HCH2  0   0.228  -11.7816  -2.6099  -1.8444
 ULW  H121  H  HCH2  0   0.222  -12.4798  -4.2888   0.1873
 ULW  H3    H  HCH2  0   0.208  -13.6131  -4.8658  -1.0063
 ULW  H141  H  HCH3  0   0.221  -14.2971  -3.5982   1.6673
 ULW  H142  H  HCH3  0   0.222  -15.5074  -2.4376   1.1229
 ULW  H143  H  HCH3  0   0.211  -15.5222  -4.0852   0.4974
 ULW  O4    O  O     0  -0.427   -9.0717   1.1407  -3.3151

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
 ULW  N1   C22   single  1.380  0.020  1.380
 ULW  N1   C19   single  1.380  0.020  1.380
 ULW  N1   C18   single  1.449  0.020  1.449
 ULW  C4   C3    single  1.500  0.020  1.500
 ULW  C5   C6    single  1.542  0.020  1.542
 ULW  C5   C3    single  1.511  0.020  1.511
 ULW  C6   C7    single  1.496  0.020  1.496
 ULW  C7   C8    double  1.336  0.020  1.336
 ULW  C8   C10   single  1.501  0.020  1.501
 ULW  C8   C9    single  1.506  0.020  1.506
 ULW  C13  C15   single  1.525  0.020  1.525
 ULW  C13  C12   single  1.531  0.020  1.531
 ULW  C13  C14   single  1.526  0.020  1.526
 ULW  C17  C16   single  1.503  0.020  1.503
 ULW  C17  C18   single  1.521  0.020  1.521
 ULW  C20  C21   single  1.522  0.020  1.522
 ULW  C20  C19   single  1.507  0.020  1.507
 ULW  C21  C22   single  1.507  0.020  1.507
 ULW  C22  O5    double  1.207  0.020  1.207
 ULW  O4   C19   double  1.207  0.020  1.207
 ULW  O3   C16   double  1.204  0.020  1.204
 ULW  C1   C2    single  1.496  0.020  1.496
 ULW  O2   C16   single  1.331  0.020  1.331
 ULW  C3   C2    double  1.335  0.020  1.335
 ULW  C9   C11   single  1.534  0.020  1.534
 ULW  C11  C12   single  1.534  0.020  1.534
 ULW  C1   O2    single  1.438  0.020  1.438
 ULW  C4   H42   single  0.970  0.020  1.090
 ULW  C4   H43   single  0.970  0.020  1.090
 ULW  C4   H41   single  0.970  0.020  1.090
 ULW  C5   H51   single  0.970  0.020  1.090
 ULW  C5   H52   single  0.970  0.020  1.090
 ULW  C6   H61   single  0.970  0.020  1.090
 ULW  C6   H62   single  0.970  0.020  1.090
 ULW  C7   H7    single  0.930  0.020  1.080
 ULW  C10  H102  single  0.970  0.020  1.090
 ULW  C10  H103  single  0.970  0.020  1.090
 ULW  C10  H101  single  0.970  0.020  1.090
 ULW  C13  H1    single  0.970  0.020  1.090
 ULW  C15  H153  single  0.970  0.020  1.090
 ULW  C15  H151  single  0.970  0.020  1.090
 ULW  C15  H152  single  0.970  0.020  1.090
 ULW  C17  H171  single  0.970  0.020  1.090
 ULW  C17  H172  single  0.970  0.020  1.090
 ULW  C20  H2    single  0.970  0.020  1.090
 ULW  C20  H201  single  0.970  0.020  1.090
 ULW  C21  H212  single  0.970  0.020  1.090
 ULW  C21  H211  single  0.970  0.020  1.090
 ULW  C1   H12   single  0.970  0.020  1.090
 ULW  C1   H11   single  0.970  0.020  1.090
 ULW  C2   H21   single  0.930  0.020  1.080
 ULW  C18  H182  single  0.970  0.020  1.090
 ULW  C18  H181  single  0.970  0.020  1.090
 ULW  C9   H92   single  0.970  0.020  1.090
 ULW  C9   H91   single  0.970  0.020  1.090
 ULW  C11  H111  single  0.970  0.020  1.090
 ULW  C11  H112  single  0.970  0.020  1.090
 ULW  C12  H121  single  0.970  0.020  1.090
 ULW  C12  H3    single  0.970  0.020  1.090
 ULW  C14  H141  single  0.970  0.020  1.090
 ULW  C14  H142  single  0.970  0.020  1.090
 ULW  C14  H143  single  0.970  0.020  1.090

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
 ULW  C18   N1   C19   122.95  3.000
 ULW  C18   N1   C22   123.65  3.000
 ULW  C19   N1   C22   113.32  3.000
 ULW  H41   C4   H43   106.39  3.000
 ULW  H41   C4   H42   108.19  3.000
 ULW  H43   C4   H42   108.47  3.000
 ULW  H41   C4   C3    110.34  3.000
 ULW  H43   C4   C3    110.96  3.000
 ULW  H42   C4   C3    112.27  3.000
 ULW  H52   C5   H51   106.00  3.000
 ULW  H52   C5   C3    111.12  3.000
 ULW  H51   C5   C3    108.28  3.000
 ULW  H52   C5   C6    108.41  3.000
 ULW  H51   C5   C6    108.04  3.000
 ULW  C3    C5   C6    114.60  3.000
 ULW  H62   C6   H61   105.53  3.000
 ULW  H62   C6   C7    111.29  3.000
 ULW  H61   C6   C7    108.75  3.000
 ULW  H62   C6   C5    107.98  3.000
 ULW  H61   C6   C5    108.94  3.000
 ULW  C7    C6   C5    113.99  3.000
 ULW  H7    C7   C8    117.32  3.000
 ULW  H7    C7   C6    115.30  3.000
 ULW  C8    C7   C6    127.37  3.000
 ULW  C9    C8   C10   115.23  3.000
 ULW  C9    C8   C7    123.90  3.000
 ULW  C10   C8   C7    120.87  3.000
 ULW  H101  C10  H103  108.12  3.000
 ULW  H101  C10  H102  107.98  3.000
 ULW  H103  C10  H102  106.26  3.000
 ULW  H101  C10  C8    112.05  3.000
 ULW  H103  C10  C8    110.60  3.000
 ULW  H102  C10  C8    111.59  3.000
 ULW  H1    C13  C14   107.81  3.000
 ULW  H1    C13  C12   107.39  3.000
 ULW  C14   C13  C12   110.16  3.000
 ULW  H1    C13  C15   107.77  3.000
 ULW  C14   C13  C15   110.32  3.000
 ULW  C12   C13  C15   113.18  3.000
 ULW  H152  C15  H151  107.80  3.000
 ULW  H152  C15  H153  107.63  3.000
 ULW  H151  C15  H153  107.05  3.000
 ULW  H152  C15  C13   111.09  3.000
 ULW  H151  C15  C13   112.20  3.000
 ULW  H153  C15  C13   110.85  3.000
 ULW  H172  C17  H171  106.27  3.000
 ULW  H172  C17  C18   109.87  3.000
 ULW  H171  C17  C18   109.68  3.000
 ULW  H172  C17  C16   108.90  3.000
 ULW  H171  C17  C16   108.76  3.000
 ULW  C18   C17  C16   113.12  3.000
 ULW  H201  C20  H2    107.28  3.000
 ULW  H201  C20  C19   109.92  3.000
 ULW  H2    C20  C19   108.54  3.000
 ULW  H201  C20  C21   113.72  3.000
 ULW  H2    C20  C21   112.35  3.000
 ULW  C19   C20  C21   104.94  3.000
 ULW  H211  C21  H212  107.22  3.000
 ULW  H211  C21  C22   109.73  3.000
 ULW  H212  C21  C22   108.68  3.000
 ULW  H211  C21  C20   113.41  3.000
 ULW  H212  C21  C20   112.69  3.000
 ULW  C22   C21  C20   105.02  3.000
 ULW  O5    C22  C21   127.66  3.000
 ULW  O5    C22  N1    124.22  3.000
 ULW  C21   C22  N1    108.12  3.000
 ULW  H11   C1   H12   106.89  3.000
 ULW  H11   C1   C2    113.02  3.000
 ULW  H12   C1   C2    110.45  3.000
 ULW  H11   C1   O2    110.87  3.000
 ULW  H12   C1   O2    103.53  3.000
 ULW  C2    C1   O2    111.56  3.000
 ULW  C16   O2   C1    122.78  3.000
 ULW  C2    C3   C5    124.35  3.000
 ULW  C2    C3   C4    120.21  3.000
 ULW  C5    C3   C4    115.42  3.000
 ULW  H21   C2   C3    118.51  3.000
 ULW  H21   C2   C1    114.62  3.000
 ULW  C3    C2   C1    126.77  3.000
 ULW  O2    C16  O3    118.27  3.000
 ULW  O2    C16  C17   118.22  3.000
 ULW  O3    C16  C17   123.50  3.000
 ULW  O4    C19  C20   127.76  3.000
 ULW  O4    C19  N1    123.98  3.000
 ULW  C20   C19  N1    108.26  3.000
 ULW  H181  C18  H182  107.67  3.000
 ULW  H181  C18  C17   111.26  3.000
 ULW  H182  C18  C17   111.26  3.000
 ULW  H181  C18  N1    107.94  3.000
 ULW  H182  C18  N1    108.50  3.000
 ULW  C17   C18  N1    110.10  3.000
 ULW  H91   C9   H92   105.94  3.000
 ULW  H91   C9   C11   108.33  3.000
 ULW  H92   C9   C11   110.22  3.000
 ULW  H91   C9   C8    108.87  3.000
 ULW  H92   C9   C8    111.20  3.000
 ULW  C11   C9   C8    112.04  3.000
 ULW  H112  C11  H111  105.67  3.000
 ULW  H112  C11  C12   109.95  3.000
 ULW  H111  C11  C12   109.12  3.000
 ULW  H112  C11  C9    109.12  3.000
 ULW  H111  C11  C9    108.28  3.000
 ULW  C12   C11  C9    114.33  3.000
 ULW  H3    C12  H121  105.54  3.000
 ULW  H3    C12  C11   109.50  3.000
 ULW  H121  C12  C11   108.97  3.000
 ULW  H3    C12  C13   109.15  3.000
 ULW  H121  C12  C13   107.56  3.000
 ULW  C11   C12  C13   115.63  3.000
 ULW  H143  C14  H142  107.58  3.000
 ULW  H143  C14  H141  107.57  3.000
 ULW  H142  C14  H141  107.73  3.000
 ULW  H143  C14  C13   110.91  3.000
 ULW  H142  C14  C13   111.37  3.000
 ULW  H141  C14  C13   111.49  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
 ULW  CONST_01  C19   N1   C22  C21     0.00   0.0  0
 ULW  CONST_02  C18   N1   C22  C21   180.00   0.0  0
 ULW  CONST_03  O5    C22  N1   C19   180.00   0.0  0
 ULW  CONST_04  O5    C22  N1   C18     0.00   0.0  0
 ULW  CONST_05  C10   C8   C7   C6    180.00   0.0  0
 ULW  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 ULW  CONST_07  H7    C7   C8   C10     0.00   0.0  0
 ULW  CONST_08  H7    C7   C8   C9    180.00   0.0  0
 ULW  Var_01    C20   C21  C22  N1      5.49  30.0  1
 ULW  Var_02    C21   C20  C19  N1      3.81  30.0  1
 ULW  Var_03    C22   N1   C19  C20    -0.37  30.0  1
 ULW  Var_04    C19   C20  C21  C22    -5.51  30.0  1
 ULW  Var_05    O5    C22  C21  C20  -175.34  30.0  1
 ULW  Var_06    C18   N1   C19  C20   176.40  30.0  1
 ULW  Var_07    O4    C19  C20  C21  -176.90  30.0  1
 ULW  Var_08    O4    C19  N1   C22  -179.69  30.0  1
 ULW  Var_09    H212  C21  C22  N1   -115.33  30.0  1
 ULW  Var_10    H211  C21  C22  N1    127.72  30.0  1
 ULW  Var_11    H2    C20  C19  N1   -116.50  30.0  1
 ULW  Var_12    H201  C20  C19  N1    126.46  30.0  1
 ULW  Var_13    H2    C20  C21  C22   112.23  30.0  1
 ULW  Var_14    H201  C20  C21  C22  -125.66  30.0  1
 ULW  Var_15    H212  C21  C20  C19   112.64  30.0  1
 ULW  Var_16    H211  C21  C20  C19  -125.31  30.0  1
 ULW  Var_17    C22   N1   C18  C17    96.79  30.0  2
 ULW  Var_18    C19   N1   C18  C17   -79.64  30.0  2
 ULW  Var_19    C18   N1   C19  O4     -2.92  30.0  1
 ULW  Var_20    H182  C18  N1   C22  -141.23  30.0  3
 ULW  Var_21    H181  C18  N1   C22   -24.82  30.0  3
 ULW  Var_22    H2    C20  C19  O4     62.79  30.0  1
 ULW  Var_23    H201  C20  C19  O4    -54.26  30.0  1
 ULW  Var_24    H182  C18  N1   C19    42.33  30.0  3
 ULW  Var_25    H181  C18  N1   C19   158.74  30.0  3
 ULW  Var_26    H212  C21  C22  O5     63.83  30.0  1
 ULW  Var_27    H211  C21  C22  O5    -53.11  30.0  1
 ULW  Var_28    C16   C17  C18  N1   -178.13  30.0  2
 ULW  Var_29    H171  C17  C18  N1     60.26  30.0  2
 ULW  Var_30    H172  C17  C18  N1    -56.21  30.0  2
 ULW  Var_31    C1    C2   C3   C4    176.18   0.0  2
 ULW  Var_32    C1    C2   C3   C5     -2.24   0.0  2
 ULW  Var_33    C6    C5   C3   C4     94.52  30.0  2
 ULW  Var_34    C8    C7   C6   C5   -106.22  30.0  3
 ULW  Var_35    C2    C3   C5   C6    -86.99  30.0  3
 ULW  Var_36    C3    C5   C6   C7    -48.20  30.0  1
 ULW  Var_37    C11   C9   C8   C7    -96.11  30.0  3
 ULW  Var_38    C12   C11  C9   C8   -173.70  30.0  3
 ULW  Var_39    C11   C9   C8   C10    83.30  30.0  3
 ULW  Var_40    C9    C11  C12  C13   -96.75  30.0  2
 ULW  Var_41    C11   C12  C13  C15    58.49  30.0  3
 ULW  Var_42    C1    O2   C16  C17    -4.29  30.0  1
 ULW  Var_43    C18   C17  C16  O3      0.42  30.0  2
 ULW  Var_44    C1    O2   C16  O3    176.58  30.0  1
 ULW  Var_45    C18   C17  C16  O2   -178.66  30.0  2
 ULW  Var_46    C3    C2   C1   O2    146.45  30.0  3
 ULW  Var_47    C16   O2   C1   C2    -76.27  30.0  3
 ULW  Var_48    C14   C13  C12  C11  -177.49  30.0  3
 ULW  Var_49    H21   C2   C3   C4      0.13   0.0  2
 ULW  Var_50    H21   C2   C3   C5   -178.29   0.0  2
 ULW  Var_51    H51   C5   C3   C4    -26.14  30.0  2
 ULW  Var_52    H52   C5   C3   C4   -142.17  30.0  2
 ULW  Var_53    H7    C7   C6   C5     72.26  30.0  3
 ULW  Var_54    H42   C4   C3   C5   -175.29  30.0  3
 ULW  Var_55    H43   C4   C3   C5    -53.73  30.0  3
 ULW  Var_56    H41   C4   C3   C5     63.93  30.0  3
 ULW  Var_57    H51   C5   C6   C7     72.59  30.0  1
 ULW  Var_58    H52   C5   C6   C7   -172.96  30.0  1
 ULW  Var_59    H102  C10  C8   C7    127.05  30.0  3
 ULW  Var_60    H103  C10  C8   C7   -114.90  30.0  3
 ULW  Var_61    H101  C10  C8   C7      5.82  30.0  3
 ULW  Var_62    H92   C9   C8   C7     27.74  30.0  3
 ULW  Var_63    H91   C9   C8   C7    144.10  30.0  3
 ULW  Var_64    H61   C6   C7   C8    132.02  30.0  1
 ULW  Var_65    H62   C6   C7   C8     16.18  30.0  1
 ULW  Var_66    H111  C11  C9   C8    -51.84  30.0  3
 ULW  Var_67    H112  C11  C9   C8     62.71  30.0  3
 ULW  Var_68    H92   C9   C8   C10  -152.85  30.0  3
 ULW  Var_69    H91   C9   C8   C10   -36.50  30.0  3
 ULW  Var_70    H111  C11  C12  C13   141.84  30.0  2
 ULW  Var_71    H112  C11  C12  C13    26.38  30.0  2
 ULW  Var_72    H121  C12  C13  C15  -179.51  30.0  3
 ULW  Var_73    H3    C12  C13  C15   -65.47  30.0  3
 ULW  Var_74    H141  C14  C13  C15  -178.07  30.0  3
 ULW  Var_75    H142  C14  C13  C15   -57.70  30.0  3
 ULW  Var_76    H143  C14  C13  C15    62.07  30.0  3
 ULW  Var_77    H171  C17  C16  O3    122.55  30.0  2
 ULW  Var_78    H172  C17  C16  O3   -122.05  30.0  2
 ULW  Var_79    H171  C17  C16  O2    -56.53  30.0  2
 ULW  Var_80    H172  C17  C16  O2     58.87  30.0  2
 ULW  Var_81    H21   C2   C1   O2    -37.37  30.0  3
 ULW  Var_82    H61   C6   C5   C3     73.45  30.0  3
 ULW  Var_83    H62   C6   C5   C3   -172.41  30.0  3
 ULW  Var_84    H12   C1   C2   C3    -98.98  30.0  2
 ULW  Var_85    H11   C1   C2   C3     20.71  30.0  2
 ULW  Var_86    H42   C4   C3   C2      6.15  30.0  3
 ULW  Var_87    H43   C4   C3   C2    127.71  30.0  3
 ULW  Var_88    H41   C4   C3   C2   -114.63  30.0  3
 ULW  Var_89    H51   C5   C3   C2    152.35  30.0  2
 ULW  Var_90    H52   C5   C3   C2     36.33  30.0  2
 ULW  Var_91    H182  C18  C17  C16    61.54  30.0  3
 ULW  Var_92    H181  C18  C17  C16   -58.51  30.0  3
 ULW  Var_93    H12   C1   O2   C16   164.95  30.0  2
 ULW  Var_94    H11   C1   O2   C16    50.65  30.0  2
 ULW  Var_95    H102  C10  C8   C9    -52.38  30.0  3
 ULW  Var_96    H103  C10  C8   C9     65.68  30.0  3
 ULW  Var_97    H101  C10  C8   C9   -173.61  30.0  3
 ULW  Var_98    H121  C12  C11  C9    141.99  30.0  3
 ULW  Var_99    H3    C12  C11  C9     27.02  30.0  3
 ULW  Var_100   H1    C13  C12  C11   -60.33  30.0  3
 ULW  Var_101   H153  C15  C13  C12   178.48  30.0  3
 ULW  Var_102   H151  C15  C13  C12   -61.90  30.0  3
 ULW  Var_103   H152  C15  C13  C12    58.85  30.0  3
 ULW  Var_104   H141  C14  C13  C12    56.26  30.0  3
 ULW  Var_105   H142  C14  C13  C12   176.63  30.0  3
 ULW  Var_106   H143  C14  C13  C12   -63.59  30.0  3
 ULW  Var_107   H92   C9   C11  C12    61.89  30.0  1
 ULW  Var_108   H91   C9   C11  C12   -53.59  30.0  1
 ULW  Var_109   H153  C15  C13  C14    54.54  30.0  3
 ULW  Var_110   H151  C15  C13  C14   174.16  30.0  3
 ULW  Var_111   H152  C15  C13  C14   -65.09  30.0  3
 ULW  Var_112   H121  C12  C13  C14   -55.48  30.0  3
 ULW  Var_113   H3    C12  C13  C14    58.56  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
 ULW  plan-1  C4   0.020
 ULW  plan-1  C5   0.020
 ULW  plan-1  C1   0.020
 ULW  plan-1  C3   0.020
 ULW  plan-1  C2   0.020
 ULW  plan-1  H21  0.020
 ULW  plan-2  N1   0.020
 ULW  plan-2  C20  0.020
 ULW  plan-2  C19  0.020
 ULW  plan-2  O4   0.020
 ULW  plan-3  N1   0.020
 ULW  plan-3  C21  0.020
 ULW  plan-3  C22  0.020
 ULW  plan-3  C19  0.020
 ULW  plan-3  C18  0.020
 ULW  plan-3  O5   0.020
 ULW  plan-4  C6   0.020
 ULW  plan-4  C7   0.020
 ULW  plan-4  C8   0.020
 ULW  plan-4  C10  0.020
 ULW  plan-4  C9   0.020
 ULW  plan-4  H7   0.020
 ULW  plan-5  C17  0.020
 ULW  plan-5  O3   0.020
 ULW  plan-5  O2   0.020
 ULW  plan-5  C16  0.020

