# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 05:27:34 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: [(1R)-1-{[(1-{N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-2-methylpropyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)B(O)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
 T19  T19  '[(1R)-1-{[(1-{N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-2-methylpropyl]boronic acid'  peptide  76  42  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T19
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
 T19  C13   C  C     0   0.766  16.1513  -18.1409  22.9252
 T19  O13   O  O     0  -0.495  17.0889  -18.6507  22.3526
 T19  O14   O  O2    0  -0.478  14.9647  -18.7286  23.1031
 T19  C15   C  CH2   0  -0.260  14.8748  -20.1217  22.7922
 T19  C41   C  CR6   0   0.067  15.5150  -20.9621  23.8608
 T19  C42   C  CR16  0  -0.280  15.0080  -20.9405  25.1590
 T19  C43   C  CR16  0  -0.240  15.5878  -21.7115  26.1551
 T19  C44   C  CR16  0  -0.259  16.6812  -22.5186  25.8625
 T19  C45   C  CR16  0  -0.241  17.1912  -22.5462  24.5724
 T19  C46   C  CR16  0  -0.287  16.6127  -21.7667  23.5781
 T19  C32   C  CR16  0  -0.318  18.5636  -18.0719  25.3432
 T19  C33   C  CR16  0  -0.243  18.7484  -19.1773  26.1620
 T19  C34   C  CR16  0  -0.263  18.2497  -19.1809  27.4571
 T19  C35   C  CR16  0  -0.239  17.5639  -18.0694  27.9269
 T19  C36   C  CR16  0  -0.309  17.3789  -16.9668  27.1040
 T19  C31   C  CR6   0   0.183  17.8783  -16.9494  25.8041
 T19  C11   C  CH1   0  -0.422  17.6756  -15.7086  24.9639
 T19  C10   C  CH1   0  -0.219  17.3048  -16.0580  23.5011
 T19  C9    C  C     0   0.604  16.9772  -14.7761  22.7350
 T19  O9    O  O     0  -0.392  15.9663  -14.1653  22.9677
 T19  N12   N  NH1   0  -0.648  16.1422  -16.9012  23.4620
 T19  C21   C  CR6   0   0.131  18.8503  -14.7496  25.0102
 T19  C26   C  CR16  0  -0.302  20.1702  -15.1919  24.9593
 T19  C25   C  CR16  0  -0.231  21.2205  -14.2860  24.9304
 T19  C24   C  CR16  0  -0.265  20.9687  -12.9205  24.9538
 T19  C23   C  CR16  0  -0.238  19.6584  -12.4685  25.0176
 T19  C22   C  CR16  0  -0.302  18.6098  -13.3777  25.0510
 T19  O6    O  O     0  -0.485  15.3999  -13.5654  20.1650
 T19  C7    C  CR5   0   0.228  17.6214  -13.2471  20.9313
 T19  C7A   C  CR15  0  -0.347  18.7970  -12.8993  20.3395
 T19  C7B   C  CR15  0  -0.329  19.8047  -13.7906  20.8117
 T19  C7C   C  CR15  0  -0.025  19.2108  -14.6543  21.6727
 T19  N8    N  NR5   0  -0.566  17.8664  -14.3335  21.7606
 T19  N5    N  NH1   0  -0.647  16.0882  -11.4636  20.5777
 T19  C4    C  CH1   0  -0.223  14.8240  -10.8751  20.1645
 T19  C3    C  CH1   0  -0.291  14.9935   -9.3742  19.8720
 T19  C1    C  CH3   0  -0.682  13.6918   -8.7904  19.3271
 T19  C2    C  CH3   0  -0.660  15.4195   -8.5906  21.1133
 T19  B     B  B     0   0.510  14.2634  -11.6583  18.8852
 T19  O1B   O  OH1   0  -0.625  15.0730  -11.7266  17.7923
 T19  O1A   O  OH1   0  -0.614  12.9738  -12.0935  18.7859
 T19  H151  H  HCH2  0   0.264  13.8042  -20.3172  22.7377
 T19  H152  H  HCH2  0   0.257  15.3052  -20.3327  21.8124
 T19  H42   H  HCR6  0   0.254  14.1506  -20.3204  25.3936
 T19  H43   H  HCR6  0   0.255  15.1848  -21.6865  27.1594
 T19  H44   H  HCR6  0   0.255  17.1330  -23.1228  26.6387
 T19  H45   H  HCR6  0   0.255  18.0438  -23.1708  24.3388
 T19  H46   H  HCR6  0   0.252  17.0173  -21.7878  22.5735
 T19  H32   H  HCR6  0   0.260  18.9630  -18.1025  24.3378
 T19  H33   H  HCR6  0   0.253  19.2795  -20.0404  25.7821
 T19  H34   H  HCR6  0   0.254  18.3889  -20.0457  28.0928
 T19  H35   H  HCR6  0   0.254  17.1658  -18.0607  28.9334
 T19  H36   H  HCR6  0   0.252  16.8364  -16.1058  27.4774
 T19  H11   H  HCH1  0   0.290  16.8132  -15.1777  25.3800
 T19  H10   H  HCH1  0   0.305  18.1189  -16.6013  23.0264
 T19  HN2   H  HNH1  0   0.408  15.3196  -16.5972  23.9621
 T19  H26   H  HCR6  0   0.262  20.3904  -16.2516  24.9401
 T19  H25   H  HCR6  0   0.256  22.2390  -14.6499  24.8882
 T19  H24   H  HCR6  0   0.257  21.7887  -12.2146  24.9291
 T19  H23   H  HCR6  0   0.256  19.4495  -11.4070  25.0469
 T19  H22   H  HCR6  0   0.258  17.5912  -13.0125  25.1096
 T19  H7A   H  HCR5  0   0.274  18.9196  -12.1239  19.5993
 T19  H7B   H  HCR5  0   0.265  20.8475  -13.7905  20.5391
 T19  H7C   H  HCR5  0   0.302  19.6475  -15.4454  22.2555
 T19  HN5   H  HNH1  0   0.401  16.7886  -10.8934  21.0250
 T19  H4    H  HCH1  0   0.234  14.1088  -10.9601  20.9975
 T19  H3    H  HCH1  0   0.232  15.7690   -9.2604  19.1064
 T19  H11A  H  HCH3  0   0.243  13.4153   -9.2135  18.3606
 T19  H12   H  HCH3  0   0.221  12.8649   -8.9640  20.0196
 T19  H13   H  HCH3  0   0.239  13.7837   -7.7125  19.1900
 T19  H21   H  HCH3  0   0.227  16.3829   -8.9070  21.5176
 T19  H22A  H  HCH3  0   0.235  15.5126   -7.5288  20.8811
 T19  H23A  H  HCH3  0   0.221  14.6767   -8.6933  21.9078
 T19  HOB   H  HOH1  0   0.480  14.6661  -12.1657  17.0383
 T19  HOA   H  HOH1  0   0.473  12.4800  -11.9988  19.6055
 T19  C6    C  C     0   0.533  16.2629  -12.7862  20.5556

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
 T19  C1   C3    single    1.527  0.020  1.527
 T19  C1   H11A  single    0.970  0.020  1.090
 T19  C1   H12   single    0.970  0.020  1.090
 T19  C1   H13   single    0.970  0.020  1.090
 T19  C2   C3    single    1.529  0.020  1.529
 T19  C2   H21   single    0.970  0.020  1.090
 T19  C2   H22A  single    0.970  0.020  1.090
 T19  C2   H23A  single    0.970  0.020  1.090
 T19  C3   C4    single    1.538  0.020  1.538
 T19  C3   H3    single    0.970  0.020  1.090
 T19  C4   B     single    1.601  0.020  1.601
 T19  C4   N5    single    1.454  0.020  1.454
 T19  C4   H4    single    0.970  0.020  1.090
 T19  B    O1A   single    1.365  0.020  1.365
 T19  B    O1B   single    1.362  0.020  1.362
 T19  O1A  HOA   single    0.850  0.020  0.980
 T19  O1B  HOB   single    0.850  0.020  0.980
 T19  N5   C6    single    1.334  0.020  1.334
 T19  N5   HN5   single    0.860  0.020  1.020
 T19  O6   C6    double    1.227  0.020  1.227
 T19  C6   C7    single    1.483  0.020  1.483
 T19  C7   C7A   aromatic  1.361  0.020  1.361
 T19  C7   N8    aromatic  1.388  0.020  1.388
 T19  C7A  C7B   aromatic  1.426  0.020  1.426
 T19  C7A  H7A   single    0.930  0.020  1.080
 T19  C7B  C7C   aromatic  1.356  0.020  1.356
 T19  C7B  H7B   single    0.930  0.020  1.080
 T19  C7C  N8    aromatic  1.385  0.020  1.385
 T19  C7C  H7C   single    0.930  0.020  1.080
 T19  N8   C9    single    1.391  0.020  1.391
 T19  C9   O9    double    1.204  0.020  1.204
 T19  C9   C10   single    1.529  0.020  1.529
 T19  C10  C11   single    1.549  0.020  1.549
 T19  C10  N12   single    1.437  0.020  1.437
 T19  C10  H10   single    0.970  0.020  1.090
 T19  C11  C21   single    1.517  0.020  1.517
 T19  C11  C31   single    1.512  0.020  1.512
 T19  C11  H11   single    0.970  0.020  1.090
 T19  C21  C22   aromatic  1.393  0.020  1.393
 T19  C21  C26   aromatic  1.393  0.020  1.393
 T19  C22  C23   aromatic  1.388  0.020  1.388
 T19  C22  H22   single    0.930  0.020  1.080
 T19  C23  C24   aromatic  1.387  0.020  1.387
 T19  C23  H23   single    0.930  0.020  1.080
 T19  C24  C25   aromatic  1.389  0.020  1.389
 T19  C24  H24   single    0.930  0.020  1.080
 T19  C25  C26   aromatic  1.387  0.020  1.387
 T19  C25  H25   single    0.930  0.020  1.080
 T19  C26  H26   single    0.930  0.020  1.080
 T19  C31  C32   aromatic  1.394  0.020  1.394
 T19  C31  C36   aromatic  1.393  0.020  1.393
 T19  C32  C33   aromatic  1.388  0.020  1.388
 T19  C32  H32   single    0.930  0.020  1.080
 T19  C33  C34   aromatic  1.388  0.020  1.388
 T19  C33  H33   single    0.930  0.020  1.080
 T19  C34  C35   aromatic  1.388  0.020  1.388
 T19  C34  H34   single    0.930  0.020  1.080
 T19  C35  C36   aromatic  1.388  0.020  1.388
 T19  C35  H35   single    0.930  0.020  1.080
 T19  C36  H36   single    0.930  0.020  1.080
 T19  N12  C13   single    1.351  0.020  1.351
 T19  N12  HN2   single    0.860  0.020  1.020
 T19  O13  C13   double    1.211  0.020  1.211
 T19  C13  O14   single    1.336  0.020  1.336
 T19  O14  C15   single    1.430  0.020  1.430
 T19  C15  C41   single    1.503  0.020  1.503
 T19  C15  H151  single    0.970  0.020  1.090
 T19  C15  H152  single    0.970  0.020  1.090
 T19  C41  C42   aromatic  1.394  0.020  1.394
 T19  C41  C46   aromatic  1.390  0.020  1.390
 T19  C42  C43   aromatic  1.387  0.020  1.387
 T19  C42  H42   single    0.930  0.020  1.080
 T19  C43  C44   aromatic  1.390  0.020  1.390
 T19  C43  H43   single    0.930  0.020  1.080
 T19  C44  C45   aromatic  1.388  0.020  1.388
 T19  C44  H44   single    0.930  0.020  1.080
 T19  C45  C46   aromatic  1.390  0.020  1.390
 T19  C45  H45   single    0.930  0.020  1.080
 T19  C46  H46   single    0.930  0.020  1.080

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
 T19  N12   C13  O14   110.16  3.000
 T19  O14   C13  O13   124.43  3.000
 T19  N12   C13  O13   125.41  3.000
 T19  C15   O14  C13   117.09  3.000
 T19  H152  C15  H151  107.94  3.000
 T19  H152  C15  C41   111.25  3.000
 T19  H151  C15  C41   110.72  3.000
 T19  H152  C15  O14   111.03  3.000
 T19  H151  C15  O14   104.33  3.000
 T19  C41   C15  O14   111.31  3.000
 T19  C46   C41  C42   119.05  3.000
 T19  C46   C41  C15   121.03  3.000
 T19  C42   C41  C15   119.92  3.000
 T19  H42   C42  C43   119.56  3.000
 T19  H42   C42  C41   119.88  3.000
 T19  C43   C42  C41   120.55  3.000
 T19  H43   C43  C44   120.11  3.000
 T19  H43   C43  C42   119.86  3.000
 T19  C44   C43  C42   120.03  3.000
 T19  H44   C44  C45   120.15  3.000
 T19  H44   C44  C43   120.09  3.000
 T19  C45   C44  C43   119.76  3.000
 T19  H45   C45  C46   119.82  3.000
 T19  H45   C45  C44   120.11  3.000
 T19  C46   C45  C44   120.07  3.000
 T19  H46   C46  C45   119.81  3.000
 T19  H46   C46  C41   119.66  3.000
 T19  C45   C46  C41   120.53  3.000
 T19  H32   C32  C31   120.76  3.000
 T19  H32   C32  C33   118.45  3.000
 T19  C31   C32  C33   120.79  3.000
 T19  H33   C33  C34   120.12  3.000
 T19  H33   C33  C32   119.57  3.000
 T19  C34   C33  C32   120.31  3.000
 T19  H34   C34  C35   120.31  3.000
 T19  H34   C34  C33   120.26  3.000
 T19  C35   C34  C33   119.43  3.000
 T19  H35   C35  C36   119.72  3.000
 T19  H35   C35  C34   120.19  3.000
 T19  C36   C35  C34   120.09  3.000
 T19  H36   C36  C31   119.41  3.000
 T19  H36   C36  C35   119.56  3.000
 T19  C31   C36  C35   121.03  3.000
 T19  C11   C31  C36   118.74  3.000
 T19  C36   C31  C32   118.35  3.000
 T19  C11   C31  C32   122.90  3.000
 T19  H11   C11  C21   106.97  3.000
 T19  H11   C11  C10   106.24  3.000
 T19  C21   C11  C10   110.90  3.000
 T19  H11   C11  C31   107.00  3.000
 T19  C21   C11  C31   113.45  3.000
 T19  C10   C11  C31   111.82  3.000
 T19  H10   C10  N12   107.49  3.000
 T19  H10   C10  C9    111.13  3.000
 T19  N12   C10  C9    107.76  3.000
 T19  H10   C10  C11   110.22  3.000
 T19  N12   C10  C11   110.59  3.000
 T19  C9    C10  C11   109.60  3.000
 T19  N8    C9   O9    120.70  3.000
 T19  O9    C9   C10   120.57  3.000
 T19  N8    C9   C10   118.73  3.000
 T19  HN2   N12  C10   117.98  3.000
 T19  HN2   N12  C13   118.60  3.000
 T19  C10   N12  C13   122.95  3.000
 T19  C22   C21  C26   118.50  3.000
 T19  C26   C21  C11   122.13  3.000
 T19  C22   C21  C11   119.31  3.000
 T19  H26   C26  C25   119.00  3.000
 T19  H26   C26  C21   120.28  3.000
 T19  C25   C26  C21   120.72  3.000
 T19  H25   C25  C24   120.13  3.000
 T19  H25   C25  C26   119.58  3.000
 T19  C24   C25  C26   120.29  3.000
 T19  H24   C24  C23   120.27  3.000
 T19  H24   C24  C25   120.23  3.000
 T19  C23   C24  C25   119.49  3.000
 T19  H23   C23  C22   119.72  3.000
 T19  H23   C23  C24   120.20  3.000
 T19  C22   C23  C24   120.08  3.000
 T19  H22   C22  C23   119.38  3.000
 T19  H22   C22  C21   119.71  3.000
 T19  C23   C22  C21   120.91  3.000
 T19  N8    C7   C7A   107.88  3.000
 T19  N8    C7   C6    123.79  3.000
 T19  C7A   C7   C6    126.98  3.000
 T19  H7A   C7A  C7B   126.60  3.000
 T19  H7A   C7A  C7    125.44  3.000
 T19  C7B   C7A  C7    107.86  3.000
 T19  H7B   C7B  C7C   125.74  3.000
 T19  H7B   C7B  C7A   126.87  3.000
 T19  C7C   C7B  C7A   107.39  3.000
 T19  H7C   C7C  N8    122.02  3.000
 T19  H7C   C7C  C7B   129.40  3.000
 T19  N8    C7C  C7B   108.53  3.000
 T19  C7C   N8   C7    108.34  3.000
 T19  C7C   N8   C9    126.23  3.000
 T19  C7    N8   C9    123.67  3.000
 T19  HN5   N5   C4    120.09  3.000
 T19  HN5   N5   C6    118.49  3.000
 T19  C4    N5   C6    120.68  3.000
 T19  H4    C4   B     109.82  3.000
 T19  H4    C4   C3    106.90  3.000
 T19  B     C4   C3    111.33  3.000
 T19  H4    C4   N5    108.57  3.000
 T19  B     C4   N5    109.47  3.000
 T19  C3    C4   N5    110.67  3.000
 T19  H3    C3   C2    108.48  3.000
 T19  H3    C3   C1    108.32  3.000
 T19  C2    C3   C1    109.35  3.000
 T19  H3    C3   C4    108.19  3.000
 T19  C2    C3   C4    112.11  3.000
 T19  C1    C3   C4    110.30  3.000
 T19  H13   C1   H12   107.49  3.000
 T19  H13   C1   H11A  107.06  3.000
 T19  H12   C1   H11A  107.95  3.000
 T19  H13   C1   C3    110.54  3.000
 T19  H12   C1   C3    110.99  3.000
 T19  H11A  C1   C3    112.58  3.000
 T19  H23A  C2   H22A  107.71  3.000
 T19  H23A  C2   H21   107.67  3.000
 T19  H22A  C2   H21   106.59  3.000
 T19  H23A  C2   C3    110.67  3.000
 T19  H22A  C2   C3    110.48  3.000
 T19  H21   C2   C3    113.46  3.000
 T19  O1A   B    O1B   119.17  3.000
 T19  O1B   B    C4    117.22  3.000
 T19  O1A   B    C4    123.02  3.000
 T19  HOB   O1B  B     113.58  3.000
 T19  HOA   O1A  B     113.07  3.000
 T19  N5    C6   C7    115.08  3.000
 T19  C7    C6   O6    121.85  3.000
 T19  N5    C6   O6    122.88  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
 T19  CONST_01  C44   C43  C42  C41     0.00   0.0  0
 T19  CONST_02  C44   C45  C46  C41     0.00   0.0  0
 T19  CONST_03  C45   C46  C41  C42     0.00   0.0  0
 T19  CONST_04  C45   C44  C43  C42     0.00   0.0  0
 T19  CONST_05  C46   C41  C42  C43     0.00   0.0  0
 T19  CONST_06  C46   C45  C44  C43     0.00   0.0  0
 T19  CONST_07  C35   C36  C31  C32     0.00   0.0  0
 T19  CONST_08  C35   C34  C33  C32     0.00   0.0  0
 T19  CONST_09  C36   C31  C32  C33     0.00   0.0  0
 T19  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 T19  CONST_11  C31   C32  C33  C34     0.00   0.0  0
 T19  CONST_12  C31   C36  C35  C34     0.00   0.0  0
 T19  CONST_13  C24   C23  C22  C21     0.00   0.0  0
 T19  CONST_14  C24   C25  C26  C21     0.00   0.0  0
 T19  CONST_15  C23   C22  C21  C26     0.00   0.0  0
 T19  CONST_16  C23   C24  C25  C26     0.00   0.0  0
 T19  CONST_17  C22   C23  C24  C25     0.00   0.0  0
 T19  CONST_18  C22   C21  C26  C25     0.00   0.0  0
 T19  CONST_19  C7C   C7B  C7A  C7      0.00   0.0  0
 T19  CONST_20  C7B   C7C  N8   C7      0.00   0.0  0
 T19  CONST_21  C7C   N8   C7   C7A     0.00   0.0  0
 T19  CONST_22  N8    C7C  C7B  C7A     0.00   0.0  0
 T19  CONST_23  N8    C7   C7A  C7B     0.00   0.0  0
 T19  CONST_24  C43   C42  C41  C15   180.00   0.0  0
 T19  CONST_25  C45   C46  C41  C15   180.00   0.0  0
 T19  CONST_26  C11   C31  C32  C33   180.00   0.0  0
 T19  CONST_27  C11   C31  C36  C35   180.00   0.0  0
 T19  CONST_28  C23   C22  C21  C11   180.00   0.0  0
 T19  CONST_29  C25   C26  C21  C11   180.00   0.0  0
 T19  CONST_30  C7A   C7   N8   C9    180.00   0.0  0
 T19  CONST_31  C7B   C7C  N8   C9    180.00   0.0  0
 T19  CONST_32  C7B   C7A  C7   C6    180.00   0.0  0
 T19  CONST_33  C7C   N8   C7   C6    180.00   0.0  0
 T19  CONST_34  H43   C43  C42  C41   180.00   0.0  0
 T19  CONST_35  H45   C45  C46  C41   180.00   0.0  0
 T19  CONST_36  H46   C46  C41  C42   180.00   0.0  0
 T19  CONST_37  H44   C44  C43  C42   180.00   0.0  0
 T19  CONST_38  H42   C42  C43  C44   180.00   0.0  0
 T19  CONST_39  H36   C36  C31  C32   180.00   0.0  0
 T19  CONST_40  H34   C34  C33  C32   180.00   0.0  0
 T19  CONST_41  H35   C35  C34  C33   180.00   0.0  0
 T19  CONST_42  H32   C32  C33  C34   180.00   0.0  0
 T19  CONST_43  H33   C33  C34  C35   180.00   0.0  0
 T19  CONST_44  H23   C23  C22  C21   180.00   0.0  0
 T19  CONST_45  H25   C25  C26  C21   180.00   0.0  0
 T19  CONST_46  H22   C22  C21  C26   180.00   0.0  0
 T19  CONST_47  H24   C24  C25  C26   180.00   0.0  0
 T19  CONST_48  H26   C26  C25  C24   180.00   0.0  0
 T19  CONST_49  H7B   C7B  C7A  C7    180.00   0.0  0
 T19  CONST_50  H7C   C7C  N8   C7    180.00   0.0  0
 T19  CONST_51  H7A   C7A  C7B  C7C   180.00   0.0  0
 T19  CONST_52  C7    N8   C9   C10   180.00   0.0  0
 T19  CONST_54  C7    N8   C9   O9      0.00   0.0  0
 T19  CONST_57  C4    N5   C6   C7    180.00   0.0  0
 T19  CONST_58  HN5   N5   C6   C7      0.00   0.0  0
 T19  CONST_59  C4    N5   C6   O6      0.00   0.0  0
 T19  Var_01    C21   C11  C31  C32   -84.22  30.0  3
 T19  Var_02    C22   C21  C11  C31  -140.80  30.0  2
 T19  Var_03    C42   C41  C15  O14    62.26  30.0  2
 T19  Var_04    C41   C15  O14  C13    75.82  30.0  3
 T19  Var_05    C10   N12  C13  O13    -4.73  30.0  1
 T19  Var_06    N12   C13  O14  C15  -169.91  30.0  2
 T19  Var_07    H11A  C1   C3   C4    -64.63  30.0  3
 T19  Var_08    H21   C2   C3   C4     61.48  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
 T19  chir_01  C10  C9  C11  N12  negativ
 T19  chir_02  C4   N5  C3   B    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
 T19  plan-1  C10  0.020
 T19  plan-1  C9   0.020
 T19  plan-1  O9   0.020
 T19  plan-1  O6   0.020
 T19  plan-1  C7   0.020
 T19  plan-1  C7A  0.020
 T19  plan-1  C7B  0.020
 T19  plan-1  C7C  0.020
 T19  plan-1  N8   0.020
 T19  plan-1  N5   0.020
 T19  plan-1  C4   0.020
 T19  plan-1  H7A  0.020
 T19  plan-1  H7B  0.020
 T19  plan-1  H7C  0.020
 T19  plan-1  HN5  0.020
 T19  plan-1  C6   0.020
 T19  plan-2  C13  0.020
 T19  plan-2  O13  0.020
 T19  plan-2  O14  0.020
 T19  plan-2  N12  0.020
 T19  plan-3  C15  0.020
 T19  plan-3  C41  0.020
 T19  plan-3  C42  0.020
 T19  plan-3  C43  0.020
 T19  plan-3  C44  0.020
 T19  plan-3  C45  0.020
 T19  plan-3  C46  0.020
 T19  plan-3  H42  0.020
 T19  plan-3  H43  0.020
 T19  plan-3  H44  0.020
 T19  plan-3  H45  0.020
 T19  plan-3  H46  0.020
 T19  plan-4  C32  0.020
 T19  plan-4  C33  0.020
 T19  plan-4  C34  0.020
 T19  plan-4  C35  0.020
 T19  plan-4  C36  0.020
 T19  plan-4  C31  0.020
 T19  plan-4  C11  0.020
 T19  plan-4  H32  0.020
 T19  plan-4  H33  0.020
 T19  plan-4  H34  0.020
 T19  plan-4  H35  0.020
 T19  plan-4  H36  0.020
 T19  plan-5  C11  0.020
 T19  plan-5  C21  0.020
 T19  plan-5  C26  0.020
 T19  plan-5  C25  0.020
 T19  plan-5  C24  0.020
 T19  plan-5  C23  0.020
 T19  plan-5  C22  0.020
 T19  plan-5  H26  0.020
 T19  plan-5  H25  0.020
 T19  plan-5  H24  0.020
 T19  plan-5  H23  0.020
 T19  plan-5  H22  0.020

