# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 15:38:21 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4cnnn4C)=NC
#
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
 T1H  T1H  "2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide"
  ligand  62  32  .  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
;

data_comp_T1H
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
 T1H  C01   C  CH3   0  -0.537   7.9077  -4.7450  -11.3460
 T1H  C03   C  C     0   0.658   8.7250  -4.6673   -9.0016
 T1H  C05   C  CH3   0  -0.574   7.4963  -5.7354   -7.3243
 T1H  C07   C  CH1   0  -0.051  10.9326  -3.6701   -8.6095
 T1H  C08   C  CH2   0  -0.482  12.2133  -3.4801   -9.4333
 T1H  C09   C  CH2   0  -0.282  13.1705  -2.5466   -8.7152
 T1H  C12   C  C     0   0.534  13.1425   1.1040   -7.9809
 T1H  C15   C  CH2   0  -0.346  12.9527   3.3133   -6.9550
 T1H  C16   C  CR6   0   0.094  11.6271   3.8181   -7.4785
 T1H  C17   C  CR16  0  -0.301  10.4302   3.1700   -7.1188
 T1H  C18   C  CR16  0  -0.298   9.1927   3.6204   -7.5367
 T1H  C19   C  CR56  0   0.325   9.1772   4.7619   -8.3294
 T1H  C21   C  CR5   0   0.462   8.7477   6.5124   -9.5789
 T1H  C23   C  CR56  0   0.178  10.3541   5.4310   -8.6975
 T1H  C24   C  CR16  0  -0.393  11.5932   4.9493   -8.2730
 T1H  C25   C  CR5   0   0.317   7.9555   7.4716  -10.3123
 T1H  C26   C  CR15  0  -0.231   6.5995   7.5269  -10.5490
 T1H  C31   C  CH2   0  -0.321  11.1661  -1.1650   -8.5527
 T1H  C32   C  CH2   0  -0.462  10.6207  -2.3827   -7.8204
 T1H  N02   N  NH1   0  -0.678   7.7161  -4.8180   -9.9148
 T1H  N04   N  N     0  -0.510   8.6717  -5.0352   -7.7718
 T1H  N06   N  NH1   0  -0.674   9.8671  -4.0852   -9.4984
 T1H  N10   N  NT    0  -0.407  12.6259  -1.1951   -8.6728
 T1H  N14   N  NH1   0  -0.635  13.0521   1.8761   -6.8836
 T1H  N20   N  NR15  0  -0.725   8.1688   5.4782   -8.9118
 T1H  N22   N  N     0  -0.470  10.0514   6.5176   -9.4768
 T1H  N27   N  N     0  -0.290   6.3456   8.6178  -11.2876
 T1H  N28   N  N     0  -0.085   7.4543   9.2341  -11.5187
 T1H  N29   N  NR5   0  -0.336   8.4355   8.5654  -10.9433
 T1H  O13   O  O     0  -0.475  13.1438   1.5632   -9.1108
 T1H  H013  H  HCH3  0   0.256   6.9838  -5.0529  -11.8287
 T1H  H012  H  HCH3  0   0.233   8.1160  -3.7269  -11.6816
 T1H  H011  H  HCH3  0   0.231   8.7108  -5.3936  -11.7051
 T1H  H053  H  HCH3  0   0.227   7.6335  -6.0503   -6.2890
 T1H  H052  H  HCH3  0   0.204   6.5848  -5.1222   -7.3431
 T1H  H051  H  HCH3  0   0.199   7.2685  -6.6474   -7.8953
 T1H  H071  H  HCH1  0   0.242  11.0885  -4.4820   -7.8996
 T1H  H082  H  HCH2  0   0.250  12.6925  -4.4426   -9.6166
 T1H  H081  H  HCH2  0   0.229  11.9779  -3.0566  -10.4157
 T1H  H092  H  HCH2  0   0.195  13.3639  -2.9502   -7.7070
 T1H  H091  H  HCH2  0   0.236  14.1376  -2.5238   -9.2250
 T1H  H152  H  HCH2  0   0.256  13.7632   3.7143   -7.5672
 T1H  H151  H  HCH2  0   0.271  13.1127   3.6902   -5.9436
 T1H  H171  H  HCR6  0   0.247  10.4774   2.2826   -6.4997
 T1H  H181  H  HCR6  0   0.266   8.2831   3.1069   -7.2548
 T1H  H241  H  HCR6  0   0.251  12.5072   5.4536   -8.5645
 T1H  H261  H  HCR5  0   0.285   5.8219   6.8498  -10.2330
 T1H  H302  H  HCH3  0   0.275   9.7618   9.9732  -11.6286
 T1H  H303  H  HCH3  0   0.268  10.2073   9.2507  -10.0688
 T1H  H301  H  HCH3  0   0.268  10.4190   8.3242  -11.5620
 T1H  H311  H  HCH2  0   0.225  10.7138  -1.1056   -9.5492
 T1H  H312  H  HCH2  0   0.241  10.8654  -0.2495   -8.0378
 T1H  H321  H  HCH2  0   0.228  11.0733  -2.4379   -6.8261
 T1H  H322  H  HCH2  0   0.241   9.5453  -2.2887   -7.6614
 T1H  H021  H  HNH1  0   0.400   6.9472  -5.3937   -9.6179
 T1H  H061  H  HNH1  0   0.379   9.7425  -3.4825  -10.2981
 T1H  H141  H  HNH1  0   0.403  13.0080   1.4401   -5.9777
 T1H  H201  H  HNR5  0   0.428   7.1824   5.2796   -8.8404
 T1H  C11   C  CH2   0  -0.411  13.2977  -0.3839   -7.6957
 T1H  C30   C  CH3   0  -0.519   9.7944   9.0531  -11.0539
 T1H  H111  H  HCH2  0   0.222  12.9946  -0.6108   -6.6599
 T1H  H112  H  HCH2  0   0.273  14.3718  -0.5948   -7.7445

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
 T1H  C30  N29   single    1.448  0.020  1.448
 T1H  N28  N29   aromatic  1.319  0.020  1.319
 T1H  N28  N27   aromatic  1.289  0.020  1.289
 T1H  C01  N02   single    1.446  0.020  1.446
 T1H  N29  C25   aromatic  1.351  0.020  1.351
 T1H  N27  C26   aromatic  1.342  0.020  1.342
 T1H  C25  C26   aromatic  1.378  0.020  1.378
 T1H  C25  C21   single    1.444  0.020  1.444
 T1H  N02  C03   single    1.369  0.020  1.369
 T1H  N06  C03   single    1.375  0.020  1.375
 T1H  N06  C07   single    1.448  0.020  1.448
 T1H  C31  C32   single    1.522  0.020  1.522
 T1H  C31  N10   single    1.465  0.020  1.465
 T1H  N22  C21   aromatic  1.308  0.020  1.308
 T1H  N22  C23   aromatic  1.371  0.020  1.371
 T1H  C21  N20   aromatic  1.360  0.020  1.360
 T1H  C03  N04   double    1.285  0.020  1.285
 T1H  C32  C07   single    1.542  0.020  1.542
 T1H  O13  C12   double    1.220  0.020  1.220
 T1H  C08  C07   single    1.535  0.020  1.535
 T1H  C08  C09   single    1.518  0.020  1.518
 T1H  N10  C09   single    1.458  0.020  1.458
 T1H  N10  C11   single    1.437  0.020  1.437
 T1H  C23  C24   aromatic  1.396  0.020  1.396
 T1H  C23  C19   aromatic  1.403  0.020  1.403
 T1H  N20  C19   aromatic  1.367  0.020  1.367
 T1H  C24  C16   aromatic  1.383  0.020  1.383
 T1H  C12  C11   single    1.523  0.020  1.523
 T1H  C12  N14   single    1.345  0.020  1.345
 T1H  N04  C05   single    1.439  0.020  1.439
 T1H  C19  C18   aromatic  1.390  0.020  1.390
 T1H  C16  C15   single    1.512  0.020  1.512
 T1H  C16  C17   aromatic  1.408  0.020  1.408
 T1H  C15  N14   single    1.442  0.020  1.442
 T1H  C18  C17   aromatic  1.382  0.020  1.382
 T1H  C01  H013  single    0.970  0.020  1.090
 T1H  C01  H012  single    0.970  0.020  1.090
 T1H  C01  H011  single    0.970  0.020  1.090
 T1H  C05  H053  single    0.970  0.020  1.090
 T1H  C05  H052  single    0.970  0.020  1.090
 T1H  C05  H051  single    0.970  0.020  1.090
 T1H  C07  H071  single    0.970  0.020  1.090
 T1H  C08  H082  single    0.970  0.020  1.090
 T1H  C08  H081  single    0.970  0.020  1.090
 T1H  C09  H092  single    0.970  0.020  1.090
 T1H  C09  H091  single    0.970  0.020  1.090
 T1H  C11  H111  single    0.970  0.020  1.090
 T1H  C11  H112  single    0.970  0.020  1.090
 T1H  C15  H152  single    0.970  0.020  1.090
 T1H  C15  H151  single    0.970  0.020  1.090
 T1H  C17  H171  single    0.930  0.020  1.080
 T1H  C18  H181  single    0.930  0.020  1.080
 T1H  C24  H241  single    0.930  0.020  1.080
 T1H  C26  H261  single    0.930  0.020  1.080
 T1H  C30  H302  single    0.970  0.020  1.090
 T1H  C30  H303  single    0.970  0.020  1.090
 T1H  C30  H301  single    0.970  0.020  1.090
 T1H  C31  H311  single    0.970  0.020  1.090
 T1H  C31  H312  single    0.970  0.020  1.090
 T1H  C32  H321  single    0.970  0.020  1.090
 T1H  C32  H322  single    0.970  0.020  1.090
 T1H  N02  H021  single    0.890  0.020  1.040
 T1H  N06  H061  single    0.890  0.020  1.040
 T1H  N14  H141  single    0.860  0.020  1.020
 T1H  N20  H201  single    0.860  0.020  1.020

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
 T1H  H011  C01  H012  108.19  3.000
 T1H  H011  C01  H013  108.09  3.000
 T1H  H012  C01  H013  106.84  3.000
 T1H  H011  C01  N02   113.12  3.000
 T1H  H012  C01  N02   112.12  3.000
 T1H  H013  C01  N02   108.21  3.000
 T1H  N06   C03  N04   120.11  3.000
 T1H  N04   C03  N02   125.19  3.000
 T1H  N06   C03  N02   114.69  3.000
 T1H  H051  C05  H052  106.39  3.000
 T1H  H051  C05  H053  106.23  3.000
 T1H  H052  C05  H053  106.36  3.000
 T1H  H051  C05  N04   114.27  3.000
 T1H  H052  C05  N04   113.61  3.000
 T1H  H053  C05  N04   109.44  3.000
 T1H  H071  C07  N06   106.95  3.000
 T1H  H071  C07  C32   108.52  3.000
 T1H  N06   C07  C32   113.86  3.000
 T1H  H071  C07  C08   108.82  3.000
 T1H  C32   C07  C08   109.89  3.000
 T1H  N06   C07  C08   108.66  3.000
 T1H  H081  C08  H082  106.55  3.000
 T1H  H081  C08  C09   108.79  3.000
 T1H  H082  C08  C09   110.19  3.000
 T1H  H081  C08  C07   110.49  3.000
 T1H  H082  C08  C07   110.34  3.000
 T1H  C09   C08  C07   110.39  3.000
 T1H  H091  C09  H092  106.19  3.000
 T1H  H091  C09  N10   108.95  3.000
 T1H  H092  C09  N10   112.22  3.000
 T1H  H091  C09  C08   110.48  3.000
 T1H  H092  C09  C08   108.54  3.000
 T1H  N10   C09  C08   110.39  3.000
 T1H  O13   C12  N14   122.68  3.000
 T1H  N14   C12  C11   114.52  3.000
 T1H  O13   C12  C11   122.77  3.000
 T1H  H151  C15  H152  106.50  3.000
 T1H  H151  C15  N14   106.75  3.000
 T1H  H152  C15  N14   110.03  3.000
 T1H  H151  C15  C16   109.52  3.000
 T1H  H152  C15  C16   109.51  3.000
 T1H  N14   C15  C16   114.22  3.000
 T1H  C24   C16  C17   120.17  3.000
 T1H  C17   C16  C15   120.21  3.000
 T1H  C24   C16  C15   119.57  3.000
 T1H  H171  C17  C18   118.63  3.000
 T1H  H171  C17  C16   119.09  3.000
 T1H  C18   C17  C16   122.28  3.000
 T1H  H181  C18  C19   121.94  3.000
 T1H  H181  C18  C17   121.30  3.000
 T1H  C19   C18  C17   116.76  3.000
 T1H  N20   C19  C23   104.90  3.000
 T1H  N20   C19  C18   132.96  3.000
 T1H  C23   C19  C18   122.14  3.000
 T1H  N22   C21  N20   112.90  3.000
 T1H  N20   C21  C25   121.37  3.000
 T1H  N22   C21  C25   125.72  3.000
 T1H  N22   C23  C24   129.98  3.000
 T1H  C24   C23  C19   120.03  3.000
 T1H  N22   C23  C19   109.99  3.000
 T1H  H241  C24  C23   120.42  3.000
 T1H  H241  C24  C16   120.97  3.000
 T1H  C23   C24  C16   118.61  3.000
 T1H  N29   C25  C26   103.71  3.000
 T1H  C26   C25  C21   130.83  3.000
 T1H  N29   C25  C21   125.46  3.000
 T1H  H261  C26  N27   122.36  3.000
 T1H  H261  C26  C25   129.36  3.000
 T1H  N27   C26  C25   108.27  3.000
 T1H  H312  C31  H311  105.63  3.000
 T1H  H312  C31  N10   109.28  3.000
 T1H  H311  C31  N10   109.74  3.000
 T1H  H312  C31  C32   110.18  3.000
 T1H  H311  C31  C32   109.45  3.000
 T1H  N10   C31  C32   112.34  3.000
 T1H  H322  C32  H321  106.24  3.000
 T1H  H322  C32  C31   110.76  3.000
 T1H  H321  C32  C31   109.23  3.000
 T1H  H322  C32  C07   110.23  3.000
 T1H  H321  C32  C07   109.84  3.000
 T1H  C31   C32  C07   110.45  3.000
 T1H  H021  N02  C03   115.44  3.000
 T1H  H021  N02  C01   115.00  3.000
 T1H  C03   N02  C01   123.85  3.000
 T1H  C05   N04  C03   118.08  3.000
 T1H  H061  N06  C07   113.95  3.000
 T1H  H061  N06  C03   115.90  3.000
 T1H  C07   N06  C03   120.71  3.000
 T1H  C31   N10  C11   113.49  3.000
 T1H  C11   N10  C09   111.63  3.000
 T1H  C31   N10  C09   113.19  3.000
 T1H  H141  N14  C15   118.24  3.000
 T1H  H141  N14  C12   119.26  3.000
 T1H  C15   N14  C12   122.43  3.000
 T1H  H201  N20  C21   126.92  3.000
 T1H  H201  N20  C19   126.01  3.000
 T1H  C21   N20  C19   107.06  3.000
 T1H  C23   N22  C21   105.15  3.000
 T1H  N28   N27  C26   108.94  3.000
 T1H  N29   N28  N27   108.60  3.000
 T1H  N28   N29  C30   119.60  3.000
 T1H  N28   N29  C25   110.48  3.000
 T1H  C30   N29  C25   129.92  3.000
 T1H  H112  C11  H111  105.76  3.000
 T1H  H112  C11  N10   108.63  3.000
 T1H  H111  C11  N10   113.20  3.000
 T1H  H112  C11  C12   106.24  3.000
 T1H  H111  C11  C12   110.42  3.000
 T1H  N10   C11  C12   112.12  3.000
 T1H  H301  C30  H303  109.13  3.000
 T1H  H301  C30  H302  109.79  3.000
 T1H  H303  C30  H302  109.72  3.000
 T1H  H301  C30  N29   110.45  3.000
 T1H  H303  C30  N29   110.41  3.000
 T1H  H302  C30  N29   107.32  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
 T1H  CONST_01  N22   C23  C24  C16   180.00   0.0  0
 T1H  CONST_02  C19   C23  C24  C16     0.00   0.0  0
 T1H  CONST_03  C19   C18  C17  C16     0.00   0.0  0
 T1H  CONST_04  C23   C24  C16  C17     0.00   0.0  0
 T1H  CONST_05  C23   C19  C18  C17     0.00   0.0  0
 T1H  CONST_06  N20   C19  C18  C17   180.00   0.0  0
 T1H  CONST_07  N22   C23  C19  C18   180.00   0.0  0
 T1H  CONST_08  C24   C23  C19  C18     0.00   0.0  0
 T1H  CONST_09  C21   N20  C19  C18   180.00   0.0  0
 T1H  CONST_10  C24   C16  C17  C18     0.00   0.0  0
 T1H  CONST_11  C21   N22  C23  C19     0.00   0.0  0
 T1H  CONST_12  C25   C21  N20  C19   180.00   0.0  0
 T1H  CONST_13  N22   C21  N20  C19     0.00   0.0  0
 T1H  CONST_14  N28   N29  C25  C21   180.00   0.0  0
 T1H  CONST_15  N27   C26  C25  C21   180.00   0.0  0
 T1H  CONST_16  C24   C23  N22  C21   180.00   0.0  0
 T1H  CONST_17  C23   C19  N20  C21     0.00   0.0  0
 T1H  CONST_18  C25   C21  N22  C23   180.00   0.0  0
 T1H  CONST_19  N20   C21  N22  C23     0.00   0.0  0
 T1H  CONST_20  N20   C19  C23  C24   180.00   0.0  0
 T1H  CONST_21  N27   N28  N29  C25     0.00   0.0  0
 T1H  CONST_22  N28   N27  C26  C25     0.00   0.0  0
 T1H  CONST_23  N29   N28  N27  C26     0.00   0.0  0
 T1H  CONST_24  N28   N29  C25  C26     0.00   0.0  0
 T1H  CONST_25  N22   C21  C25  C26   180.00   0.0  0
 T1H  CONST_26  N20   C21  C25  C26     0.00   0.0  0
 T1H  CONST_27  N29   C25  C21  N20   180.00   0.0  0
 T1H  CONST_28  N22   C23  C19  N20     0.00   0.0  0
 T1H  CONST_29  N29   C25  C21  N22     0.00   0.0  0
 T1H  CONST_30  N29   C25  C26  N27     0.00   0.0  0
 T1H  CONST_31  C23   C24  C16  C15   180.00   0.0  0
 T1H  CONST_32  C18   C17  C16  C15   180.00   0.0  0
 T1H  CONST_33  C30   N29  C25  C21     0.00   0.0  0
 T1H  CONST_34  C30   N29  C25  C26   180.00   0.0  0
 T1H  CONST_35  N27   N28  N29  C30   180.00   0.0  0
 T1H  CONST_36  H181  C18  C17  C16   180.00   0.0  0
 T1H  CONST_37  H241  C24  C16  C17   180.00   0.0  0
 T1H  CONST_38  H201  N20  C19  C18     0.00   0.0  0
 T1H  CONST_39  H241  C24  C23  C19   180.00   0.0  0
 T1H  CONST_40  H171  C17  C18  C19   180.00   0.0  0
 T1H  CONST_41  H261  C26  C25  C21     0.00   0.0  0
 T1H  CONST_42  H201  N20  C19  C23   180.00   0.0  0
 T1H  CONST_43  H181  C18  C19  C23   180.00   0.0  0
 T1H  CONST_44  H171  C17  C16  C24   180.00   0.0  0
 T1H  CONST_45  H201  N20  C21  C25     0.00   0.0  0
 T1H  CONST_46  H181  C18  C19  N20     0.00   0.0  0
 T1H  CONST_47  H201  N20  C21  N22   180.00   0.0  0
 T1H  CONST_48  H241  C24  C23  N22     0.00   0.0  0
 T1H  CONST_49  H261  C26  N27  N28   180.00   0.0  0
 T1H  CONST_50  H261  C26  C25  N29   180.00   0.0  0
 T1H  CONST_51  N02   C03  N06  C07   180.00   0.0  0
 T1H  CONST_52  N04   C03  N06  C07     0.00   0.0  0
 T1H  CONST_53  C15   N14  C12  C11   180.00   0.0  0
 T1H  CONST_54  O13   C12  N14  C15     0.00   0.0  0
 T1H  CONST_57  N02   C03  N04  C05     0.00   0.0  0
 T1H  CONST_58  N06   C03  N04  C05   180.00   0.0  0
 T1H  CONST_59  H141  N14  C12  C11     0.00   0.0  0
 T1H  CONST_60  H141  N14  C12  O13   180.00   0.0  0
 T1H  CONST_62  H021  N02  C03  N04     0.00   0.0  0
 T1H  CONST_64  H021  N02  C03  N06   180.00   0.0  0
 T1H  Var_01    N10   C31  C32  C07   -63.00  30.0  1
 T1H  Var_02    N10   C09  C08  C07   -67.66  30.0  1
 T1H  Var_03    C31   N10  C09  C08    34.02  30.0  1
 T1H  Var_04    C32   C31  N10  C09    29.02  30.0  1
 T1H  Var_05    C11   N10  C09  C08   163.53  30.0  1
 T1H  Var_06    C32   C31  N10  C11   -99.54  30.0  1
 T1H  Var_07    H311  C31  C32  C07    59.16  30.0  1
 T1H  Var_08    H312  C31  C32  C07   174.90  30.0  1
 T1H  Var_09    H092  C09  C08  C07    55.72  30.0  1
 T1H  Var_10    H091  C09  C08  C07   171.77  30.0  1
 T1H  Var_11    H311  C31  N10  C09   -92.98  30.0  1
 T1H  Var_12    H312  C31  N10  C09   151.63  30.0  1
 T1H  Var_13    H092  C09  N10  C31   -87.20  30.0  1
 T1H  Var_14    H091  C09  N10  C31   155.51  30.0  1
 T1H  Var_15    H321  C32  C31  N10    57.90  30.0  1
 T1H  Var_16    H322  C32  C31  N10   174.58  30.0  1
 T1H  Var_17    H082  C08  C09  N10   170.21  30.0  1
 T1H  Var_18    H081  C08  C09  N10    53.74  30.0  1
 T1H  Var_19    C12   C11  N10  C09   158.21  30.0  3
 T1H  Var_20    C31   N10  C11  C12   -72.44  30.0  1
 T1H  Var_21    N14   C15  C16  C17    38.22  30.0  2
 T1H  Var_22    N14   C15  C16  C24  -144.13  30.0  2
 T1H  Var_23    H111  C11  N10  C09   -76.05  30.0  3
 T1H  Var_24    H112  C11  N10  C09    41.11  30.0  3
 T1H  Var_25    H311  C31  N10  C11   138.46  30.0  1
 T1H  Var_26    H312  C31  N10  C11    23.07  30.0  1
 T1H  Var_27    H092  C09  N10  C11    42.32  30.0  1
 T1H  Var_28    H091  C09  N10  C11   -74.98  30.0  1
 T1H  Var_29    H152  C15  C16  C17   162.13  30.0  2
 T1H  Var_30    H151  C15  C16  C17   -81.43  30.0  2
 T1H  Var_31    H152  C15  C16  C24   -20.23  30.0  2
 T1H  Var_32    H151  C15  C16  C24    96.21  30.0  2
 T1H  Var_33    H302  C30  N29  C25  -179.02  30.0  2
 T1H  Var_34    H303  C30  N29  C25   -59.47  30.0  2
 T1H  Var_35    H301  C30  N29  C25    61.33  30.0  2
 T1H  Var_36    H111  C11  N10  C31    53.31  30.0  3
 T1H  Var_37    H112  C11  N10  C31   170.46  30.0  3
 T1H  Var_38    H302  C30  N29  N28     0.95  30.0  2
 T1H  Var_39    H303  C30  N29  N28   120.50  30.0  2
 T1H  Var_40    H301  C30  N29  N28  -118.70  30.0  2
 T1H  Var_41    C16   C15  N14  C12    70.89  30.0  1
 T1H  Var_42    O13   C12  C11  N10   -37.16  30.0  1
 T1H  Var_43    N14   C12  C11  N10   145.12  30.0  1
 T1H  Var_44    H141  N14  C15  C16  -106.17  30.0  3
 T1H  Var_45    H013  C01  N02  C03   171.22  30.0  3
 T1H  Var_46    H012  C01  N02  C03   -71.20  30.0  3
 T1H  Var_47    H011  C01  N02  C03    51.48  30.0  3
 T1H  Var_48    H053  C05  N04  C03   175.42  30.0  3
 T1H  Var_49    H052  C05  N04  C03   -65.88  30.0  3
 T1H  Var_50    H051  C05  N04  C03    56.46  30.0  3
 T1H  Var_51    H152  C15  N14  C12   -52.73  30.0  1
 T1H  Var_52    H151  C15  N14  C12  -167.90  30.0  1
 T1H  Var_53    H111  C11  C12  N14    17.87  30.0  3
 T1H  Var_54    H112  C11  C12  N14   -96.36  30.0  3
 T1H  Var_55    H111  C11  C12  O13  -164.40  30.0  3
 T1H  Var_56    H112  C11  C12  O13    81.37  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
 T1H  chir_01  C07  N06  C32  C08  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
 T1H  plan-1  C21   0.020
 T1H  plan-1  C25   0.020
 T1H  plan-1  C26   0.020
 T1H  plan-1  N27   0.020
 T1H  plan-1  N28   0.020
 T1H  plan-1  N29   0.020
 T1H  plan-1  H261  0.020
 T1H  plan-1  C30   0.020
 T1H  plan-2  C15   0.020
 T1H  plan-2  C16   0.020
 T1H  plan-2  C17   0.020
 T1H  plan-2  C18   0.020
 T1H  plan-2  C19   0.020
 T1H  plan-2  C21   0.020
 T1H  plan-2  C23   0.020
 T1H  plan-2  C24   0.020
 T1H  plan-2  C25   0.020
 T1H  plan-2  N20   0.020
 T1H  plan-2  N22   0.020
 T1H  plan-2  H171  0.020
 T1H  plan-2  H181  0.020
 T1H  plan-2  H241  0.020
 T1H  plan-2  H201  0.020
 T1H  plan-3  C12   0.020
 T1H  plan-3  C15   0.020
 T1H  plan-3  N14   0.020
 T1H  plan-3  O13   0.020
 T1H  plan-3  H141  0.020
 T1H  plan-3  C11   0.020
 T1H  plan-4  C01   0.020
 T1H  plan-4  C03   0.020
 T1H  plan-4  C05   0.020
 T1H  plan-4  C07   0.020
 T1H  plan-4  N02   0.020
 T1H  plan-4  N04   0.020
 T1H  plan-4  N06   0.020
 T1H  plan-4  H021  0.020
 T1H  plan-4  H061  0.020

