# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 06:48:43 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: {1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl [(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(COC(=O)N[C@H]4[C@H](O)Cc5ccccc45)nn3
#
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
 AB2  AB2  '{1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl [(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate'  ligand  88  47  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AB2
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
 AB2  C1    C  CH3   0  -0.442  -2.3711   6.0634   0.4660
 AB2  O1    O  O2    0  -0.459  -2.3298   5.0142  -0.4858
 AB2  C2    C  CR6   0   0.403  -3.0601   3.9160  -0.2683
 AB2  C3    C  CR16  0  -0.330  -2.9664   2.9096  -1.2362
 AB2  C4    C  CR16  0  -0.229  -3.6765   1.7377  -1.0937
 AB2  C5    C  CR6   0  -0.200  -4.4910   1.5481   0.0206
 AB2  C6    C  CR16  0  -0.230  -4.6107   2.5531   0.9697
 AB2  C7    C  CR16  0  -0.374  -3.8951   3.7326   0.8339
 AB2  S1    S  S     0   1.376  -5.3687   0.0279   0.2266
 AB2  O2    O  OS    0  -0.654  -5.4535  -0.6161  -1.0762
 AB2  O3    O  OS    0  -0.648  -6.5873   0.3479   0.9545
 AB2  N1    N  N     0  -0.578  -4.4671  -0.9540   1.1864
 AB2  C8    C  CH2   0  -0.289  -4.3602  -0.6286   2.6094
 AB2  C9    C  CH1   0  -0.229  -5.4324  -1.2628   3.4930
 AB2  C10   C  CH3   0  -0.664  -5.4725  -2.7779   3.3415
 AB2  C11   C  CH3   0  -0.659  -5.1729  -0.8608   4.9411
 AB2  C12   C  CH2   0  -0.336  -3.5537  -1.9227   0.5990
 AB2  C13   C  CH1   0   0.011  -2.2537  -1.3241   0.0639
 AB2  O4    O  OH1   0  -0.643  -1.5508  -0.5826   1.0243
 AB2  C14   C  CH1   0  -0.091  -1.3960  -2.4099  -0.6096
 AB2  C15   C  CH2   0  -0.578  -0.6990  -3.3682   0.3611
 AB2  C16   C  CR6   0   0.158   0.0733  -4.4325  -0.3687
 AB2  C17   C  CR16  0  -0.306   1.4530  -4.3387  -0.5218
 AB2  C18   C  CR16  0  -0.238   2.1568  -5.3075  -1.2257
 AB2  C19   C  CR16  0  -0.270   1.4865  -6.3862  -1.7854
 AB2  C20   C  CR16  0  -0.240   0.1089  -6.4904  -1.6364
 AB2  C21   C  CR16  0  -0.299  -0.5899  -5.5196  -0.9337
 AB2  N2    N  NR5   0  -0.262  -0.4212  -1.7971  -1.4958
 AB2  C22   C  CR15  0  -0.090   0.5964  -0.9683  -1.1930
 AB2  C23   C  CR5   0   0.112   1.1857  -0.7189  -2.4039
 AB2  C24   C  CH2   0  -0.204   2.3503   0.1431  -2.7427
 AB2  O5    O  O2    0  -0.489   2.8575   0.6420  -1.5147
 AB2  C25   C  C     0   0.786   3.8766   1.5090  -1.5881
 AB2  O6    O  O     0  -0.513   4.3815   1.8660  -2.6321
 AB2  N3    N  NH1   0  -0.664   4.2355   1.9319  -0.3642
 AB2  C26   C  CR15  0  -0.201   5.3998   2.7733  -0.1636
 AB2  C27   C  CR15  0   0.016   5.3272   3.4739   1.2070
 AB2  O7    O  OH1   0  -0.666   6.0508   4.6736   1.0623
 AB2  C28   C  CH2   0  -0.531   6.0318   2.5060   2.1706
 AB2  C29   C  CR56  0   0.091   7.0237   1.8070   1.2839
 AB2  C30   C  CR16  0  -0.327   8.1483   1.0751   1.6300
 AB2  C31   C  CR16  0  -0.255   8.9173   0.5061   0.6192
 AB2  C32   C  CR16  0  -0.260   8.5640   0.6672  -0.7168
 AB2  C33   C  CR16  0  -0.318   7.4332   1.4001  -1.0629
 AB2  C34   C  CR56  0   0.145   6.6726   1.9662  -0.0527
 AB2  N4    N  N     0  -0.324   0.5070  -1.3997  -3.3491
 AB2  N5    N  N     0  -0.091  -0.4573  -2.0469  -2.7913
 AB2  H11   H  HCH3  0   0.266  -1.6940   6.8323   0.1039
 AB2  H12   H  HCH3  0   0.236  -3.3729   6.4894   0.5562
 AB2  H13A  H  HCH3  0   0.236  -2.0355   5.7295   1.4504
 AB2  H3    H  HCR6  0   0.278  -2.3371   3.0610  -2.1038
 AB2  H4    H  HCR6  0   0.284  -3.6044   0.9848  -1.8667
 AB2  H6    H  HCR6  0   0.284  -5.2702   2.4433   1.8201
 AB2  H7    H  HCR6  0   0.294  -4.0106   4.4937   1.5925
 AB2  H81   H  HCH2  0   0.249  -3.3776  -0.9623   2.9463
 AB2  H82   H  HCH2  0   0.256  -4.3512   0.4558   2.7504
 AB2  H9    H  HCH1  0   0.234  -6.4028  -0.8603   3.1934
 AB2  H101  H  HCH3  0   0.213  -4.5167  -3.2308   3.6188
 AB2  H102  H  HCH3  0   0.235  -6.2390  -3.2083   3.9877
 AB2  H103  H  HCH3  0   0.233  -5.7043  -3.0763   2.3183
 AB2  H111  H  HCH3  0   0.228  -5.1604   0.2242   5.0610
 AB2  H112  H  HCH3  0   0.233  -5.9461  -1.2570   5.6003
 AB2  H113  H  HCH3  0   0.217  -4.2119  -1.2456   5.2909
 AB2  H121  H  HCH2  0   0.272  -3.3533  -2.6610   1.3782
 AB2  H122  H  HCH2  0   0.284  -4.0538  -2.4664  -0.2016
 AB2  H13   H  HCH1  0   0.257  -2.5057  -0.6117  -0.7241
 AB2  HO4   H  HOH1  0   0.456  -1.3300  -1.1470   1.7734
 AB2  H14   H  HCH1  0   0.297  -2.0493  -2.9826  -1.2720
 AB2  H151  H  HCH2  0   0.267  -0.0275  -2.8184   1.0254
 AB2  H152  H  HCH2  0   0.284  -1.4570  -3.8352   0.9945
 AB2  H17   H  HCR6  0   0.245   1.9869  -3.5048  -0.0819
 AB2  H18   H  HCR6  0   0.255   3.2304  -5.2200  -1.3332
 AB2  H19   H  HCR6  0   0.255   2.0336  -7.1444  -2.3306
 AB2  H20   H  HCR6  0   0.255  -0.4211  -7.3315  -2.0646
 AB2  H21   H  HCR6  0   0.248  -1.6643  -5.6112  -0.8188
 AB2  H22   H  HCR5  0   0.308   0.8123  -0.6373  -0.1935
 AB2  H241  H  HCH2  0   0.258   3.1109  -0.4339  -3.2753
 AB2  H242  H  HCH2  0   0.258   2.0398   0.9613  -3.3975
 AB2  HN3   H  HNH1  0   0.404   3.8195   1.4826   0.4375
 AB2  H26   H  HCR5  0   0.282   5.4296   3.5114  -0.9662
 AB2  H27   H  HCR5  0   0.233   4.2892   3.6680   1.5030
 AB2  HO7   H  HOH1  0   0.454   6.1804   5.0582   1.9348
 AB2  H281  H  HCH2  0   0.266   6.4862   3.0254   3.0174
 AB2  H282  H  HCH2  0   0.260   5.3211   1.7907   2.5964
 AB2  H30   H  HCR6  0   0.250   8.4333   0.9507   2.6676
 AB2  H31   H  HCR6  0   0.255   9.8038  -0.0606   0.8742
 AB2  H32   H  HCR6  0   0.254   9.1774   0.2247  -1.4912
 AB2  H33   H  HCR6  0   0.251   7.1591   1.5284  -2.1023

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
 AB2  C1   O1    single    1.417  0.020  1.417
 AB2  C1   H11   single    0.970  0.020  1.090
 AB2  C1   H12   single    0.970  0.020  1.090
 AB2  C1   H13A  single    0.970  0.020  1.090
 AB2  O1   C2    single    1.337  0.020  1.337
 AB2  C2   C3    aromatic  1.399  0.020  1.399
 AB2  C2   C7    aromatic  1.395  0.020  1.395
 AB2  C3   C4    aromatic  1.378  0.020  1.378
 AB2  C3   H3    single    0.930  0.020  1.080
 AB2  C4   C5    aromatic  1.393  0.020  1.393
 AB2  C4   H4    single    0.930  0.020  1.080
 AB2  C5   C6    aromatic  1.387  0.020  1.387
 AB2  C5   S1    single    1.768  0.020  1.768
 AB2  C6   C7    aromatic  1.386  0.020  1.386
 AB2  C6   H6    single    0.930  0.020  1.080
 AB2  C7   H7    single    0.930  0.020  1.080
 AB2  S1   O2    double    1.456  0.020  1.456
 AB2  S1   O3    double    1.455  0.020  1.455
 AB2  S1   N1    single    1.643  0.020  1.643
 AB2  N1   C8    single    1.464  0.020  1.464
 AB2  N1   C12   single    1.455  0.020  1.455
 AB2  C8   C9    single    1.527  0.020  1.527
 AB2  C8   H81   single    0.970  0.020  1.090
 AB2  C8   H82   single    0.970  0.020  1.090
 AB2  C9   C10   single    1.523  0.020  1.523
 AB2  C9   C11   single    1.525  0.020  1.525
 AB2  C9   H9    single    0.970  0.020  1.090
 AB2  C10  H101  single    0.970  0.020  1.090
 AB2  C10  H102  single    0.970  0.020  1.090
 AB2  C10  H103  single    0.970  0.020  1.090
 AB2  C11  H111  single    0.970  0.020  1.090
 AB2  C11  H112  single    0.970  0.020  1.090
 AB2  C11  H113  single    0.970  0.020  1.090
 AB2  C12  C13   single    1.528  0.020  1.528
 AB2  C12  H121  single    0.970  0.020  1.090
 AB2  C12  H122  single    0.970  0.020  1.090
 AB2  C13  O4    single    1.402  0.020  1.402
 AB2  C13  C14   single    1.539  0.020  1.539
 AB2  C13  H13   single    0.970  0.020  1.090
 AB2  O4   HO4   single    0.850  0.020  0.980
 AB2  C14  C15   single    1.532  0.020  1.532
 AB2  C14  N2    single    1.453  0.020  1.453
 AB2  C14  H14   single    0.970  0.020  1.090
 AB2  C15  C16   single    1.504  0.020  1.504
 AB2  C15  H151  single    0.970  0.020  1.090
 AB2  C15  H152  single    0.970  0.020  1.090
 AB2  C16  C17   aromatic  1.391  0.020  1.391
 AB2  C16  C21   aromatic  1.393  0.020  1.393
 AB2  C17  C18   aromatic  1.389  0.020  1.389
 AB2  C17  H17   single    0.930  0.020  1.080
 AB2  C18  C19   aromatic  1.388  0.020  1.388
 AB2  C18  H18   single    0.930  0.020  1.080
 AB2  C19  C20   aromatic  1.390  0.020  1.390
 AB2  C19  H19   single    0.930  0.020  1.080
 AB2  C20  C21   aromatic  1.387  0.020  1.387
 AB2  C20  H20   single    0.930  0.020  1.080
 AB2  C21  H21   single    0.930  0.020  1.080
 AB2  N2   C22   aromatic  1.347  0.020  1.347
 AB2  N2   N5    aromatic  1.320  0.020  1.320
 AB2  C22  C23   aromatic  1.370  0.020  1.370
 AB2  C22  H22   single    0.930  0.020  1.080
 AB2  C23  C24   single    1.488  0.020  1.488
 AB2  C23  N4    aromatic  1.348  0.020  1.348
 AB2  C24  O5    single    1.419  0.020  1.419
 AB2  C24  H241  single    0.970  0.020  1.090
 AB2  C24  H242  single    0.970  0.020  1.090
 AB2  O5   C25   single    1.340  0.020  1.340
 AB2  C25  O6    double    1.213  0.020  1.213
 AB2  C25  N3    single    1.344  0.020  1.344
 AB2  N3   C26   single    1.450  0.020  1.450
 AB2  N3   HN3   single    0.860  0.020  1.020
 AB2  C26  C27   single    1.541  0.020  1.541
 AB2  C26  C34   single    1.511  0.020  1.511
 AB2  C26  H26   single    0.970  0.020  1.090
 AB2  C27  O7    single    1.409  0.020  1.409
 AB2  C27  C28   single    1.537  0.020  1.537
 AB2  C27  H27   single    0.970  0.020  1.090
 AB2  O7   HO7   single    0.850  0.020  0.980
 AB2  C28  C29   single    1.503  0.020  1.503
 AB2  C28  H281  single    0.970  0.020  1.090
 AB2  C28  H282  single    0.970  0.020  1.090
 AB2  C29  C30   aromatic  1.386  0.020  1.386
 AB2  C29  C34   aromatic  1.391  0.020  1.391
 AB2  C30  C31   aromatic  1.392  0.020  1.392
 AB2  C30  H30   single    0.930  0.020  1.080
 AB2  C31  C32   aromatic  1.391  0.020  1.391
 AB2  C31  H31   single    0.930  0.020  1.080
 AB2  C32  C33   aromatic  1.391  0.020  1.391
 AB2  C32  H32   single    0.930  0.020  1.080
 AB2  C33  C34   aromatic  1.385  0.020  1.385
 AB2  C33  H33   single    0.930  0.020  1.080
 AB2  N4   N5    aromatic  1.288  0.020  1.288

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
 AB2  H13A  C1   H12   109.06  3.000
 AB2  H13A  C1   H11   108.97  3.000
 AB2  H12   C1   H11   108.85  3.000
 AB2  H13A  C1   O1    111.72  3.000
 AB2  H12   C1   O1    111.77  3.000
 AB2  H11   C1   O1    106.37  3.000
 AB2  C2    O1   C1    118.88  3.000
 AB2  C7    C2   C3    119.48  3.000
 AB2  C7    C2   O1    124.31  3.000
 AB2  C3    C2   O1    116.21  3.000
 AB2  H3    C3   C4    120.10  3.000
 AB2  H3    C3   C2    119.52  3.000
 AB2  C4    C3   C2    120.37  3.000
 AB2  H4    C4   C5    121.06  3.000
 AB2  H4    C4   C3    118.94  3.000
 AB2  C5    C4   C3    119.99  3.000
 AB2  S1    C5   C6    120.03  3.000
 AB2  S1    C5   C4    120.04  3.000
 AB2  C6    C5   C4    119.94  3.000
 AB2  H6    C6   C7    118.56  3.000
 AB2  H6    C6   C5    121.12  3.000
 AB2  C7    C6   C5    120.31  3.000
 AB2  H7    C7   C6    118.37  3.000
 AB2  H7    C7   C2    121.74  3.000
 AB2  C6    C7   C2    119.89  3.000
 AB2  N1    S1   O3    107.39  3.000
 AB2  N1    S1   O2    106.88  3.000
 AB2  O3    S1   O2    119.75  3.000
 AB2  N1    S1   C5    108.04  3.000
 AB2  O3    S1   C5    106.56  3.000
 AB2  O2    S1   C5    107.77  3.000
 AB2  C12   N1   C8    119.64  3.000
 AB2  C12   N1   S1    120.44  3.000
 AB2  C8    N1   S1    118.38  3.000
 AB2  H82   C8   H81   104.83  3.000
 AB2  H82   C8   C9    110.06  3.000
 AB2  H81   C8   C9    109.07  3.000
 AB2  H82   C8   N1    110.27  3.000
 AB2  H81   C8   N1    107.34  3.000
 AB2  C9    C8   N1    114.76  3.000
 AB2  H9    C9   C11   108.33  3.000
 AB2  H9    C9   C10   108.41  3.000
 AB2  C11   C9   C10   111.17  3.000
 AB2  H9    C9   C8    108.18  3.000
 AB2  C11   C9   C8    108.69  3.000
 AB2  C10   C9   C8    111.96  3.000
 AB2  H103  C10  H102  107.37  3.000
 AB2  H103  C10  H101  108.08  3.000
 AB2  H102  C10  H101  107.49  3.000
 AB2  H103  C10  C9    111.78  3.000
 AB2  H102  C10  C9    110.61  3.000
 AB2  H101  C10  C9    111.33  3.000
 AB2  H113  C11  H112  107.58  3.000
 AB2  H113  C11  H111  107.74  3.000
 AB2  H112  C11  H111  107.63  3.000
 AB2  H113  C11  C9    111.15  3.000
 AB2  H112  C11  C9    110.95  3.000
 AB2  H111  C11  C9    111.61  3.000
 AB2  H122  C12  H121  105.73  3.000
 AB2  H122  C12  C13   109.19  3.000
 AB2  H121  C12  C13   111.01  3.000
 AB2  H122  C12  N1    109.92  3.000
 AB2  H121  C12  N1    106.10  3.000
 AB2  C13   C12  N1    114.50  3.000
 AB2  H13   C13  C14   105.85  3.000
 AB2  H13   C13  O4    105.37  3.000
 AB2  C14   C13  O4    113.17  3.000
 AB2  H13   C13  C12   108.17  3.000
 AB2  C14   C13  C12   110.56  3.000
 AB2  O4    C13  C12   113.19  3.000
 AB2  HO4   O4   C13   109.73  3.000
 AB2  H14   C14  N2    104.63  3.000
 AB2  H14   C14  C15   109.17  3.000
 AB2  N2    C14  C15   110.19  3.000
 AB2  H14   C14  C13   107.57  3.000
 AB2  N2    C14  C13   110.08  3.000
 AB2  C15   C14  C13   114.68  3.000
 AB2  H152  C15  H151  106.79  3.000
 AB2  H152  C15  C16   109.58  3.000
 AB2  H151  C15  C16   109.60  3.000
 AB2  H152  C15  C14   108.61  3.000
 AB2  H151  C15  C14   110.49  3.000
 AB2  C16   C15  C14   111.65  3.000
 AB2  C21   C16  C17   118.69  3.000
 AB2  C21   C16  C15   120.30  3.000
 AB2  C17   C16  C15   120.99  3.000
 AB2  H17   C17  C18   119.53  3.000
 AB2  H17   C17  C16   119.73  3.000
 AB2  C18   C17  C16   120.74  3.000
 AB2  H18   C18  C19   120.12  3.000
 AB2  H18   C18  C17   119.77  3.000
 AB2  C19   C18  C17   120.12  3.000
 AB2  H19   C19  C20   120.17  3.000
 AB2  H19   C19  C18   120.23  3.000
 AB2  C20   C19  C18   119.59  3.000
 AB2  H20   C20  C21   119.84  3.000
 AB2  H20   C20  C19   120.08  3.000
 AB2  C21   C20  C19   120.08  3.000
 AB2  H21   C21  C20   119.58  3.000
 AB2  H21   C21  C16   119.64  3.000
 AB2  C20   C21  C16   120.78  3.000
 AB2  N5    N2   C22   110.96  3.000
 AB2  N5    N2   C14   120.04  3.000
 AB2  C22   N2   C14   129.00  3.000
 AB2  H22   C22  C23   132.82  3.000
 AB2  H22   C22  N2    123.39  3.000
 AB2  C23   C22  N2    103.79  3.000
 AB2  N4    C23  C24   121.80  3.000
 AB2  N4    C23  C22   108.14  3.000
 AB2  C24   C23  C22   130.05  3.000
 AB2  H242  C24  H241  107.51  3.000
 AB2  H242  C24  O5    110.90  3.000
 AB2  H241  C24  O5    111.01  3.000
 AB2  H242  C24  C23   110.35  3.000
 AB2  H241  C24  C23   110.47  3.000
 AB2  O5    C24  C23   106.64  3.000
 AB2  C25   O5   C24   116.87  3.000
 AB2  N3    C25  O6    125.45  3.000
 AB2  N3    C25  O5    110.91  3.000
 AB2  O6    C25  O5    123.63  3.000
 AB2  HN3   N3   C26   118.66  3.000
 AB2  HN3   N3   C25   118.26  3.000
 AB2  C26   N3   C25   121.53  3.000
 AB2  H26   C26  C34   113.10  3.000
 AB2  H26   C26  C27   110.37  3.000
 AB2  C34   C26  C27   102.55  3.000
 AB2  H26   C26  N3    108.22  3.000
 AB2  C34   C26  N3    112.11  3.000
 AB2  C27   C26  N3    110.42  3.000
 AB2  H27   C27  C28   112.10  3.000
 AB2  H27   C27  O7    111.30  3.000
 AB2  C28   C27  O7    111.43  3.000
 AB2  H27   C27  C26   111.41  3.000
 AB2  C28   C27  C26   104.46  3.000
 AB2  O7    C27  C26   105.76  3.000
 AB2  HO7   O7   C27   108.45  3.000
 AB2  H282  C28  H281  106.21  3.000
 AB2  H282  C28  C29   110.73  3.000
 AB2  H281  C28  C29   113.83  3.000
 AB2  H282  C28  C27   110.97  3.000
 AB2  H281  C28  C27   112.17  3.000
 AB2  C29   C28  C27   103.04  3.000
 AB2  C34   C29  C30   120.35  3.000
 AB2  C34   C29  C28   110.31  3.000
 AB2  C30   C29  C28   129.34  3.000
 AB2  H30   C30  C31   120.23  3.000
 AB2  H30   C30  C29   120.89  3.000
 AB2  C31   C30  C29   118.88  3.000
 AB2  H31   C31  C32   119.65  3.000
 AB2  H31   C31  C30   119.70  3.000
 AB2  C32   C31  C30   120.65  3.000
 AB2  H32   C32  C33   119.86  3.000
 AB2  H32   C32  C31   119.72  3.000
 AB2  C33   C32  C31   120.42  3.000
 AB2  H33   C33  C34   120.84  3.000
 AB2  H33   C33  C32   120.47  3.000
 AB2  C34   C33  C32   118.69  3.000
 AB2  C33   C34  C29   121.01  3.000
 AB2  C33   C34  C26   128.84  3.000
 AB2  C29   C34  C26   110.13  3.000
 AB2  N5    N4   C23   109.08  3.000
 AB2  N4    N5   N2    108.03  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
 AB2  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 AB2  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 AB2  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 AB2  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 AB2  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 AB2  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 AB2  CONST_07  C19   C18  C17  C16     0.00   0.0  0
 AB2  CONST_08  C19   C20  C21  C16     0.00   0.0  0
 AB2  CONST_09  C20   C21  C16  C17     0.00   0.0  0
 AB2  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 AB2  CONST_11  C21   C16  C17  C18     0.00   0.0  0
 AB2  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 AB2  CONST_13  N4    C23  C22  N2      0.00   0.0  0
 AB2  CONST_14  C23   N4   N5   N2      0.00   0.0  0
 AB2  CONST_15  N4    N5   N2   C22     0.00   0.0  0
 AB2  CONST_16  N5    N4   C23  C22     0.00   0.0  0
 AB2  CONST_17  N5    N2   C22  C23     0.00   0.0  0
 AB2  CONST_18  C32   C31  C30  C29     0.00   0.0  0
 AB2  CONST_19  C32   C33  C34  C29     0.00   0.0  0
 AB2  CONST_20  C33   C34  C29  C30     0.00   0.0  0
 AB2  CONST_21  C33   C32  C31  C30     0.00   0.0  0
 AB2  CONST_22  C34   C29  C30  C31     0.00   0.0  0
 AB2  CONST_23  C34   C33  C32  C31     0.00   0.0  0
 AB2  CONST_24  C4    C3   C2   O1    180.00   0.0  0
 AB2  CONST_25  C6    C7   C2   O1    180.00   0.0  0
 AB2  CONST_26  S1    C5   C4   C3    180.00   0.0  0
 AB2  CONST_27  S1    C5   C6   C7    180.00   0.0  0
 AB2  CONST_28  C23   C22  N2   C14   180.00   0.0  0
 AB2  CONST_29  N4    N5   N2   C14   180.00   0.0  0
 AB2  CONST_30  C18   C17  C16  C15   180.00   0.0  0
 AB2  CONST_31  C20   C21  C16  C15   180.00   0.0  0
 AB2  CONST_32  C24   C23  C22  N2    180.00   0.0  0
 AB2  CONST_33  N5    N4   C23  C24   180.00   0.0  0
 AB2  CONST_34  H4    C4   C3   C2    180.00   0.0  0
 AB2  CONST_35  H6    C6   C7   C2    180.00   0.0  0
 AB2  CONST_36  H7    C7   C2   C3    180.00   0.0  0
 AB2  CONST_37  H3    C3   C4   C5    180.00   0.0  0
 AB2  CONST_38  H18   C18  C17  C16   180.00   0.0  0
 AB2  CONST_39  H20   C20  C21  C16   180.00   0.0  0
 AB2  CONST_40  H21   C21  C16  C17   180.00   0.0  0
 AB2  CONST_41  H19   C19  C18  C17   180.00   0.0  0
 AB2  CONST_42  H17   C17  C18  C19   180.00   0.0  0
 AB2  CONST_43  H33   C33  C34  C26     0.00   0.0  0
 AB2  CONST_44  H30   C30  C29  C28     0.00   0.0  0
 AB2  CONST_45  H31   C31  C30  C29   180.00   0.0  0
 AB2  CONST_46  H32   C32  C31  C30   180.00   0.0  0
 AB2  CONST_47  H22   C22  C23  N4    180.00   0.0  0
 AB2  Var_01    C30   C29  C28  C27   162.43  30.0  1
 AB2  Var_02    C3    C2   O1   C1   -179.33  30.0  2
 AB2  Var_03    O2    S1   C5   C4    -20.08  30.0  2
 AB2  Var_04    C17   C16  C15  C14   100.80  30.0  2
 AB2  Var_05    O5    C24  C23  C22     4.05  30.0  2
 AB2  Var_06    C8    N1   S1   C5     71.80  30.0  3
 AB2  Var_07    C26   N3   C25  O5    173.81  30.0  2
 AB2  Var_08    H11   C1   O1   C2    178.64  30.0  3
 AB2  Var_09    C9    C8   N1   S1     90.13  30.0  3
 AB2  Var_10    C13   C12  N1   S1     76.60  30.0  3
 AB2  Var_11    C10   C9   C8   N1     55.55  30.0  3
 AB2  Var_12    O6    C25  O5   C24    -0.81  30.0  3
 AB2  Var_13    H101  C10  C9   C8     60.07  30.0  3
 AB2  Var_14    H111  C11  C9   C8     57.35  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
 AB2  chir_01  C13  C12  O4   C14  negativ
 AB2  chir_02  C14  N2   C15  C13  negativ
 AB2  chir_03  C26  N3   C27  C34  negativ
 AB2  chir_04  C27  O7   C28  C26  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
 AB2  plan-1  C14  0.020
 AB2  plan-1  N2   0.020
 AB2  plan-1  C22  0.020
 AB2  plan-1  C23  0.020
 AB2  plan-1  C24  0.020
 AB2  plan-1  N4   0.020
 AB2  plan-1  N5   0.020
 AB2  plan-1  H22  0.020
 AB2  plan-2  O1   0.020
 AB2  plan-2  C2   0.020
 AB2  plan-2  C3   0.020
 AB2  plan-2  C4   0.020
 AB2  plan-2  C5   0.020
 AB2  plan-2  C6   0.020
 AB2  plan-2  C7   0.020
 AB2  plan-2  S1   0.020
 AB2  plan-2  H3   0.020
 AB2  plan-2  H4   0.020
 AB2  plan-2  H6   0.020
 AB2  plan-2  H7   0.020
 AB2  plan-3  C26  0.020
 AB2  plan-3  C28  0.020
 AB2  plan-3  C29  0.020
 AB2  plan-3  C30  0.020
 AB2  plan-3  C31  0.020
 AB2  plan-3  C32  0.020
 AB2  plan-3  C33  0.020
 AB2  plan-3  C34  0.020
 AB2  plan-3  H30  0.020
 AB2  plan-3  H31  0.020
 AB2  plan-3  H32  0.020
 AB2  plan-3  H33  0.020
 AB2  plan-4  C15  0.020
 AB2  plan-4  C16  0.020
 AB2  plan-4  C17  0.020
 AB2  plan-4  C18  0.020
 AB2  plan-4  C19  0.020
 AB2  plan-4  C20  0.020
 AB2  plan-4  C21  0.020
 AB2  plan-4  H17  0.020
 AB2  plan-4  H18  0.020
 AB2  plan-4  H19  0.020
 AB2  plan-4  H20  0.020
 AB2  plan-4  H21  0.020
 AB2  plan-5  O5   0.020
 AB2  plan-5  C25  0.020
 AB2  plan-5  O6   0.020
 AB2  plan-5  N3   0.020

