# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 21:33:31 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 8-[4-(1-ethyl-1,2,3-triazol-4-yl)butyl]-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1cc(CCCCC2=C3C(=CC(=[N+]3[B-](F)(F)n4c(C)cc(C)c24)C)C)nn1
#
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
 UUE  UUE  "8-[4-(1-ethyl-1,2,3-triazol-4-yl)butyl]-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene"
  ligand  57  29  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UUE
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
 UUE  C1   C  CH3    0  -0.791  30.1339  -38.6490  31.3786
 UUE  C2   C  CR5    0   0.045  31.2865  -37.7529  31.0670
 UUE  C3   C  CR15   0  -0.402  31.6242  -37.3708  29.7796
 UUE  C4   C  CR5    0   0.346  32.7478  -36.5423  29.8433
 UUE  C5   C  CH3    0  -0.754  33.4480  -35.9127  28.6941
 UUE  N1   N  NR5    1  -0.589  33.1100  -36.4018  31.1238
 UUE  C6   C  CR5    0   0.316  32.2378  -37.1312  31.9230
 UUE  C7   C  C      0   0.018  32.3908  -37.1540  33.3138
 UUE  C8   C  CH2    0  -0.600  31.4046  -37.9015  34.1555
 UUE  C9   C  CH2    0  -0.438  30.1916  -37.0351  34.5102
 UUE  C10  C  CH2    0  -0.436  29.2134  -37.7847  35.4036
 UUE  C11  C  CH2    0  -0.516  27.9159  -37.0118  35.6483
 UUE  C12  C  CR5    0   0.151  27.1046  -36.8521  34.4078
 UUE  C13  C  CR15   0  -0.079  26.4517  -37.8118  33.6723
 UUE  N2   N  NR5    0  -0.241  25.9090  -37.1356  32.6464
 UUE  C14  C  CH2    0  -0.306  25.1725  -37.6646  31.5121
 UUE  C15  C  CH3    0  -0.661  26.0980  -38.1499  30.4106
 UUE  N3   N  N      0  -0.113  26.2025  -35.8524  32.7215
 UUE  N4   N  N      0  -0.319  26.9197  -35.6702  33.7802
 UUE  C21  C  CR5    0   0.312  33.4307  -36.4463  33.9258
 UUE  C22  C  CR5    0   0.045  33.8032  -36.3058  35.2913
 UUE  C23  C  CH3    0  -0.789  33.1886  -36.8661  36.5295
 UUE  C24  C  CR15   0  -0.401  34.9267  -35.4970  35.3004
 UUE  C25  C  CR5    0   0.345  35.2340  -35.1511  33.9816
 UUE  C26  C  CH3    0  -0.754  36.3696  -34.3063  33.5297
 UUE  N5   N  NR5    0  -0.586  34.3360  -35.7160  33.1669
 UUE  B1   B  B     -1   0.703  34.2835  -35.5456  31.6384
 UUE  F1   F  F      0  -0.371  35.4840  -35.9732  31.0696
 UUE  F2   F  F      0  -0.371  34.0751  -34.2011  31.3178
 UUE  H3   H  HCH3   0   0.257  30.4551  -39.5990  31.8092
 UUE  H1   H  HCH3   0   0.257  29.4248  -38.1998  32.0747
 UUE  H2   H  HCH3   0   0.267  29.5902  -38.8769  30.4628
 UUE  H4   H  HCR5   0   0.258  31.1135  -37.6587  28.8731
 UUE  H6   H  HCH3   0   0.262  34.4641  -36.2931  28.5862
 UUE  H7   H  HCH3   0   0.264  32.9097  -36.1288  27.7739
 UUE  H5   H  HCH3   0   0.262  33.5149  -34.8307  28.8026
 UUE  H8   H  HCH2   0   0.280  31.0716  -38.7970  33.6356
 UUE  H9   H  HCH2   0   0.283  31.8791  -38.2580  35.0658
 UUE  H10  H  HCH2   0   0.242  30.5202  -36.1207  35.0124
 UUE  H11  H  HCH2   0   0.246  29.6961  -36.7101  33.5913
 UUE  H12  H  HCH2   0   0.228  28.9750  -38.7552  34.9578
 UUE  H13  H  HCH2   0   0.237  29.6915  -37.9963  36.3639
 UUE  H15  H  HCH2   0   0.245  28.1428  -36.0228  36.0532
 UUE  H14  H  HCH2   0   0.255  27.3275  -37.5315  36.4077
 UUE  H16  H  HCR5   0   0.301  26.3337  -38.8748  33.8011
 UUE  H18  H  HCH2   0   0.272  24.5204  -36.8695  31.1556
 UUE  H17  H  HCH2   0   0.268  24.5404  -38.4727  31.8764
 UUE  H21  H  HCH3   0   0.245  25.5071  -38.5273  29.5769
 UUE  H19  H  HCH3   0   0.238  26.7272  -37.3403  30.0422
 UUE  H22  H  HCH3   0   0.240  26.7411  -38.9573  30.7604
 UUE  H30  H  HCH3   0   0.257  33.2718  -37.9534  36.5748
 UUE  H28  H  HCH3   0   0.267  33.7013  -36.4670  37.4034
 UUE  H29  H  HCH3   0   0.258  32.1323  -36.6151  36.6273
 UUE  H31  H  HCR5   0   0.258  35.4792  -35.1794  36.1716
 UUE  H32  H  HCH3   0   0.262  36.0334  -33.4521  32.9424
 UUE  H33  H  HCH3   0   0.264  36.9134  -33.9307  34.3935
 UUE  H34  H  HCH3   0   0.263  37.0678  -34.8714  32.9120

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
 UUE  C5   C4   single    1.486  0.020  1.486
 UUE  C3   C4   single    1.398  0.020  1.398
 UUE  C3   C2   double    1.385  0.020  1.385
 UUE  C4   N1   double    1.338  0.020  1.338
 UUE  C15  C14  single    1.518  0.020  1.518
 UUE  C2   C1   single    1.493  0.020  1.493
 UUE  C2   C6   single    1.423  0.020  1.423
 UUE  F1   B1   single    1.396  0.020  1.396
 UUE  N1   B1   single    1.541  0.020  1.541
 UUE  N1   C6   single    1.390  0.020  1.390
 UUE  F2   B1   single    1.398  0.020  1.398
 UUE  B1   N5   single    1.539  0.020  1.539
 UUE  C14  N2   single    1.452  0.020  1.452
 UUE  C6   C7   double    1.399  0.020  1.399
 UUE  N3   N2   aromatic  1.319  0.020  1.319
 UUE  N3   N4   aromatic  1.292  0.020  1.292
 UUE  N2   C13  aromatic  1.343  0.020  1.343
 UUE  N5   C21  aromatic  1.389  0.020  1.389
 UUE  N5   C25  aromatic  1.338  0.020  1.338
 UUE  N4   C12  aromatic  1.351  0.020  1.351
 UUE  C7   C21  single    1.399  0.020  1.399
 UUE  C7   C8   single    1.497  0.020  1.497
 UUE  C26  C25  single    1.486  0.020  1.486
 UUE  C13  C12  aromatic  1.374  0.020  1.374
 UUE  C21  C22  aromatic  1.422  0.020  1.422
 UUE  C25  C24  aromatic  1.398  0.020  1.398
 UUE  C8   C9   single    1.532  0.020  1.532
 UUE  C12  C11  single    1.491  0.020  1.491
 UUE  C9   C10  single    1.522  0.020  1.522
 UUE  C10  C11  single    1.530  0.020  1.530
 UUE  C22  C24  aromatic  1.384  0.020  1.384
 UUE  C22  C23  single    1.492  0.020  1.492
 UUE  C1   H3   single    0.970  0.020  1.090
 UUE  C1   H1   single    0.970  0.020  1.090
 UUE  C1   H2   single    0.970  0.020  1.090
 UUE  C3   H4   single    0.930  0.020  1.080
 UUE  C5   H6   single    0.970  0.020  1.090
 UUE  C5   H7   single    0.970  0.020  1.090
 UUE  C5   H5   single    0.970  0.020  1.090
 UUE  C8   H8   single    0.970  0.020  1.090
 UUE  C8   H9   single    0.970  0.020  1.090
 UUE  C9   H10  single    0.970  0.020  1.090
 UUE  C9   H11  single    0.970  0.020  1.090
 UUE  C10  H12  single    0.970  0.020  1.090
 UUE  C10  H13  single    0.970  0.020  1.090
 UUE  C11  H15  single    0.970  0.020  1.090
 UUE  C11  H14  single    0.970  0.020  1.090
 UUE  C13  H16  single    0.930  0.020  1.080
 UUE  C14  H18  single    0.970  0.020  1.090
 UUE  C14  H17  single    0.970  0.020  1.090
 UUE  C15  H21  single    0.970  0.020  1.090
 UUE  C15  H19  single    0.970  0.020  1.090
 UUE  C15  H22  single    0.970  0.020  1.090
 UUE  C23  H30  single    0.970  0.020  1.090
 UUE  C23  H28  single    0.970  0.020  1.090
 UUE  C23  H29  single    0.970  0.020  1.090
 UUE  C24  H31  single    0.930  0.020  1.080
 UUE  C26  H32  single    0.970  0.020  1.090
 UUE  C26  H33  single    0.970  0.020  1.090
 UUE  C26  H34  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
 UUE  H2   C1   H1   107.35  3.000
 UUE  H2   C1   H3   107.25  3.000
 UUE  H1   C1   H3   107.35  3.000
 UUE  H2   C1   C2   109.60  3.000
 UUE  H1   C1   C2   112.83  3.000
 UUE  H3   C1   C2   112.19  3.000
 UUE  C6   C2   C3   106.01  3.000
 UUE  C6   C2   C1   130.76  3.000
 UUE  C3   C2   C1   123.23  3.000
 UUE  H4   C3   C4   125.22  3.000
 UUE  H4   C3   C2   126.28  3.000
 UUE  C4   C3   C2   108.50  3.000
 UUE  N1   C4   C5   124.62  3.000
 UUE  N1   C4   C3   108.88  3.000
 UUE  C5   C4   C3   126.51  3.000
 UUE  H5   C5   H7   108.17  3.000
 UUE  H5   C5   H6   107.40  3.000
 UUE  H7   C5   H6   107.95  3.000
 UUE  H5   C5   C4   111.89  3.000
 UUE  H7   C5   C4   109.70  3.000
 UUE  H6   C5   C4   111.59  3.000
 UUE  B1   N1   C6   125.27  3.000
 UUE  C6   N1   C4   108.98  3.000
 UUE  B1   N1   C4   125.73  3.000
 UUE  C7   C6   N1   120.76  3.000
 UUE  C7   C6   C2   131.60  3.000
 UUE  N1   C6   C2   107.64  3.000
 UUE  C21  C7   C8   119.77  3.000
 UUE  C8   C7   C6   119.67  3.000
 UUE  C21  C7   C6   120.52  3.000
 UUE  H9   C8   H8   105.30  3.000
 UUE  H9   C8   C9   109.71  3.000
 UUE  H8   C8   C9   109.50  3.000
 UUE  H9   C8   C7   110.32  3.000
 UUE  H8   C8   C7   110.13  3.000
 UUE  C9   C8   C7   111.68  3.000
 UUE  H11  C9   H10  105.87  3.000
 UUE  H11  C9   C10  110.39  3.000
 UUE  H10  C9   C10  109.58  3.000
 UUE  H11  C9   C8   109.41  3.000
 UUE  H10  C9   C8   109.95  3.000
 UUE  C10  C9   C8   111.48  3.000
 UUE  H13  C10  H12  106.34  3.000
 UUE  H13  C10  C11  109.16  3.000
 UUE  H12  C10  C11  109.17  3.000
 UUE  H13  C10  C9   109.26  3.000
 UUE  H12  C10  C9   109.73  3.000
 UUE  C11  C10  C9   112.96  3.000
 UUE  H14  C11  H15  106.56  3.000
 UUE  H14  C11  C12  109.65  3.000
 UUE  H15  C11  C12  108.93  3.000
 UUE  H14  C11  C10  109.13  3.000
 UUE  H15  C11  C10  109.90  3.000
 UUE  C12  C11  C10  112.49  3.000
 UUE  N4   C12  C13  107.30  3.000
 UUE  C13  C12  C11  128.99  3.000
 UUE  N4   C12  C11  123.69  3.000
 UUE  H16  C13  N2   122.95  3.000
 UUE  H16  C13  C12  132.62  3.000
 UUE  N2   C13  C12  104.43  3.000
 UUE  N3   N2   C14  120.79  3.000
 UUE  N3   N2   C13  110.88  3.000
 UUE  C14  N2   C13  128.18  3.000
 UUE  H17  C14  H18  107.70  3.000
 UUE  H17  C14  C15  111.06  3.000
 UUE  H18  C14  C15  111.17  3.000
 UUE  H17  C14  N2   107.66  3.000
 UUE  H18  C14  N2   107.08  3.000
 UUE  C15  C14  N2   111.96  3.000
 UUE  H22  C15  H19  108.56  3.000
 UUE  H22  C15  H21  108.00  3.000
 UUE  H19  C15  H21  108.18  3.000
 UUE  H22  C15  C14  111.33  3.000
 UUE  H19  C15  C14  111.09  3.000
 UUE  H21  C15  C14  109.59  3.000
 UUE  N4   N3   N2   107.91  3.000
 UUE  N3   N4   C12  109.47  3.000
 UUE  N5   C21  C22  107.58  3.000
 UUE  C22  C21  C7   131.66  3.000
 UUE  N5   C21  C7   120.77  3.000
 UUE  C24  C22  C23  123.26  3.000
 UUE  C23  C22  C21  130.69  3.000
 UUE  C24  C22  C21  106.05  3.000
 UUE  H29  C23  H28  107.45  3.000
 UUE  H29  C23  H30  107.43  3.000
 UUE  H28  C23  H30  107.21  3.000
 UUE  H29  C23  C22  112.78  3.000
 UUE  H28  C23  C22  109.54  3.000
 UUE  H30  C23  C22  112.17  3.000
 UUE  H31  C24  C25  125.18  3.000
 UUE  H31  C24  C22  126.34  3.000
 UUE  C25  C24  C22  108.48  3.000
 UUE  N5   C25  C26  124.61  3.000
 UUE  C26  C25  C24  126.57  3.000
 UUE  N5   C25  C24  108.82  3.000
 UUE  H34  C26  H33  107.99  3.000
 UUE  H34  C26  H32  107.37  3.000
 UUE  H33  C26  H32  108.16  3.000
 UUE  H34  C26  C25  111.53  3.000
 UUE  H33  C26  C25  109.69  3.000
 UUE  H32  C26  C25  111.95  3.000
 UUE  B1   N5   C25  125.53  3.000
 UUE  C25  N5   C21  109.08  3.000
 UUE  B1   N5   C21  125.36  3.000
 UUE  F2   B1   F1   109.24  3.000
 UUE  F2   B1   N5   109.84  3.000
 UUE  F1   B1   N5   109.97  3.000
 UUE  N5   B1   N1   107.23  3.000
 UUE  F2   B1   N1   110.14  3.000
 UUE  F1   B1   N1   110.41  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
 UUE  CONST_01  N2   N3   N4   C12     0.00   0.0  0
 UUE  CONST_02  N3   N2   C13  C12     0.00   0.0  0
 UUE  CONST_03  N4   N3   N2   C13     0.00   0.0  0
 UUE  CONST_04  N3   N4   C12  C13     0.00   0.0  0
 UUE  CONST_05  N4   C12  C13  N2      0.00   0.0  0
 UUE  CONST_06  C24  C25  N5   C21     0.00   0.0  0
 UUE  CONST_07  C25  C24  C22  C21     0.00   0.0  0
 UUE  CONST_08  C25  N5   C21  C22     0.00   0.0  0
 UUE  CONST_09  N5   C25  C24  C22     0.00   0.0  0
 UUE  CONST_10  N5   C21  C22  C24     0.00   0.0  0
 UUE  CONST_11  C23  C22  C21  C7      0.00   0.0  0
 UUE  CONST_12  N3   N4   C12  C11   180.00   0.0  0
 UUE  CONST_13  N2   C13  C12  C11   180.00   0.0  0
 UUE  CONST_14  C14  N2   C13  C12   180.00   0.0  0
 UUE  CONST_15  N4   N3   N2   C14   180.00   0.0  0
 UUE  CONST_16  C26  C25  N5   C21   180.00   0.0  0
 UUE  CONST_17  C26  C25  C24  C22   180.00   0.0  0
 UUE  CONST_18  N5   C21  C22  C23   180.00   0.0  0
 UUE  CONST_19  C25  C24  C22  C23   180.00   0.0  0
 UUE  CONST_20  B1   N5   C25  C26     0.00   0.0  0
 UUE  CONST_21  H16  C13  N2   N3    180.00   0.0  0
 UUE  CONST_22  H16  C13  C12  N4    180.00   0.0  0
 UUE  CONST_23  H31  C24  C22  C21   180.00   0.0  0
 UUE  CONST_24  H31  C24  C25  N5    180.00   0.0  0
 UUE  Var_01    C21  C7   C6   C2    179.86   0.0  0
 UUE  Var_02    B1   N1   C4   C3   -178.68   0.0  0
 UUE  Var_03    C6   N1   C4   C3      0.04   0.0  0
 UUE  Var_04    C21  C7   C6   N1     -0.30   0.0  0
 UUE  Var_05    N1   C4   C3   C2     -0.07  30.0  1
 UUE  Var_06    C4   N1   C6   C2      0.01  30.0  1
 UUE  Var_07    B1   N1   C6   C2    178.73  30.0  1
 UUE  Var_08    N1   C6   C2   C3     -0.05  30.0  1
 UUE  Var_09    C7   C6   C2   C3    179.81  30.0  1
 UUE  Var_10    C6   C2   C3   C4      0.07  30.0  1
 UUE  Var_11    N5   B1   N1   C4   -178.69  30.0  1
 UUE  Var_12    C7   C6   N1   C4   -179.87  30.0  1
 UUE  Var_13    C21  N5   B1   N1     -3.57  30.0  1
 UUE  Var_14    C25  N5   B1   N1    178.69  30.0  1
 UUE  Var_15    N5   B1   N1   C6      2.79  30.0  1
 UUE  Var_16    N5   C21  C7   C6     -0.46  30.0  1
 UUE  Var_17    C22  C21  C7   C6   -179.96  30.0  1
 UUE  Var_18    B1   N1   C6   C7     -1.15  30.0  1
 UUE  Var_19    C8   C7   C6   C2     -2.35   0.0  0
 UUE  Var_20    B1   N1   C4   C5      1.54   0.0  0
 UUE  Var_21    C6   N1   C4   C5   -179.74   0.0  0
 UUE  Var_22    C8   C7   C6   N1    177.50   0.0  0
 UUE  Var_23    C4   C3   C2   C1   -179.71  30.0  1
 UUE  Var_24    N1   C6   C2   C1    179.71  30.0  1
 UUE  Var_25    C7   C6   C2   C1     -0.43  30.0  1
 UUE  Var_26    C5   C4   C3   C2    179.70  30.0  1
 UUE  Var_27    F1   B1   N1   C4    -58.90  30.0  1
 UUE  Var_28    F2   B1   N1   C4     61.82  30.0  1
 UUE  Var_29    F1   B1   N1   C6    122.59  30.0  1
 UUE  Var_30    F2   B1   N1   C6   -116.69  30.0  1
 UUE  Var_31    N5   C21  C7   C8   -178.25  30.0  1
 UUE  Var_32    C22  C21  C7   C8      2.25  30.0  1
 UUE  Var_33    F1   B1   N5   C21  -123.64  30.0  1
 UUE  Var_34    F2   B1   N5   C21   116.10  30.0  1
 UUE  Var_35    F1   B1   N5   C25    58.62  30.0  1
 UUE  Var_36    F2   B1   N5   C25   -61.63  30.0  1
 UUE  Var_37    H4   C3   C4   N1    179.97  30.0  1
 UUE  Var_38    H4   C3   C2   C6   -179.97  30.0  1
 UUE  Var_39    C9   C8   C7   C6    -86.55  30.0  3
 UUE  Var_40    C21  C7   C8   C9     91.26  30.0  2
 UUE  Var_41    N4   C12  C11  C10  -110.68  30.0  1
 UUE  Var_42    C13  C12  C11  C10    67.38  30.0  1
 UUE  Var_43    C15  C14  N2   C13   -83.36  30.0  2
 UUE  Var_44    N3   N2   C14  C15    91.82  30.0  2
 UUE  Var_45    H4   C3   C2   C1      0.24  30.0  1
 UUE  Var_46    H6   C5   C4   C3   -115.28  30.0  3
 UUE  Var_47    H7   C5   C4   C3      4.30  30.0  3
 UUE  Var_48    H5   C5   C4   C3    124.36  30.0  3
 UUE  Var_49    H3   C1   C2   C3    115.08  30.0  3
 UUE  Var_50    H1   C1   C2   C3   -123.51  30.0  3
 UUE  Var_51    H2   C1   C2   C3     -3.95  30.0  3
 UUE  Var_52    H4   C3   C4   C5     -0.26  30.0  1
 UUE  Var_53    H6   C5   C4   N1     64.46  30.0  3
 UUE  Var_54    H7   C5   C4   N1   -175.96  30.0  3
 UUE  Var_55    H5   C5   C4   N1    -55.91  30.0  3
 UUE  Var_56    H3   C1   C2   C6    -64.65  30.0  3
 UUE  Var_57    H1   C1   C2   C6     56.76  30.0  3
 UUE  Var_58    H2   C1   C2   C6    176.33  30.0  3
 UUE  Var_59    H8   C8   C7   C6     35.34  30.0  3
 UUE  Var_60    H9   C8   C7   C6    151.16  30.0  3
 UUE  Var_61    H18  C14  N2   C13   154.56  30.0  2
 UUE  Var_62    H17  C14  N2   C13    38.99  30.0  2
 UUE  Var_63    H15  C11  C12  C13  -170.50  30.0  2
 UUE  Var_64    H14  C11  C12  C13   -54.24  30.0  2
 UUE  Var_65    H18  C14  N2   N3    -30.27  30.0  2
 UUE  Var_66    H17  C14  N2   N3   -145.83  30.0  2
 UUE  Var_67    H15  C11  C12  N4     11.43  30.0  2
 UUE  Var_68    H14  C11  C12  N4    127.69  30.0  2
 UUE  Var_69    H8   C8   C7   C21  -146.85  30.0  3
 UUE  Var_70    H9   C8   C7   C21   -31.03  30.0  3
 UUE  Var_71    H30  C23  C22  C21    66.09  30.0  2
 UUE  Var_72    H28  C23  C22  C21  -174.98  30.0  2
 UUE  Var_73    H29  C23  C22  C21   -55.37  30.0  2
 UUE  Var_74    H32  C26  C25  C24  -123.58  30.0  2
 UUE  Var_75    H33  C26  C25  C24    -3.51  30.0  2
 UUE  Var_76    H34  C26  C25  C24   116.09  30.0  2
 UUE  Var_77    H30  C23  C22  C24  -113.83  30.0  2
 UUE  Var_78    H28  C23  C22  C24     5.09  30.0  2
 UUE  Var_79    H29  C23  C22  C24   124.70  30.0  2
 UUE  Var_80    H32  C26  C25  N5     56.92  30.0  2
 UUE  Var_81    H33  C26  C25  N5    176.99  30.0  2
 UUE  Var_82    H34  C26  C25  N5    -63.42  30.0  2
 UUE  Var_83    C10  C9   C8   C7   -178.14  30.0  3
 UUE  Var_84    C12  C11  C10  C9     66.40  30.0  3
 UUE  Var_85    H10  C9   C8   C7    -56.40  30.0  3
 UUE  Var_86    H11  C9   C8   C7     59.47  30.0  3
 UUE  Var_87    H12  C10  C11  C12   -55.98  30.0  1
 UUE  Var_88    H13  C10  C11  C12  -171.84  30.0  1
 UUE  Var_89    H21  C15  C14  N2   -179.38  30.0  3
 UUE  Var_90    H19  C15  C14  N2    -59.90  30.0  3
 UUE  Var_91    H22  C15  C14  N2     61.21  30.0  3
 UUE  Var_92    C11  C10  C9   C8   -173.42  30.0  3
 UUE  Var_93    H12  C10  C9   C8    -51.36  30.0  3
 UUE  Var_94    H13  C10  C9   C8     64.87  30.0  3
 UUE  Var_95    H15  C11  C10  C9    -55.17  30.0  3
 UUE  Var_96    H14  C11  C10  C9   -171.68  30.0  3
 UUE  Var_97    H8   C8   C9   C10    59.60  30.0  2
 UUE  Var_98    H9   C8   C9   C10   -55.50  30.0  2
 UUE  Var_99    H10  C9   C10  C11    64.62  30.0  1
 UUE  Var_100   H11  C9   C10  C11   -51.60  30.0  1

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
 UUE  plan-1  C11  0.020
 UUE  plan-1  C12  0.020
 UUE  plan-1  C13  0.020
 UUE  plan-1  N2   0.020
 UUE  plan-1  C14  0.020
 UUE  plan-1  N3   0.020
 UUE  plan-1  N4   0.020
 UUE  plan-1  H16  0.020
 UUE  plan-2  C7   0.020
 UUE  plan-2  C21  0.020
 UUE  plan-2  C22  0.020
 UUE  plan-2  C23  0.020
 UUE  plan-2  C24  0.020
 UUE  plan-2  C25  0.020
 UUE  plan-2  C26  0.020
 UUE  plan-2  N5   0.020
 UUE  plan-2  B1   0.020
 UUE  plan-2  H31  0.020
 UUE  plan-3  C3   0.020
 UUE  plan-3  C4   0.020
 UUE  plan-3  C5   0.020
 UUE  plan-3  N1   0.020
 UUE  plan-3  C6   0.020
 UUE  plan-3  B1   0.020
 UUE  plan-4  C2   0.020
 UUE  plan-4  N1   0.020
 UUE  plan-4  C6   0.020
 UUE  plan-4  C7   0.020
 UUE  plan-4  C8   0.020
 UUE  plan-4  C21  0.020

