# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 06:50:06 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(Nc1ccc(cc1)N2CCC[C@H]2C(=O)NCc3ccc4[nH]c(nc4c3)c5cnnn5C)=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
 T3H  T3H  "(2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide"
  ligand  66  36  .  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_T3H
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
 T3H  C12   C  CH2   0  -0.263  15.4559  -1.6139   -5.5363
 T3H  C13   C  CH2   0  -0.482  16.6739  -0.6912   -5.5242
 T3H  C14   C  CH2   0  -0.454  16.1340   0.6297   -4.9852
 T3H  C15   C  CH1   0  -0.246  14.6993   0.6738   -5.5215
 T3H  C19   C  CH2   0  -0.390  14.1415   3.3481   -8.1778
 T3H  C23   C  CR56  0   0.327   9.9815   3.6381   -9.0823
 T3H  C25   C  CR5   0   0.461   8.6990   5.4157   -9.1489
 T3H  C16   C  C     0   0.569  14.6501   1.2865   -6.9255
 T3H  C20   C  CR6   0   0.108  12.6782   3.4867   -8.5207
 T3H  C01   C  CH3   0  -0.577   9.4211  -4.2149  -10.0536
 T3H  C03   C  C     0   0.623   8.8449  -3.0743   -8.1011
 T3H  C05   C  CH3   0  -0.533   6.5247  -3.2551   -7.2167
 T3H  C07   C  CR6   0   0.312  10.4481  -1.9769   -6.6105
 T3H  C08   C  CR16  0  -0.262  11.4696  -2.8950   -6.3850
 T3H  C09   C  CR16  0  -0.370  12.7432  -2.4811   -6.0368
 T3H  C10   C  CR6   0   0.390  13.0531  -1.1185   -5.8833
 T3H  C21   C  CR16  0  -0.301  11.9273   2.3309   -8.8220
 T3H  C22   C  CR16  0  -0.296  10.5772   2.3808   -9.1022
 T3H  C26   C  CR5   0   0.317   7.4902   6.1900   -9.3044
 T3H  C27   C  CR15  0  -0.232   6.1784   5.7954   -9.4478
 T3H  C33   C  CR56  0   0.175  10.7057   4.8048   -8.7964
 T3H  C34   C  CR16  0  -0.394  12.0701   4.7280   -8.5079
 T3H  C35   C  CR16  0  -0.349  12.0086  -0.2023   -6.0772
 T3H  C36   C  CR16  0  -0.303  10.7426  -0.6292   -6.4470
 T3H  N02   N  N     0  -0.486   9.7768  -3.4173   -8.9084
 T3H  N04   N  NH1   0  -0.676   7.5127  -3.3229   -8.2697
 T3H  N11   N  NT    0  -0.512  14.3171  -0.7118   -5.5426
 T3H  N18   N  NH1   0  -0.621  14.3406   2.5934   -6.9581
 T3H  N24   N  NR15  0  -0.722   8.7020   4.0641   -9.3028
 T3H  N28   N  N     0  -0.290   5.4170   6.8957   -9.5496
 T3H  N29   N  N     0  -0.085   6.1746   7.9369   -9.4784
 T3H  N30   N  NR5   0  -0.335   7.4238   7.5388   -9.3310
 T3H  N32   N  N     0  -0.468   9.8771   5.8951   -8.8453
 T3H  H122  H  HCH2  0   0.227  15.4341  -2.2639   -4.6551
 T3H  H121  H  HCH2  0   0.231  15.4602  -2.2628   -6.4170
 T3H  H132  H  HCH2  0   0.251  17.4824  -1.0908   -4.9135
 T3H  H131  H  HCH2  0   0.243  17.0607  -0.5617   -6.5347
 T3H  H142  H  HCH2  0   0.255  16.1014   0.6182   -3.8945
 T3H  H141  H  HCH2  0   0.257  16.7227   1.4956   -5.2871
 T3H  H151  H  HCH1  0   0.273  14.0591   1.2503   -4.8445
 T3H  H191  H  HCH2  0   0.265  14.6812   2.8442   -8.9787
 T3H  H192  H  HCH2  0   0.270  14.5924   4.3341   -8.0575
 T3H  H012  H  HCH3  0   0.229  10.3251  -4.4984  -10.5938
 T3H  H011  H  HCH3  0   0.203   8.9026  -5.1509   -9.8017
 T3H  H013  H  HCH3  0   0.206   8.7811  -3.6875  -10.7741
 T3H  H053  H  HCH3  0   0.257   5.5949  -3.6688   -7.5979
 T3H  H051  H  HCH3  0   0.234   6.8105  -3.8237   -6.3288
 T3H  H052  H  HCH3  0   0.233   6.3144  -2.2279   -6.9111
 T3H  H081  H  HCR6  0   0.246  11.2698  -3.9542   -6.4791
 T3H  H091  H  HCR6  0   0.260  13.5005  -3.2360   -5.8725
 T3H  H211  H  HCR6  0   0.255  12.4248   1.3696   -8.8345
 T3H  H221  H  HCR6  0   0.266  10.0163   1.4832   -9.3266
 T3H  H271  H  HCR5  0   0.285   5.7640   4.8000   -9.4753
 T3H  H311  H  HCH3  0   0.275   8.0314   9.4987   -9.3772
 T3H  H313  H  HCH3  0   0.268   8.9559   8.4766   -8.2567
 T3H  H312  H  HCH3  0   0.269   9.2306   8.3461  -10.0002
 T3H  H341  H  HCR6  0   0.255  12.6339   5.6235   -8.2752
 T3H  H351  H  HCR6  0   0.254  12.1687   0.8612   -5.9615
 T3H  H361  H  HCR6  0   0.250   9.9700   0.1133   -6.6133
 T3H  H041  H  HNH1  0   0.403   7.2733  -3.9080   -9.0510
 T3H  H061  H  HNH1  0   0.392   8.4231  -1.7571   -6.6134
 T3H  H181  H  HNH1  0   0.401  14.0730   3.0440   -6.0966
 T3H  H241  H  HNR5  0   0.428   7.9162   3.4811   -9.5487
 T3H  O17   O  O     0  -0.482  14.9001   0.6209   -7.9186
 T3H  N06   N  NH1   0  -0.770   9.1410  -2.3897   -6.9333
 T3H  C31   C  CH3   0  -0.520   8.4820   8.5220   -9.2331

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
 T3H  C31  N30   single    1.448  0.020  1.448
 T3H  N29  N30   aromatic  1.319  0.020  1.319
 T3H  N29  N28   aromatic  1.290  0.020  1.290
 T3H  N30  C26   aromatic  1.351  0.020  1.351
 T3H  N28  C27   aromatic  1.342  0.020  1.342
 T3H  C01  N02   single    1.440  0.020  1.440
 T3H  C26  C27   aromatic  1.377  0.020  1.377
 T3H  C26  C25   single    1.444  0.020  1.444
 T3H  N32  C25   aromatic  1.308  0.020  1.308
 T3H  N32  C33   aromatic  1.370  0.020  1.370
 T3H  N02  C03   double    1.280  0.020  1.280
 T3H  C25  N24   aromatic  1.360  0.020  1.360
 T3H  C33  C34   aromatic  1.397  0.020  1.397
 T3H  C33  C23   aromatic  1.403  0.020  1.403
 T3H  N24  C23   aromatic  1.366  0.020  1.366
 T3H  C34  C20   aromatic  1.382  0.020  1.382
 T3H  C03  N04   single    1.366  0.020  1.366
 T3H  C03  N06   single    1.386  0.020  1.386
 T3H  N04  C05   single    1.446  0.020  1.446
 T3H  C23  C22   aromatic  1.391  0.020  1.391
 T3H  C08  C09   aromatic  1.384  0.020  1.384
 T3H  C08  C07   aromatic  1.392  0.020  1.392
 T3H  C20  C19   single    1.509  0.020  1.509
 T3H  C20  C21   aromatic  1.411  0.020  1.411
 T3H  C19  N18   single    1.448  0.020  1.448
 T3H  C09  C10   aromatic  1.406  0.020  1.406
 T3H  O17  C16   double    1.221  0.020  1.221
 T3H  N06  C07   single    1.408  0.020  1.408
 T3H  C22  C21   aromatic  1.380  0.020  1.380
 T3H  C07  C36   aromatic  1.389  0.020  1.389
 T3H  C12  N11   single    1.453  0.020  1.453
 T3H  C12  C13   single    1.528  0.020  1.528
 T3H  C10  N11   single    1.371  0.020  1.371
 T3H  C10  C35   aromatic  1.403  0.020  1.403
 T3H  C16  N18   single    1.343  0.020  1.343
 T3H  C16  C15   single    1.533  0.020  1.533
 T3H  N11  C15   single    1.437  0.020  1.437
 T3H  C13  C14   single    1.525  0.020  1.525
 T3H  C36  C35   aromatic  1.386  0.020  1.386
 T3H  C15  C14   single    1.532  0.020  1.532
 T3H  C12  H122  single    0.970  0.020  1.090
 T3H  C12  H121  single    0.970  0.020  1.090
 T3H  C13  H132  single    0.970  0.020  1.090
 T3H  C13  H131  single    0.970  0.020  1.090
 T3H  C14  H142  single    0.970  0.020  1.090
 T3H  C14  H141  single    0.970  0.020  1.090
 T3H  C15  H151  single    0.970  0.020  1.090
 T3H  C19  H191  single    0.970  0.020  1.090
 T3H  C19  H192  single    0.970  0.020  1.090
 T3H  C01  H012  single    0.970  0.020  1.090
 T3H  C01  H011  single    0.970  0.020  1.090
 T3H  C01  H013  single    0.970  0.020  1.090
 T3H  C05  H053  single    0.970  0.020  1.090
 T3H  C05  H051  single    0.970  0.020  1.090
 T3H  C05  H052  single    0.970  0.020  1.090
 T3H  C08  H081  single    0.930  0.020  1.080
 T3H  C09  H091  single    0.930  0.020  1.080
 T3H  C21  H211  single    0.930  0.020  1.080
 T3H  C22  H221  single    0.930  0.020  1.080
 T3H  C27  H271  single    0.930  0.020  1.080
 T3H  C31  H311  single    0.970  0.020  1.090
 T3H  C31  H313  single    0.970  0.020  1.090
 T3H  C31  H312  single    0.970  0.020  1.090
 T3H  C34  H341  single    0.930  0.020  1.080
 T3H  C35  H351  single    0.930  0.020  1.080
 T3H  C36  H361  single    0.930  0.020  1.080
 T3H  N04  H041  single    0.890  0.020  1.040
 T3H  N06  H061  single    0.890  0.020  1.040
 T3H  N18  H181  single    0.860  0.020  1.020
 T3H  N24  H241  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
 T3H  H121  C12  H122  107.20  3.000
 T3H  H121  C12  N11   111.59  3.000
 T3H  H122  C12  N11   110.88  3.000
 T3H  H121  C12  C13   111.18  3.000
 T3H  H122  C12  C13   111.58  3.000
 T3H  N11   C12  C13   104.47  3.000
 T3H  H131  C13  H132  107.46  3.000
 T3H  H131  C13  C14   110.51  3.000
 T3H  H132  C13  C14   112.47  3.000
 T3H  H131  C13  C12   110.33  3.000
 T3H  H132  C13  C12   112.00  3.000
 T3H  C14   C13  C12   104.10  3.000
 T3H  H141  C14  H142  107.55  3.000
 T3H  H141  C14  C15   112.70  3.000
 T3H  H142  C14  C15   108.79  3.000
 T3H  H141  C14  C13   113.51  3.000
 T3H  H142  C14  C13   110.77  3.000
 T3H  C15   C14  C13   103.45  3.000
 T3H  H151  C15  N11   111.16  3.000
 T3H  H151  C15  C16   109.69  3.000
 T3H  N11   C15  C16   111.31  3.000
 T3H  H151  C15  C14   110.24  3.000
 T3H  N11   C15  C14   103.08  3.000
 T3H  C16   C15  C14   111.23  3.000
 T3H  H192  C19  H191  107.12  3.000
 T3H  H192  C19  N18   108.74  3.000
 T3H  H191  C19  N18   108.06  3.000
 T3H  H192  C19  C20   110.05  3.000
 T3H  H191  C19  C20   110.84  3.000
 T3H  N18   C19  C20   111.87  3.000
 T3H  N24   C23  C33   104.90  3.000
 T3H  N24   C23  C22   132.87  3.000
 T3H  C33   C23  C22   122.24  3.000
 T3H  N32   C25  N24   112.86  3.000
 T3H  N24   C25  C26   121.50  3.000
 T3H  N32   C25  C26   125.64  3.000
 T3H  N18   C16  O17   123.89  3.000
 T3H  N18   C16  C15   114.74  3.000
 T3H  O17   C16  C15   121.36  3.000
 T3H  C34   C20  C21   120.23  3.000
 T3H  C21   C20  C19   119.29  3.000
 T3H  C34   C20  C19   120.46  3.000
 T3H  H013  C01  H011  106.51  3.000
 T3H  H013  C01  H012  106.43  3.000
 T3H  H011  C01  H012  106.45  3.000
 T3H  H013  C01  N02   113.55  3.000
 T3H  H011  C01  N02   113.94  3.000
 T3H  H012  C01  N02   109.46  3.000
 T3H  N06   C03  N04   113.73  3.000
 T3H  N06   C03  N02   120.56  3.000
 T3H  N04   C03  N02   125.71  3.000
 T3H  H052  C05  H051  108.21  3.000
 T3H  H052  C05  H053  106.95  3.000
 T3H  H051  C05  H053  108.11  3.000
 T3H  H052  C05  N04   112.31  3.000
 T3H  H051  C05  N04   112.88  3.000
 T3H  H053  C05  N04   108.14  3.000
 T3H  N06   C07  C36   120.54  3.000
 T3H  C36   C07  C08   117.72  3.000
 T3H  N06   C07  C08   121.67  3.000
 T3H  H081  C08  C09   118.99  3.000
 T3H  H081  C08  C07   119.74  3.000
 T3H  C09   C08  C07   121.27  3.000
 T3H  H091  C09  C10   120.36  3.000
 T3H  H091  C09  C08   118.28  3.000
 T3H  C10   C09  C08   121.35  3.000
 T3H  N11   C10  C35   121.81  3.000
 T3H  C35   C10  C09   116.99  3.000
 T3H  N11   C10  C09   121.19  3.000
 T3H  H211  C21  C22   118.65  3.000
 T3H  H211  C21  C20   119.04  3.000
 T3H  C22   C21  C20   122.31  3.000
 T3H  H221  C22  C21   121.29  3.000
 T3H  H221  C22  C23   122.05  3.000
 T3H  C21   C22  C23   116.66  3.000
 T3H  N30   C26  C27   103.72  3.000
 T3H  C27   C26  C25   130.91  3.000
 T3H  N30   C26  C25   125.37  3.000
 T3H  H271  C27  N28   122.47  3.000
 T3H  H271  C27  C26   129.27  3.000
 T3H  N28   C27  C26   108.26  3.000
 T3H  N32   C33  C34   129.93  3.000
 T3H  C34   C33  C23   120.05  3.000
 T3H  N32   C33  C23   110.02  3.000
 T3H  H341  C34  C33   120.48  3.000
 T3H  H341  C34  C20   121.02  3.000
 T3H  C33   C34  C20   118.50  3.000
 T3H  H351  C35  C36   117.81  3.000
 T3H  H351  C35  C10   121.14  3.000
 T3H  C36   C35  C10   121.04  3.000
 T3H  H361  C36  C35   118.73  3.000
 T3H  H361  C36  C07   119.68  3.000
 T3H  C35   C36  C07   121.59  3.000
 T3H  C03   N02  C01   118.05  3.000
 T3H  H041  N04  C05   115.52  3.000
 T3H  H041  N04  C03   115.74  3.000
 T3H  C05   N04  C03   124.63  3.000
 T3H  C10   N11  C15   122.32  3.000
 T3H  C15   N11  C12   112.96  3.000
 T3H  C10   N11  C12   122.66  3.000
 T3H  H181  N18  C16   118.36  3.000
 T3H  H181  N18  C19   116.76  3.000
 T3H  C16   N18  C19   124.00  3.000
 T3H  H241  N24  C25   126.87  3.000
 T3H  H241  N24  C23   126.05  3.000
 T3H  C25   N24  C23   107.07  3.000
 T3H  N29   N28  C27   108.94  3.000
 T3H  N30   N29  N28   108.59  3.000
 T3H  N29   N30  C31   119.65  3.000
 T3H  N29   N30  C26   110.49  3.000
 T3H  C31   N30  C26   129.85  3.000
 T3H  C33   N32  C25   105.15  3.000
 T3H  H061  N06  C07   113.83  3.000
 T3H  H061  N06  C03   115.15  3.000
 T3H  C07   N06  C03   122.43  3.000
 T3H  H312  C31  H313  109.11  3.000
 T3H  H312  C31  H311  109.76  3.000
 T3H  H313  C31  H311  109.76  3.000
 T3H  H312  C31  N30   110.25  3.000
 T3H  H313  C31  N30   110.57  3.000
 T3H  H311  C31  N30   107.37  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
 T3H  CONST_01  C25   N32  C33  C23     0.00   0.0  0
 T3H  CONST_02  C20   C34  C33  C23     0.00   0.0  0
 T3H  CONST_03  C26   C25  N24  C23   180.00   0.0  0
 T3H  CONST_04  N32   C25  N24  C23     0.00   0.0  0
 T3H  CONST_05  C20   C21  C22  C23     0.00   0.0  0
 T3H  CONST_06  N29   N30  C26  C25   180.00   0.0  0
 T3H  CONST_07  N28   C27  C26  C25   180.00   0.0  0
 T3H  CONST_08  C34   C33  N32  C25   180.00   0.0  0
 T3H  CONST_09  C33   C23  N24  C25     0.00   0.0  0
 T3H  CONST_10  C22   C23  N24  C25   180.00   0.0  0
 T3H  CONST_11  N32   C33  C34  C20   180.00   0.0  0
 T3H  CONST_12  C10   C09  C08  C07     0.00   0.0  0
 T3H  CONST_13  C10   C35  C36  C07     0.00   0.0  0
 T3H  CONST_14  C35   C10  C09  C08     0.00   0.0  0
 T3H  CONST_15  C35   C36  C07  C08     0.00   0.0  0
 T3H  CONST_16  C36   C07  C08  C09     0.00   0.0  0
 T3H  CONST_17  C36   C35  C10  C09     0.00   0.0  0
 T3H  CONST_18  C33   C34  C20  C21     0.00   0.0  0
 T3H  CONST_19  C33   C23  C22  C21     0.00   0.0  0
 T3H  CONST_20  N24   C23  C22  C21   180.00   0.0  0
 T3H  CONST_21  N32   C33  C23  C22   180.00   0.0  0
 T3H  CONST_22  C34   C33  C23  C22     0.00   0.0  0
 T3H  CONST_23  C34   C20  C21  C22     0.00   0.0  0
 T3H  CONST_24  N28   N29  N30  C26     0.00   0.0  0
 T3H  CONST_25  N29   N28  C27  C26     0.00   0.0  0
 T3H  CONST_26  C33   N32  C25  C26   180.00   0.0  0
 T3H  CONST_27  N30   N29  N28  C27     0.00   0.0  0
 T3H  CONST_28  N29   N30  C26  C27     0.00   0.0  0
 T3H  CONST_29  N32   C25  C26  C27   180.00   0.0  0
 T3H  CONST_30  N24   C25  C26  C27     0.00   0.0  0
 T3H  CONST_31  N24   C25  N32  C33     0.00   0.0  0
 T3H  CONST_32  N24   C23  C33  C34   180.00   0.0  0
 T3H  CONST_33  N30   C26  C25  N24   180.00   0.0  0
 T3H  CONST_34  N32   C33  C23  N24     0.00   0.0  0
 T3H  CONST_35  N30   C26  C27  N28     0.00   0.0  0
 T3H  CONST_36  N32   C25  C26  N30     0.00   0.0  0
 T3H  CONST_37  N11   C10  C09  C08   180.00   0.0  0
 T3H  CONST_38  N11   C10  C35  C36   180.00   0.0  0
 T3H  CONST_39  C33   C34  C20  C19   180.00   0.0  0
 T3H  CONST_40  C22   C21  C20  C19   180.00   0.0  0
 T3H  CONST_41  C31   N30  C26  C25     0.00   0.0  0
 T3H  CONST_42  N06   C07  C08  C09   180.00   0.0  0
 T3H  CONST_43  C31   N30  C26  C27   180.00   0.0  0
 T3H  CONST_44  N28   N29  N30  C31   180.00   0.0  0
 T3H  CONST_45  N06   C07  C36  C35   180.00   0.0  0
 T3H  CONST_46  H341  C34  C33  C23   180.00   0.0  0
 T3H  CONST_47  H211  C21  C22  C23   180.00   0.0  0
 T3H  CONST_48  H271  C27  C26  C25     0.00   0.0  0
 T3H  CONST_49  H221  C22  C21  C20   180.00   0.0  0
 T3H  CONST_50  H091  C09  C08  C07   180.00   0.0  0
 T3H  CONST_51  H351  C35  C36  C07   180.00   0.0  0
 T3H  CONST_52  H361  C36  C07  C08   180.00   0.0  0
 T3H  CONST_53  H351  C35  C10  C09   180.00   0.0  0
 T3H  CONST_54  H081  C08  C09  C10   180.00   0.0  0
 T3H  CONST_55  H361  C36  C35  C10   180.00   0.0  0
 T3H  CONST_56  H341  C34  C20  C21   180.00   0.0  0
 T3H  CONST_57  H241  N24  C23  C22     0.00   0.0  0
 T3H  CONST_58  H241  N24  C25  C26     0.00   0.0  0
 T3H  CONST_59  H241  N24  C23  C33   180.00   0.0  0
 T3H  CONST_60  H221  C22  C23  C33   180.00   0.0  0
 T3H  CONST_61  H211  C21  C20  C34   180.00   0.0  0
 T3H  CONST_62  H091  C09  C10  C35   180.00   0.0  0
 T3H  CONST_63  H081  C08  C07  C36   180.00   0.0  0
 T3H  CONST_64  H091  C09  C10  N11     0.00   0.0  0
 T3H  CONST_65  H351  C35  C10  N11     0.00   0.0  0
 T3H  CONST_66  H221  C22  C23  N24     0.00   0.0  0
 T3H  CONST_67  H271  C27  N28  N29   180.00   0.0  0
 T3H  CONST_68  H271  C27  C26  N30   180.00   0.0  0
 T3H  CONST_69  H241  N24  C25  N32   180.00   0.0  0
 T3H  CONST_70  H341  C34  C33  N32     0.00   0.0  0
 T3H  CONST_75  C19   N18  C16  C15   180.00   0.0  0
 T3H  CONST_76  N02   C03  N06  C07     0.00   0.0  0
 T3H  CONST_77  N04   C03  N06  C07   180.00   0.0  0
 T3H  CONST_78  H181  N18  C16  C15     0.00   0.0  0
 T3H  CONST_79  C19   N18  C16  O17     0.00   0.0  0
 T3H  CONST_80  N04   C03  N02  C01     0.00   0.0  0
 T3H  CONST_81  N06   C03  N02  C01   180.00   0.0  0
 T3H  CONST_84  H181  N18  C16  O17   180.00   0.0  0
 T3H  CONST_85  H041  N04  C03  N02     0.00   0.0  0
 T3H  CONST_88  H041  N04  C03  N06   180.00   0.0  0
 T3H  Var_01    C09   C10  N11  C12    10.51  30.0  2
 T3H  Var_02    C35   C10  N11  C12  -170.34  30.0  2
 T3H  Var_03    C15   C14  C13  C12   -33.31  30.0  1
 T3H  Var_04    C10   N11  C12  C13   163.40  30.0  1
 T3H  Var_05    C15   N11  C12  C13    -0.61  30.0  1
 T3H  Var_06    N11   C12  C13  C14    21.39  30.0  1
 T3H  Var_07    C09   C10  N11  C15   173.05  30.0  2
 T3H  Var_08    C35   C10  N11  C15    -7.81  30.0  2
 T3H  Var_09    H142  C14  C13  C12    83.12  30.0  1
 T3H  Var_10    H141  C14  C13  C12  -155.77  30.0  1
 T3H  Var_11    H122  C12  C13  C14   -98.48  30.0  1
 T3H  Var_12    H121  C12  C13  C14   141.89  30.0  1
 T3H  Var_13    H122  C12  N11  C15   119.72  30.0  1
 T3H  Var_14    H121  C12  N11  C15  -120.85  30.0  1
 T3H  Var_15    H132  C13  C14  C15  -154.76  30.0  1
 T3H  Var_16    H131  C13  C14  C15    85.14  30.0  1
 T3H  Var_17    H122  C12  N11  C10   -76.27  30.0  1
 T3H  Var_18    H121  C12  N11  C10    43.17  30.0  1
 T3H  Var_19    H132  C13  C12  N11   143.15  30.0  1
 T3H  Var_20    H131  C13  C12  N11   -97.19  30.0  1
 T3H  Var_21    N18   C19  C20  C21   -63.89  30.0  2
 T3H  Var_22    N18   C19  C20  C34   114.51  30.0  2
 T3H  Var_23    H191  C19  C20  C21    56.79  30.0  2
 T3H  Var_24    H192  C19  C20  C21   175.11  30.0  2
 T3H  Var_25    H311  C31  N30  C26   175.47  30.0  2
 T3H  Var_26    H313  C31  N30  C26   -64.81  30.0  2
 T3H  Var_27    H312  C31  N30  C26    55.93  30.0  2
 T3H  Var_28    H191  C19  C20  C34  -124.80  30.0  2
 T3H  Var_29    H192  C19  C20  C34    -6.49  30.0  2
 T3H  Var_30    H311  C31  N30  N29    -4.07  30.0  2
 T3H  Var_31    H313  C31  N30  N29   115.66  30.0  2
 T3H  Var_32    H312  C31  N30  N29  -123.60  30.0  2
 T3H  Var_33    C20   C19  N18  C16    98.21  30.0  2
 T3H  Var_34    H181  N18  C19  C20   -70.84  30.0  3
 T3H  Var_35    H191  C19  N18  C16   -24.08  30.0  2
 T3H  Var_36    H192  C19  N18  C16  -140.03  30.0  2
 T3H  Var_37    H012  C01  N02  C03  -175.08  30.0  3
 T3H  Var_38    H011  C01  N02  C03   -56.04  30.0  3
 T3H  Var_39    H013  C01  N02  C03    66.15  30.0  3
 T3H  Var_40    H053  C05  N04  C03  -170.10  30.0  3
 T3H  Var_41    H051  C05  N04  C03   -50.54  30.0  3
 T3H  Var_42    H052  C05  N04  C03    72.13  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
 T3H  chir_01  C15  C16  N11  C14  negativ

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
 T3H  plan-1  C25   0.020
 T3H  plan-1  C26   0.020
 T3H  plan-1  C27   0.020
 T3H  plan-1  N28   0.020
 T3H  plan-1  N29   0.020
 T3H  plan-1  N30   0.020
 T3H  plan-1  H271  0.020
 T3H  plan-1  C31   0.020
 T3H  plan-2  C07   0.020
 T3H  plan-2  C08   0.020
 T3H  plan-2  C09   0.020
 T3H  plan-2  C10   0.020
 T3H  plan-2  C35   0.020
 T3H  plan-2  C36   0.020
 T3H  plan-2  N11   0.020
 T3H  plan-2  H081  0.020
 T3H  plan-2  H091  0.020
 T3H  plan-2  H351  0.020
 T3H  plan-2  H361  0.020
 T3H  plan-2  N06   0.020
 T3H  plan-3  C19   0.020
 T3H  plan-3  C23   0.020
 T3H  plan-3  C25   0.020
 T3H  plan-3  C20   0.020
 T3H  plan-3  C21   0.020
 T3H  plan-3  C22   0.020
 T3H  plan-3  C26   0.020
 T3H  plan-3  C33   0.020
 T3H  plan-3  C34   0.020
 T3H  plan-3  N24   0.020
 T3H  plan-3  N32   0.020
 T3H  plan-3  H211  0.020
 T3H  plan-3  H221  0.020
 T3H  plan-3  H341  0.020
 T3H  plan-3  H241  0.020
 T3H  plan-4  C01   0.020
 T3H  plan-4  C03   0.020
 T3H  plan-4  C05   0.020
 T3H  plan-4  C07   0.020
 T3H  plan-4  N02   0.020
 T3H  plan-4  N04   0.020
 T3H  plan-4  H041  0.020
 T3H  plan-4  H061  0.020
 T3H  plan-4  N06   0.020
 T3H  plan-5  C15   0.020
 T3H  plan-5  C19   0.020
 T3H  plan-5  C16   0.020
 T3H  plan-5  N18   0.020
 T3H  plan-5  H181  0.020
 T3H  plan-5  O17   0.020

