# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 19:51:24 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: [(1R)-1-{[(1-{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](N[C@H](O)N2CCOCC2)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
 T42  T42  '[(1R)-1-{[(1-{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutyl]boronic acid'  peptide  81  42  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_T42
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
 T42  C10   C  C     0   0.504  -1.3174  -0.5386  -1.8647
 T42  O10   O  O     0  -0.373  -0.9007  -0.8933  -2.9355
 T42  C11   C  CH1   0  -0.160  -0.7597  -1.0759  -0.5587
 T42  C12   C  CH1   0  -0.474  -1.7457  -2.2672  -0.1815
 T42  N13   N  NH1   0  -0.644   0.6350  -1.3440  -0.7477
 T42  C14   C  CH1   0   0.365   1.4803  -1.5594   0.4030
 T42  O14   O  OH1   0  -0.660   1.3179  -0.5022   1.3184
 T42  C21   C  CR6   0   0.164  -1.0150  -3.4193   0.4736
 T42  C22   C  CR16  0  -0.303  -0.3178  -4.3028  -0.3513
 T42  C23   C  CR16  0  -0.243   0.4444  -5.3313   0.1816
 T42  C24   C  CR16  0  -0.266   0.5059  -5.5094   1.5578
 T42  C25   C  CR16  0  -0.237  -0.2161  -4.6625   2.3865
 T42  C26   C  CR16  0  -0.302  -0.9704  -3.6270   1.8493
 T42  C31   C  CR6   0   0.172  -2.9259  -1.7395   0.5984
 T42  C32   C  CR16  0  -0.297  -4.2178  -2.0297   0.1723
 T42  C33   C  CR16  0  -0.231  -5.3214  -1.5515   0.8641
 T42  C34   C  CR16  0  -0.266  -5.1478  -0.7738   1.9997
 T42  C35   C  CR16  0  -0.229  -3.8639  -0.4727   2.4331
 T42  C36   C  CR16  0  -0.311  -2.7646  -0.9498   1.7373
 T42  N41   N  NT    0  -0.467   2.8156  -1.7565  -0.0825
 T42  C42   C  CH2   0  -0.311   3.6967  -2.4188   0.8622
 T42  C43   C  CH2   0  -0.188   4.9972  -2.7791   0.1685
 T42  O44   O  O2    0  -0.484   5.6195  -1.6450  -0.3956
 T42  C45   C  CH2   0  -0.181   4.7634  -1.0019  -1.3124
 T42  C46   C  CH2   0  -0.347   3.4591  -0.5882  -0.6578
 T42  O7    O  O     0  -0.471  -2.4270   2.4580   1.0734
 T42  C8    C  CR5   0   0.257  -2.8794   1.1822  -0.8487
 T42  C8A   C  CR15  0  -0.312  -4.1993   1.4613  -1.0691
 T42  C8B   C  CR15  0  -0.326  -4.6288   0.6982  -2.1817
 T42  C8C   C  CR15  0  -0.039  -3.5581  -0.0214  -2.6183
 T42  N9    N  NR5   0  -0.559  -2.4809   0.2549  -1.8043
 T42  C1    C  CH3   0  -0.397   6.2548   4.0053   0.3424
 T42  O2    O  O2    0  -0.485   4.9795   3.9655   0.9294
 T42  C2    C  CH2   0  -0.116   3.9902   3.5161   0.0400
 T42  C4    C  CH2   0  -0.535   1.5478   2.9823  -0.1699
 T42  C5    C  CH1   0  -0.282   0.2130   2.7957   0.5557
 T42  B     B  B     0   0.538  -0.4028   4.1934   1.0383
 T42  O1A   O  OH1   0  -0.616  -0.9430   5.0731   0.1514
 T42  O1B   O  OH1   0  -0.608  -0.2914   4.6490   2.3146
 T42  N6    N  NH1   0  -0.682  -0.7165   2.1127  -0.3321
 T42  H11   H  HCH1  0   0.281  -0.8474  -0.3333   0.2279
 T42  H12   H  HCH1  0   0.291  -2.1416  -2.6801  -1.1158
 T42  HN3   H  HNH1  0   0.365   0.8252  -2.0356  -1.4594
 T42  H14   H  HCH1  0   0.229   1.2266  -2.4516   0.9809
 T42  HO4   H  HOH1  0   0.444   1.4555   0.3274   0.8474
 T42  H22   H  HCR6  0   0.253  -0.3707  -4.1863  -1.4280
 T42  H23   H  HCR6  0   0.257   0.9863  -5.9965  -0.4781
 T42  H24   H  HCR6  0   0.257   1.0979  -6.3113   1.9794
 T42  H25   H  HCR6  0   0.257  -0.1921  -4.8035   3.4595
 T42  H26   H  HCR6  0   0.260  -1.5202  -2.9828   2.5212
 T42  H32   H  HCR6  0   0.246  -4.3623  -2.6338  -0.7153
 T42  H33   H  HCR6  0   0.250  -6.3179  -1.7831   0.5109
 T42  H34   H  HCR6  0   0.251  -6.0076  -0.3971   2.5389
 T42  H35   H  HCR6  0   0.248  -3.7149   0.1431   3.3103
 T42  H36   H  HCR6  0   0.255  -1.7711  -0.6914   2.0880
 T42  H421  H  HCH2  0   0.210   3.9098  -1.7984   1.7462
 T42  H422  H  HCH2  0   0.244   3.2232  -3.3390   1.2136
 T42  H431  H  HCH2  0   0.238   5.6963  -3.2131   0.8848
 T42  H432  H  HCH2  0   0.201   4.7958  -3.5310  -0.6074
 T42  H451  H  HCH2  0   0.236   5.2887  -0.1226  -1.6891
 T42  H452  H  HCH2  0   0.205   4.5465  -1.6589  -2.1663
 T42  H461  H  HCH2  0   0.258   2.8095  -0.1379  -1.4108
 T42  H462  H  HCH2  0   0.199   3.6751   0.1806   0.1043
 T42  HA8   H  HCR5  0   0.265  -4.7795   2.1822  -0.5160
 T42  HB8   H  HCR5  0   0.261  -5.6185   0.6756  -2.6080
 T42  HC8   H  HCR5  0   0.298  -3.4844  -0.7614  -3.3976
 T42  H11A  H  HCH3  0   0.202   6.5809   3.0153   0.0009
 T42  H12A  H  HCH3  0   0.204   6.2924   4.6850  -0.5173
 T42  H13   H  HCH3  0   0.234   6.9609   4.3598   1.0924
 T42  H21   H  HCH2  0   0.201   3.9215   4.1797  -0.8348
 T42  H22A  H  HCH2  0   0.188   4.2444   2.5163  -0.3465
 T42  H31   H  HCH2  0   0.231   2.7329   2.7923   1.6186
 T42  H32A  H  HCH2  0   0.250   2.4190   4.4570   1.1503
 T42  H41   H  HCH2  0   0.260   1.4295   3.6797  -1.0050
 T42  H42   H  HCH2  0   0.229   1.8497   2.0292  -0.6248
 T42  H5    H  HCH1  0   0.239   0.3851   2.1525   1.4304
 T42  HOA   H  HOH1  0   0.470  -0.9943   4.7331  -0.7469
 T42  HOB   H  HOH1  0   0.476   0.0848   4.0015   2.9167
 T42  HN6   H  HNH1  0   0.414  -0.4106   1.8576  -1.2581
 T42  C7    C  C     0   0.525  -1.9999   1.9504   0.0428
 T42  C3    C  CH2   0  -0.483   2.6562   3.4643   0.7579

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
 T42  C1   O2    single    1.404  0.020  1.404
 T42  C1   H11A  single    0.970  0.020  1.090
 T42  C1   H12A  single    0.970  0.020  1.090
 T42  C1   H13   single    0.970  0.020  1.090
 T42  O2   C2    single    1.404  0.020  1.404
 T42  C2   C3    single    1.516  0.020  1.516
 T42  C2   H21   single    0.970  0.020  1.090
 T42  C2   H22A  single    0.970  0.020  1.090
 T42  C3   C4    single    1.524  0.020  1.524
 T42  C3   H31   single    0.970  0.020  1.090
 T42  C3   H32A  single    0.970  0.020  1.090
 T42  C4   C5    single    1.531  0.020  1.531
 T42  C4   H41   single    0.970  0.020  1.090
 T42  C4   H42   single    0.970  0.020  1.090
 T42  C5   B     single    1.602  0.020  1.602
 T42  C5   N6    single    1.456  0.020  1.456
 T42  C5   H5    single    0.970  0.020  1.090
 T42  B    O1A   single    1.361  0.020  1.361
 T42  B    O1B   single    1.360  0.020  1.360
 T42  O1A  HOA   single    0.850  0.020  0.980
 T42  O1B  HOB   single    0.850  0.020  0.980
 T42  N6   C7    single    1.347  0.020  1.347
 T42  N6   HN6   single    0.860  0.020  1.020
 T42  C7   O7    double    1.226  0.020  1.226
 T42  C7   C8    single    1.469  0.020  1.469
 T42  C8   C8A   aromatic  1.367  0.020  1.367
 T42  C8   N9    aromatic  1.390  0.020  1.390
 T42  C8A  C8B   aromatic  1.416  0.020  1.416
 T42  C8A  HA8   single    0.930  0.020  1.080
 T42  C8B  C8C   aromatic  1.362  0.020  1.362
 T42  C8B  HB8   single    0.930  0.020  1.080
 T42  C8C  N9    aromatic  1.378  0.020  1.378
 T42  C8C  HC8   single    0.930  0.020  1.080
 T42  N9   C10   single    1.410  0.020  1.410
 T42  C10  O10   double    1.202  0.020  1.202
 T42  C10  C11   single    1.518  0.020  1.518
 T42  C11  C12   single    1.592  0.020  1.592
 T42  C11  N13   single    1.433  0.020  1.433
 T42  C11  H11   single    0.970  0.020  1.090
 T42  C12  C21   single    1.513  0.020  1.513
 T42  C12  C31   single    1.510  0.020  1.510
 T42  C12  H12   single    0.970  0.020  1.090
 T42  N13  C14   single    1.444  0.020  1.444
 T42  N13  HN3   single    0.890  0.020  1.040
 T42  C14  O14   single    1.408  0.020  1.408
 T42  C14  N41   single    1.434  0.020  1.434
 T42  C14  H14   single    0.970  0.020  1.090
 T42  O14  HO4   single    0.850  0.020  0.980
 T42  C21  C22   aromatic  1.395  0.020  1.395
 T42  C21  C26   aromatic  1.392  0.020  1.392
 T42  C22  C23   aromatic  1.387  0.020  1.387
 T42  C22  H22   single    0.930  0.020  1.080
 T42  C23  C24   aromatic  1.389  0.020  1.389
 T42  C23  H23   single    0.930  0.020  1.080
 T42  C24  C25   aromatic  1.388  0.020  1.388
 T42  C24  H24   single    0.930  0.020  1.080
 T42  C25  C26   aromatic  1.389  0.020  1.389
 T42  C25  H25   single    0.930  0.020  1.080
 T42  C26  H26   single    0.930  0.020  1.080
 T42  C31  C32   aromatic  1.391  0.020  1.391
 T42  C31  C36   aromatic  1.395  0.020  1.395
 T42  C32  C33   aromatic  1.388  0.020  1.388
 T42  C32  H32   single    0.930  0.020  1.080
 T42  C33  C34   aromatic  1.387  0.020  1.387
 T42  C33  H33   single    0.930  0.020  1.080
 T42  C34  C35   aromatic  1.388  0.020  1.388
 T42  C34  H34   single    0.930  0.020  1.080
 T42  C35  C36   aromatic  1.386  0.020  1.386
 T42  C35  H35   single    0.930  0.020  1.080
 T42  C36  H36   single    0.930  0.020  1.080
 T42  N41  C42   single    1.452  0.020  1.452
 T42  N41  C46   single    1.453  0.020  1.453
 T42  C42  C43   single    1.517  0.020  1.517
 T42  C42  H421  single    0.970  0.020  1.090
 T42  C42  H422  single    0.970  0.020  1.090
 T42  C43  O44   single    1.411  0.020  1.411
 T42  C43  H431  single    0.970  0.020  1.090
 T42  C43  H432  single    0.970  0.020  1.090
 T42  O44  C45   single    1.410  0.020  1.410
 T42  C45  C46   single    1.517  0.020  1.517
 T42  C45  H451  single    0.970  0.020  1.090
 T42  C45  H452  single    0.970  0.020  1.090
 T42  C46  H461  single    0.970  0.020  1.090
 T42  C46  H462  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
 T42  N9    C10  C11   117.74  3.000
 T42  C11   C10  O10   122.30  3.000
 T42  N9    C10  O10   119.35  3.000
 T42  H11   C11  N13   107.60  3.000
 T42  H11   C11  C12   106.88  3.000
 T42  N13   C11  C12   119.62  3.000
 T42  H11   C11  C10   110.59  3.000
 T42  N13   C11  C10   108.08  3.000
 T42  C12   C11  C10   103.95  3.000
 T42  H12   C12  C31   106.84  3.000
 T42  H12   C12  C21   104.88  3.000
 T42  C31   C12  C21   114.82  3.000
 T42  H12   C12  C11   107.69  3.000
 T42  C31   C12  C11   110.18  3.000
 T42  C21   C12  C11   111.92  3.000
 T42  HN3   N13  C14   110.43  3.000
 T42  HN3   N13  C11   113.84  3.000
 T42  C14   N13  C11   119.51  3.000
 T42  H14   C14  N41   106.43  3.000
 T42  H14   C14  O14   104.03  3.000
 T42  N41   C14  O14   115.51  3.000
 T42  H14   C14  N13   114.03  3.000
 T42  N41   C14  N13   107.20  3.000
 T42  O14   C14  N13   109.79  3.000
 T42  HO4   O14  C14   108.18  3.000
 T42  C26   C21  C22   118.28  3.000
 T42  C26   C21  C12   123.84  3.000
 T42  C22   C21  C12   117.86  3.000
 T42  H22   C22  C23   119.22  3.000
 T42  H22   C22  C21   119.65  3.000
 T42  C23   C22  C21   121.14  3.000
 T42  H23   C23  C24   120.19  3.000
 T42  H23   C23  C22   119.79  3.000
 T42  C24   C23  C22   120.01  3.000
 T42  H24   C24  C25   120.29  3.000
 T42  H24   C24  C23   120.34  3.000
 T42  C25   C24  C23   119.37  3.000
 T42  H25   C25  C26   119.50  3.000
 T42  H25   C25  C24   120.06  3.000
 T42  C26   C25  C24   120.44  3.000
 T42  H26   C26  C25   118.69  3.000
 T42  H26   C26  C21   120.60  3.000
 T42  C25   C26  C21   120.72  3.000
 T42  C36   C31  C32   118.40  3.000
 T42  C36   C31  C12   121.94  3.000
 T42  C32   C31  C12   119.66  3.000
 T42  H32   C32  C33   119.64  3.000
 T42  H32   C32  C31   119.42  3.000
 T42  C33   C32  C31   120.93  3.000
 T42  H33   C33  C34   120.15  3.000
 T42  H33   C33  C32   119.73  3.000
 T42  C34   C33  C32   120.12  3.000
 T42  H34   C34  C35   120.24  3.000
 T42  H34   C34  C33   120.23  3.000
 T42  C35   C34  C33   119.53  3.000
 T42  H35   C35  C36   119.59  3.000
 T42  H35   C35  C34   120.26  3.000
 T42  C36   C35  C34   120.15  3.000
 T42  H36   C36  C35   118.83  3.000
 T42  H36   C36  C31   120.31  3.000
 T42  C35   C36  C31   120.86  3.000
 T42  C46   N41  C42   110.84  3.000
 T42  C46   N41  C14   115.84  3.000
 T42  C42   N41  C14   114.05  3.000
 T42  H422  C42  H421  107.47  3.000
 T42  H422  C42  C43   108.57  3.000
 T42  H421  C42  C43   109.58  3.000
 T42  H422  C42  N41   109.29  3.000
 T42  H421  C42  N41   112.52  3.000
 T42  C43   C42  N41   109.33  3.000
 T42  H432  C43  H431  107.99  3.000
 T42  H432  C43  O44   110.39  3.000
 T42  H431  C43  O44   107.43  3.000
 T42  H432  C43  C42   109.16  3.000
 T42  H431  C43  C42   110.09  3.000
 T42  O44   C43  C42   111.71  3.000
 T42  C45   O44  C43   111.02  3.000
 T42  H452  C45  H451  107.97  3.000
 T42  H452  C45  C46   109.18  3.000
 T42  H451  C45  C46   110.07  3.000
 T42  H452  C45  O44   110.64  3.000
 T42  H451  C45  O44   107.45  3.000
 T42  C46   C45  O44   111.47  3.000
 T42  H462  C46  H461  107.79  3.000
 T42  H462  C46  C45   108.64  3.000
 T42  H461  C46  C45   109.05  3.000
 T42  H462  C46  N41   111.93  3.000
 T42  H461  C46  N41   109.96  3.000
 T42  C45   C46  N41   109.42  3.000
 T42  N9    C8   C8A   107.59  3.000
 T42  N9    C8   C7    126.47  3.000
 T42  C8A   C8   C7    124.68  3.000
 T42  HA8   C8A  C8B   126.89  3.000
 T42  HA8   C8A  C8    125.00  3.000
 T42  C8B   C8A  C8    108.03  3.000
 T42  HB8   C8B  C8C   125.73  3.000
 T42  HB8   C8B  C8A   126.91  3.000
 T42  C8C   C8B  C8A   107.35  3.000
 T42  HC8   C8C  N9    120.77  3.000
 T42  HC8   C8C  C8B   130.45  3.000
 T42  N9    C8C  C8B   108.61  3.000
 T42  C8C   N9   C8    108.41  3.000
 T42  C8C   N9   C10   120.46  3.000
 T42  C8    N9   C10   129.91  3.000
 T42  H13   C1   H12A  108.41  3.000
 T42  H13   C1   H11A  108.38  3.000
 T42  H12A  C1   H11A  107.77  3.000
 T42  H13   C1   O2    108.06  3.000
 T42  H12A  C1   O2    112.11  3.000
 T42  H11A  C1   O2    111.99  3.000
 T42  C2    O2   C1    112.59  3.000
 T42  H22A  C2   H21   106.44  3.000
 T42  H22A  C2   C3    109.76  3.000
 T42  H21   C2   C3    110.01  3.000
 T42  H22A  C2   O2    110.49  3.000
 T42  H21   C2   O2    110.77  3.000
 T42  C3    C2   O2    109.33  3.000
 T42  H42   C4   H41   105.46  3.000
 T42  H42   C4   C5    109.28  3.000
 T42  H41   C4   C5    110.19  3.000
 T42  H42   C4   C3    109.07  3.000
 T42  H41   C4   C3    109.98  3.000
 T42  C5    C4   C3    112.60  3.000
 T42  H5    C5   N6    108.10  3.000
 T42  H5    C5   B     109.33  3.000
 T42  N6    C5   B     110.35  3.000
 T42  H5    C5   C4    108.18  3.000
 T42  N6    C5   C4    108.96  3.000
 T42  B     C5   C4    111.82  3.000
 T42  O1B   B    O1A   115.32  3.000
 T42  O1B   B    C5    122.93  3.000
 T42  O1A   B    C5    121.35  3.000
 T42  HOA   O1A  B     113.66  3.000
 T42  HOB   O1B  B     113.24  3.000
 T42  HN6   N6   C5    119.03  3.000
 T42  HN6   N6   C7    120.96  3.000
 T42  C5    N6   C7    119.68  3.000
 T42  N6    C7   C8    117.67  3.000
 T42  C8    C7   O7    121.21  3.000
 T42  N6    C7   O7    121.09  3.000
 T42  H32A  C3   H31   106.88  3.000
 T42  H32A  C3   C4    110.36  3.000
 T42  H31   C3   C4    109.61  3.000
 T42  H32A  C3   C2    109.26  3.000
 T42  H31   C3   C2    109.37  3.000
 T42  C4    C3   C2    111.26  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
 T42  CONST_01  C24   C23  C22  C21     0.00   0.0  0
 T42  CONST_02  C24   C25  C26  C21     0.00   0.0  0
 T42  CONST_03  C25   C26  C21  C22     0.00   0.0  0
 T42  CONST_04  C25   C24  C23  C22     0.00   0.0  0
 T42  CONST_05  C26   C21  C22  C23     0.00   0.0  0
 T42  CONST_06  C26   C25  C24  C23     0.00   0.0  0
 T42  CONST_07  C34   C33  C32  C31     0.00   0.0  0
 T42  CONST_08  C34   C35  C36  C31     0.00   0.0  0
 T42  CONST_09  C35   C36  C31  C32     0.00   0.0  0
 T42  CONST_10  C35   C34  C33  C32     0.00   0.0  0
 T42  CONST_11  C36   C31  C32  C33     0.00   0.0  0
 T42  CONST_12  C36   C35  C34  C33     0.00   0.0  0
 T42  CONST_13  C8C   C8B  C8A  C8      0.00   0.0  0
 T42  CONST_14  C8B   C8C  N9   C8      0.00   0.0  0
 T42  CONST_15  C8C   N9   C8   C8A     0.00   0.0  0
 T42  CONST_16  N9    C8C  C8B  C8A     0.00   0.0  0
 T42  CONST_17  N9    C8   C8A  C8B     0.00   0.0  0
 T42  CONST_18  C8A   C8   N9   C10   180.00   0.0  0
 T42  CONST_19  C8B   C8C  N9   C10   180.00   0.0  0
 T42  CONST_20  C23   C22  C21  C12   180.00   0.0  0
 T42  CONST_21  C25   C26  C21  C12   180.00   0.0  0
 T42  CONST_22  C33   C32  C31  C12   180.00   0.0  0
 T42  CONST_23  C35   C36  C31  C12   180.00   0.0  0
 T42  CONST_24  C8B   C8A  C8   C7    180.00   0.0  0
 T42  CONST_25  C8C   N9   C8   C7    180.00   0.0  0
 T42  CONST_26  H23   C23  C22  C21   180.00   0.0  0
 T42  CONST_27  H25   C25  C26  C21   180.00   0.0  0
 T42  CONST_28  H26   C26  C21  C22   180.00   0.0  0
 T42  CONST_29  H24   C24  C23  C22   180.00   0.0  0
 T42  CONST_30  H22   C22  C23  C24   180.00   0.0  0
 T42  CONST_31  H33   C33  C32  C31   180.00   0.0  0
 T42  CONST_32  H35   C35  C36  C31   180.00   0.0  0
 T42  CONST_33  H36   C36  C31  C32   180.00   0.0  0
 T42  CONST_34  H34   C34  C33  C32   180.00   0.0  0
 T42  CONST_35  H32   C32  C33  C34   180.00   0.0  0
 T42  CONST_36  HB8   C8B  C8A  C8    180.00   0.0  0
 T42  CONST_37  HC8   C8C  N9   C8    180.00   0.0  0
 T42  CONST_38  HA8   C8A  C8B  C8C   180.00   0.0  0
 T42  CONST_44  C5    N6   C7   C8    180.00   0.0  0
 T42  CONST_45  HN6   N6   C7   C8      0.00   0.0  0
 T42  CONST_46  C5    N6   C7   O7      0.00   0.0  0
 T42  Var_01    O44   C43  C42  N41    56.69  30.0  1
 T42  Var_02    O44   C45  C46  N41   -57.06  30.0  1
 T42  Var_03    C45   C46  N41  C42    56.71  30.0  1
 T42  Var_04    C46   N41  C42  C43   -56.44  30.0  1
 T42  Var_05    C46   C45  O44  C43    57.72  30.0  1
 T42  Var_06    C32   C31  C12  C21  -105.78  30.0  2
 T42  Var_07    C31   C12  C21  C22   153.97  30.0  2
 T42  Var_08    C3    C2   O2   C1    178.40  30.0  3
 T42  Var_09    C4    C3   C2   O2    179.94  30.0  3
 T42  Var_10    C5    C4   C3   C2    174.75  30.0  3
 T42  Var_11    H11A  C1   O2   C2    -60.59  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
 T42  chir_01  C11  C10  C12  N13  negativ
 T42  chir_02  C14  O14  N13  N41  negativ
 T42  chir_03  C5   C4   B    N6   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
 T42  plan-1  C10  0.020
 T42  plan-1  O10  0.020
 T42  plan-1  C11  0.020
 T42  plan-1  O7   0.020
 T42  plan-1  C8   0.020
 T42  plan-1  C8A  0.020
 T42  plan-1  C8B  0.020
 T42  plan-1  C8C  0.020
 T42  plan-1  N9   0.020
 T42  plan-1  C5   0.020
 T42  plan-1  N6   0.020
 T42  plan-1  HA8  0.020
 T42  plan-1  HB8  0.020
 T42  plan-1  HC8  0.020
 T42  plan-1  HN6  0.020
 T42  plan-1  C7   0.020
 T42  plan-2  C12  0.020
 T42  plan-2  C21  0.020
 T42  plan-2  C22  0.020
 T42  plan-2  C23  0.020
 T42  plan-2  C24  0.020
 T42  plan-2  C25  0.020
 T42  plan-2  C26  0.020
 T42  plan-2  H22  0.020
 T42  plan-2  H23  0.020
 T42  plan-2  H24  0.020
 T42  plan-2  H25  0.020
 T42  plan-2  H26  0.020
 T42  plan-3  C12  0.020
 T42  plan-3  C31  0.020
 T42  plan-3  C32  0.020
 T42  plan-3  C33  0.020
 T42  plan-3  C34  0.020
 T42  plan-3  C35  0.020
 T42  plan-3  C36  0.020
 T42  plan-3  H32  0.020
 T42  plan-3  H33  0.020
 T42  plan-3  H34  0.020
 T42  plan-3  H35  0.020
 T42  plan-3  H36  0.020

