# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 03:44:12 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: N-[(1S)-1-{[(1S,2S)-1-{[(4-bromobenzyl)oxy]methyl}-4-{[(1S)-2-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-1-methyl-2-oxoethyl]amino}-2-hydroxy-4-oxobutyl]carbamoyl}-2-methylpropyl]pyridine-2-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=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
 TIT  TIT  'N-[(1S)-1-{[(1S,2S)-1-{[(4-bromobenzyl)oxy]methyl}-4-{[(1S)-2-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-1-methyl-2-oxoethyl]amino}-2-hydroxy-4-oxobutyl]carbamoyl}-2-methylpropyl]pyridine-2-carboxamide (non-preferred name)'  ligand  91  46  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TIT
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
 TIT  C22   C   CR6   0   0.034  -4.0806  -3.7043   0.5475
 TIT  C23   C   CR16  0  -0.300  -3.0599  -3.9695  -0.3599
 TIT  C24   C   CR16  0  -0.212  -3.2663  -4.8311  -1.4294
 TIT  C25   C   CR6   0  -0.122  -4.5045  -5.4336  -1.5877
 TIT  C26   C   CR16  0  -0.215  -5.5372  -5.1857  -0.6956
 TIT  C27   C   CR16  0  -0.287  -5.3156  -4.3184   0.3635
 TIT  C21   C   CH2   0  -0.151  -3.8666  -2.8080   1.7349
 TIT  C20   C   CH2   0  -0.141  -2.3815  -1.1961   2.5907
 TIT  O07   O   O2    0  -0.484  -2.7916  -1.9494   1.4808
 TIT  BR    BR  BR    0  -0.053  -4.7921  -6.6065  -3.0417
 TIT  C08   C   CH1   0  -0.155  -1.2599  -0.2588   2.1710
 TIT  C07   C   CH1   0   0.044   0.0629  -0.9775   1.8560
 TIT  C06   C   CH2   0  -0.613   1.2315   0.0041   1.8072
 TIT  C05   C   C     0   0.582   2.5434  -0.7251   1.6073
 TIT  O03   O   O     0  -0.502   2.8514  -1.6948   2.2860
 TIT  O04   O   OH1   0  -0.646   0.0143  -1.7563   0.6853
 TIT  N04   N   NH1   0  -0.652  -1.7104   0.5596   1.0602
 TIT  N02   N   NH1   0  -0.636   6.8324   0.2083  -0.0330
 TIT  C02   C   CH1   0  -0.202   7.7910   1.0831  -0.6535
 TIT  C29   C   CH2   0  -0.448   9.2100   0.6881  -0.2367
 TIT  C30   C   CH1   0  -0.235   9.4763   0.7309   1.2704
 TIT  C31   C   CH3   0  -0.650  10.9204   0.3190   1.5400
 TIT  C32   C   CH3   0  -0.664   9.1841   2.1021   1.8698
 TIT  C01   C   C     0   0.524   7.6693   1.0072  -2.1789
 TIT  O01   O   O     0  -0.477   7.2742   0.0002  -2.7413
 TIT  N03   N   NH1   0  -0.637   3.3403  -0.2122   0.6576
 TIT  C04   C   CH1   0  -0.215   4.6426  -0.7390   0.3375
 TIT  C28   C   CH3   0  -0.645   4.5755  -1.8390  -0.7250
 TIT  C03   C   C     0   0.570   5.5136   0.4042  -0.1663
 TIT  O02   O   O     0  -0.485   5.0375   1.4075  -0.6753
 TIT  N05   N   NH1   0  -0.656  -2.6756   3.8451   0.1558
 TIT  C10   C   CH1   0  -0.181  -2.1896   2.5459  -0.2312
 TIT  C17   C   CH1   0  -0.238  -1.1885   2.6345  -1.4094
 TIT  C18   C   CH3   0  -0.660   0.0326   3.4906  -1.0963
 TIT  C19   C   CH3   0  -0.672  -0.7722   1.2627  -1.9286
 TIT  C09   C   C     0   0.561  -1.5783   1.8962   1.0043
 TIT  O05   O   O     0  -0.480  -0.9957   2.5573   1.8496
 TIT  C12   C   CR6   0   0.119  -4.0256   5.8134   0.1106
 TIT  C16   C   CR16  0  -0.061  -3.4919   7.4790   1.5731
 TIT  C15   C   CR16  0  -0.317  -4.5421   8.2732   1.1303
 TIT  C13   C   CR16  0  -0.300  -5.0987   6.5282  -0.4013
 TIT  C14   C   CR16  0  -0.146  -5.3594   7.7853   0.1238
 TIT  O06   O   O     0  -0.485  -4.3701   3.9616  -1.3444
 TIT  N06   N   N     0  -0.436  -3.2398   6.2783   1.0762
 TIT  H23   H   HCR6  0   0.268  -2.0895  -3.5055  -0.2431
 TIT  H24   H   HCR6  0   0.277  -2.4602  -5.0236  -2.1249
 TIT  H26   H   HCR6  0   0.279  -6.5065  -5.6506  -0.8169
 TIT  H27   H   HCR6  0   0.264  -6.1264  -4.1195   1.0544
 TIT  H211  H   HCH2  0   0.229  -3.6678  -3.4284   2.6212
 TIT  H212  H   HCH2  0   0.225  -4.7857  -2.2455   1.9504
 TIT  H201  H   HCH2  0   0.225  -2.0268  -1.8412   3.4056
 TIT  H202  H   HCH2  0   0.226  -3.2138  -0.5995   2.9885
 TIT  H08   H   HCH1  0   0.280  -1.0746   0.3996   3.0222
 TIT  H07   H   HCH1  0   0.248   0.2463  -1.6786   2.6744
 TIT  H061  H   HCH2  0   0.285   1.2908   0.5494   2.7530
 TIT  H062  H   HCH2  0   0.239   1.0777   0.7562   1.0285
 TIT  HA    H   HOH1  0   0.436  -0.2163  -1.1905  -0.0588
 TIT  H011  H   HNH2  0   0.408   8.3544   2.9404  -2.3224
 TIT  H012  H   HNH2  0   0.404   8.0915   2.1476  -3.8242
 TIT  H04   H   HNH1  0   0.402  -2.3244   0.1187   0.3916
 TIT  H02   H   HNH1  0   0.407   7.1565  -0.6824   0.3101
 TIT  HB    H   HCH1  0   0.277   7.5946   2.1102  -0.3342
 TIT  H291  H   HCH2  0   0.247   9.9116   1.3603  -0.7387
 TIT  H292  H   HCH2  0   0.249   9.4214  -0.3178  -0.6154
 TIT  H30   H   HCH1  0   0.224   8.8274  -0.0014   1.7634
 TIT  H311  H   HCH3  0   0.230  11.1240   0.2839   2.6111
 TIT  H312  H   HCH3  0   0.227  11.1375  -0.6680   1.1284
 TIT  H313  H   HCH3  0   0.216  11.6206   1.0279   1.0920
 TIT  H321  H   HCH3  0   0.218   9.7593   2.8824   1.3651
 TIT  H322  H   HCH3  0   0.231   8.1285   2.3691   1.7993
 TIT  H323  H   HCH3  0   0.234   9.4495   2.1260   2.9277
 TIT  H03   H   HNH1  0   0.390   3.0298   0.5851   0.1244
 TIT  HC    H   HCH1  0   0.280   5.0817  -1.1507   1.2490
 TIT  H281  H   HCH3  0   0.237   4.1234  -1.4643  -1.6434
 TIT  H282  H   HCH3  0   0.239   5.5689  -2.2177  -0.9643
 TIT  H283  H   HCH3  0   0.250   3.9760  -2.6713  -0.3595
 TIT  H05   H   HNH1  0   0.403  -2.1969   4.3483   0.8906
 TIT  H10   H   HCH1  0   0.284  -3.0424   1.9496  -0.5674
 TIT  H17   H   HCH1  0   0.254  -1.7516   3.1268  -2.2080
 TIT  H181  H   HCH3  0   0.218   0.6763   3.0268  -0.3461
 TIT  H182  H   HCH3  0   0.238   0.6301   3.6252  -1.9985
 TIT  H183  H   HCH3  0   0.234  -0.2424   4.4825  -0.7369
 TIT  H191  H   HCH3  0   0.237  -1.6257   0.5988  -2.0831
 TIT  H192  H   HCH3  0   0.252  -0.2646   1.3655  -2.8878
 TIT  H193  H   HCH3  0   0.200  -0.0702   0.7665  -1.2548
 TIT  H16   H   HCR6  0   0.273  -2.8320   7.8293   2.3583
 TIT  H15   H   HCR6  0   0.280  -4.7077   9.2484   1.5663
 TIT  H13   H   HCR6  0   0.277  -5.7119   6.1128  -1.1882
 TIT  H14   H   HCR6  0   0.281  -6.1866   8.3738  -0.2497
 TIT  C11   C   C     0   0.549  -3.7110   4.4487  -0.4359
 TIT  N01   N   NH2   0  -0.801   8.0769   2.1108  -2.8181

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
 TIT  C22  C23   aromatic  1.391  0.020  1.391
 TIT  C22  C27   aromatic  1.391  0.020  1.391
 TIT  C22  C21   single    1.503  0.020  1.503
 TIT  C23  C24   aromatic  1.389  0.020  1.389
 TIT  C23  H23   single    0.930  0.020  1.080
 TIT  C24  C25   aromatic  1.386  0.020  1.386
 TIT  C24  H24   single    0.930  0.020  1.080
 TIT  C25  C26   aromatic  1.387  0.020  1.387
 TIT  C25  BR    single    1.890  0.020  1.890
 TIT  C26  C27   aromatic  1.387  0.020  1.387
 TIT  C26  H26   single    0.930  0.020  1.080
 TIT  C27  H27   single    0.930  0.020  1.080
 TIT  C21  O07   single    1.399  0.020  1.399
 TIT  C21  H211  single    0.970  0.020  1.090
 TIT  C21  H212  single    0.970  0.020  1.090
 TIT  C20  O07   single    1.403  0.020  1.403
 TIT  C20  C08   single    1.521  0.020  1.521
 TIT  C20  H201  single    0.970  0.020  1.090
 TIT  C20  H202  single    0.970  0.020  1.090
 TIT  C08  C07   single    1.538  0.020  1.538
 TIT  C08  N04   single    1.451  0.020  1.451
 TIT  C08  H08   single    0.970  0.020  1.090
 TIT  C07  C06   single    1.527  0.020  1.527
 TIT  C07  O04   single    1.407  0.020  1.407
 TIT  C07  H07   single    0.970  0.020  1.090
 TIT  C06  C05   single    1.514  0.020  1.514
 TIT  C06  H061  single    0.970  0.020  1.090
 TIT  C06  H062  single    0.970  0.020  1.090
 TIT  C05  O03   double    1.223  0.020  1.223
 TIT  C05  N03   single    1.342  0.020  1.342
 TIT  O04  HA    single    0.850  0.020  0.980
 TIT  N01  C01   single    1.339  0.020  1.339
 TIT  N01  H011  single    0.860  0.020  1.020
 TIT  N01  H012  single    0.860  0.020  1.020
 TIT  N04  C09   single    1.344  0.020  1.344
 TIT  N04  H04   single    0.860  0.020  1.020
 TIT  N02  C02   single    1.438  0.020  1.438
 TIT  N02  C03   single    1.340  0.020  1.340
 TIT  N02  H02   single    0.860  0.020  1.020
 TIT  C02  C29   single    1.531  0.020  1.531
 TIT  C02  C01   single    1.532  0.020  1.532
 TIT  C02  HB    single    0.970  0.020  1.090
 TIT  C29  C30   single    1.531  0.020  1.531
 TIT  C29  H291  single    0.970  0.020  1.090
 TIT  C29  H292  single    0.970  0.020  1.090
 TIT  C30  C31   single    1.526  0.020  1.526
 TIT  C30  C32   single    1.525  0.020  1.525
 TIT  C30  H30   single    0.970  0.020  1.090
 TIT  C31  H311  single    0.970  0.020  1.090
 TIT  C31  H312  single    0.970  0.020  1.090
 TIT  C31  H313  single    0.970  0.020  1.090
 TIT  C32  H321  single    0.970  0.020  1.090
 TIT  C32  H322  single    0.970  0.020  1.090
 TIT  C32  H323  single    0.970  0.020  1.090
 TIT  C01  O01   double    1.219  0.020  1.219
 TIT  N03  C04   single    1.441  0.020  1.441
 TIT  N03  H03   single    0.860  0.020  1.020
 TIT  C04  C28   single    1.531  0.020  1.531
 TIT  C04  C03   single    1.523  0.020  1.523
 TIT  C04  HC    single    0.970  0.020  1.090
 TIT  C28  H281  single    0.970  0.020  1.090
 TIT  C28  H282  single    0.970  0.020  1.090
 TIT  C28  H283  single    0.970  0.020  1.090
 TIT  C03  O02   double    1.222  0.020  1.222
 TIT  N05  C10   single    1.440  0.020  1.440
 TIT  N05  C11   single    1.337  0.020  1.337
 TIT  N05  H05   single    0.860  0.020  1.020
 TIT  C10  C17   single    1.549  0.020  1.549
 TIT  C10  C09   single    1.524  0.020  1.524
 TIT  C10  H10   single    0.970  0.020  1.090
 TIT  C17  C18   single    1.524  0.020  1.524
 TIT  C17  C19   single    1.525  0.020  1.525
 TIT  C17  H17   single    0.970  0.020  1.090
 TIT  C18  H181  single    0.970  0.020  1.090
 TIT  C18  H182  single    0.970  0.020  1.090
 TIT  C18  H183  single    0.970  0.020  1.090
 TIT  C19  H191  single    0.970  0.020  1.090
 TIT  C19  H192  single    0.970  0.020  1.090
 TIT  C19  H193  single    0.970  0.020  1.090
 TIT  C09  O05   double    1.221  0.020  1.221
 TIT  C12  C13   aromatic  1.387  0.020  1.387
 TIT  C12  C11   single    1.503  0.020  1.503
 TIT  C12  N06   aromatic  1.329  0.020  1.329
 TIT  C16  C15   aromatic  1.389  0.020  1.389
 TIT  C16  N06   aromatic  1.324  0.020  1.324
 TIT  C16  H16   single    0.930  0.020  1.080
 TIT  C15  C14   aromatic  1.385  0.020  1.385
 TIT  C15  H15   single    0.930  0.020  1.080
 TIT  C13  C14   aromatic  1.387  0.020  1.387
 TIT  C13  H13   single    0.930  0.020  1.080
 TIT  C14  H14   single    0.930  0.020  1.080
 TIT  C11  O06   double    1.223  0.020  1.223

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
 TIT  C21   C22  C27   119.60  3.000
 TIT  C21   C22  C23   121.64  3.000
 TIT  C27   C22  C23   118.74  3.000
 TIT  H23   C23  C24   118.85  3.000
 TIT  H23   C23  C22   120.38  3.000
 TIT  C24   C23  C22   120.77  3.000
 TIT  H24   C24  C25   120.99  3.000
 TIT  H24   C24  C23   119.65  3.000
 TIT  C25   C24  C23   119.36  3.000
 TIT  BR    C25  C26   119.50  3.000
 TIT  BR    C25  C24   119.57  3.000
 TIT  C26   C25  C24   120.93  3.000
 TIT  H26   C26  C27   119.84  3.000
 TIT  H26   C26  C25   121.21  3.000
 TIT  C27   C26  C25   118.95  3.000
 TIT  H27   C27  C26   118.82  3.000
 TIT  H27   C27  C22   119.92  3.000
 TIT  C26   C27  C22   121.25  3.000
 TIT  H212  C21  H211  106.37  3.000
 TIT  H212  C21  O07   111.35  3.000
 TIT  H211  C21  O07   110.71  3.000
 TIT  H212  C21  C22   109.94  3.000
 TIT  H211  C21  C22   109.03  3.000
 TIT  O07   C21  C22   109.38  3.000
 TIT  H202  C20  H201  107.16  3.000
 TIT  H202  C20  C08   108.91  3.000
 TIT  H201  C20  C08   109.19  3.000
 TIT  H202  C20  O07   110.90  3.000
 TIT  H201  C20  O07   111.48  3.000
 TIT  C08   C20  O07   109.16  3.000
 TIT  C20   O07  C21   114.23  3.000
 TIT  H08   C08  N04   108.01  3.000
 TIT  H08   C08  C07   107.18  3.000
 TIT  N04   C08  C07   111.94  3.000
 TIT  H08   C08  C20   106.36  3.000
 TIT  N04   C08  C20   109.26  3.000
 TIT  C07   C08  C20   113.76  3.000
 TIT  H07   C07  O04   105.89  3.000
 TIT  H07   C07  C06   107.93  3.000
 TIT  O04   C07  C06   110.84  3.000
 TIT  H07   C07  C08   106.89  3.000
 TIT  O04   C07  C08   113.54  3.000
 TIT  C06   C07  C08   111.37  3.000
 TIT  H062  C06  H061  106.30  3.000
 TIT  H062  C06  C05   111.04  3.000
 TIT  H061  C06  C05   107.90  3.000
 TIT  H062  C06  C07   110.93  3.000
 TIT  H061  C06  C07   109.54  3.000
 TIT  C05   C06  C07   110.96  3.000
 TIT  N03   C05  O03   123.12  3.000
 TIT  N03   C05  C06   115.09  3.000
 TIT  O03   C05  C06   121.78  3.000
 TIT  HA    O04  C07   109.03  3.000
 TIT  H04   N04  C09   117.82  3.000
 TIT  H04   N04  C08   116.72  3.000
 TIT  C09   N04  C08   124.19  3.000
 TIT  H02   N02  C03   118.65  3.000
 TIT  H02   N02  C02   118.03  3.000
 TIT  C03   N02  C02   121.61  3.000
 TIT  HB    C02  C01   108.84  3.000
 TIT  HB    C02  C29   109.23  3.000
 TIT  C01   C02  C29   109.39  3.000
 TIT  HB    C02  N02   109.00  3.000
 TIT  C01   C02  N02   110.27  3.000
 TIT  C29   C02  N02   110.09  3.000
 TIT  H292  C29  H291  106.37  3.000
 TIT  H292  C29  C30   109.41  3.000
 TIT  H291  C29  C30   108.85  3.000
 TIT  H292  C29  C02   108.76  3.000
 TIT  H291  C29  C02   108.13  3.000
 TIT  C30   C29  C02   114.96  3.000
 TIT  H30   C30  C32   108.10  3.000
 TIT  H30   C30  C31   107.50  3.000
 TIT  C32   C30  C31   110.78  3.000
 TIT  H30   C30  C29   108.74  3.000
 TIT  C32   C30  C29   112.26  3.000
 TIT  C31   C30  C29   109.33  3.000
 TIT  H313  C31  H312  107.75  3.000
 TIT  H313  C31  H311  107.69  3.000
 TIT  H312  C31  H311  107.71  3.000
 TIT  H313  C31  C30   111.04  3.000
 TIT  H312  C31  C30   111.47  3.000
 TIT  H311  C31  C30   111.03  3.000
 TIT  H323  C32  H322  107.02  3.000
 TIT  H323  C32  H321  107.70  3.000
 TIT  H322  C32  H321  107.73  3.000
 TIT  H323  C32  C30   110.75  3.000
 TIT  H322  C32  C30   112.34  3.000
 TIT  H321  C32  C30   111.08  3.000
 TIT  O01   C01  C02   121.72  3.000
 TIT  O01   C01  N01   124.01  3.000
 TIT  C02   C01  N01   114.22  3.000
 TIT  H03   N03  C04   116.74  3.000
 TIT  H03   N03  C05   119.59  3.000
 TIT  C04   N03  C05   123.67  3.000
 TIT  HC    C04  C03   109.21  3.000
 TIT  HC    C04  C28   109.02  3.000
 TIT  C03   C04  C28   109.57  3.000
 TIT  HC    C04  N03   108.41  3.000
 TIT  C03   C04  N03   108.42  3.000
 TIT  C28   C04  N03   112.17  3.000
 TIT  H283  C28  H282  108.06  3.000
 TIT  H283  C28  H281  108.49  3.000
 TIT  H282  C28  H281  108.21  3.000
 TIT  H283  C28  C04   109.90  3.000
 TIT  H282  C28  C04   111.24  3.000
 TIT  H281  C28  C04   110.85  3.000
 TIT  O02   C03  C04   122.10  3.000
 TIT  O02   C03  N02   123.03  3.000
 TIT  C04   C03  N02   114.85  3.000
 TIT  H05   N05  C11   117.63  3.000
 TIT  H05   N05  C10   118.98  3.000
 TIT  C11   N05  C10   123.36  3.000
 TIT  H10   C10  C09   109.24  3.000
 TIT  H10   C10  C17   107.55  3.000
 TIT  C09   C10  C17   112.45  3.000
 TIT  H10   C10  N05   108.14  3.000
 TIT  C09   C10  N05   107.59  3.000
 TIT  C17   C10  N05   111.78  3.000
 TIT  H17   C17  C19   107.26  3.000
 TIT  H17   C17  C18   108.03  3.000
 TIT  C19   C17  C18   110.89  3.000
 TIT  H17   C17  C10   104.38  3.000
 TIT  C19   C17  C10   112.59  3.000
 TIT  C18   C17  C10   113.19  3.000
 TIT  H183  C18  H182  107.37  3.000
 TIT  H183  C18  H181  107.98  3.000
 TIT  H182  C18  H181  107.33  3.000
 TIT  H183  C18  C17   112.13  3.000
 TIT  H182  C18  C17   109.78  3.000
 TIT  H181  C18  C17   112.03  3.000
 TIT  H193  C19  H192  106.64  3.000
 TIT  H193  C19  H191  108.26  3.000
 TIT  H192  C19  H191  107.26  3.000
 TIT  H193  C19  C17   111.97  3.000
 TIT  H192  C19  C17   109.99  3.000
 TIT  H191  C19  C17   112.44  3.000
 TIT  O05   C09  C10   121.45  3.000
 TIT  O05   C09  N04   123.81  3.000
 TIT  C10   C09  N04   114.72  3.000
 TIT  N06   C12  C11   117.26  3.000
 TIT  N06   C12  C13   123.04  3.000
 TIT  C11   C12  C13   119.70  3.000
 TIT  H16   C16  N06   116.69  3.000
 TIT  H16   C16  C15   120.43  3.000
 TIT  N06   C16  C15   122.88  3.000
 TIT  H15   C15  C14   121.36  3.000
 TIT  H15   C15  C16   120.20  3.000
 TIT  C14   C15  C16   118.44  3.000
 TIT  H13   C13  C14   121.16  3.000
 TIT  H13   C13  C12   120.63  3.000
 TIT  C14   C13  C12   118.21  3.000
 TIT  H14   C14  C13   120.40  3.000
 TIT  H14   C14  C15   120.69  3.000
 TIT  C13   C14  C15   118.91  3.000
 TIT  C16   N06  C12   118.53  3.000
 TIT  O06   C11  C12   121.24  3.000
 TIT  O06   C11  N05   124.48  3.000
 TIT  C12   C11  N05   114.28  3.000
 TIT  H012  N01  H011  117.29  3.000
 TIT  H012  N01  C01   120.76  3.000
 TIT  H011  N01  C01   121.93  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
 TIT  CONST_01  C25   C24  C23  C22     0.00   0.0  0
 TIT  CONST_02  C25   C26  C27  C22     0.00   0.0  0
 TIT  CONST_03  C26   C27  C22  C23     0.00   0.0  0
 TIT  CONST_04  C26   C25  C24  C23     0.00   0.0  0
 TIT  CONST_05  C27   C22  C23  C24     0.00   0.0  0
 TIT  CONST_06  C27   C26  C25  C24     0.00   0.0  0
 TIT  CONST_07  C15   C14  C13  C12     0.00   0.0  0
 TIT  CONST_08  C15   C16  N06  C12     0.00   0.0  0
 TIT  CONST_09  C13   C14  C15  C16     0.00   0.0  0
 TIT  CONST_10  C13   C12  N06  C16     0.00   0.0  0
 TIT  CONST_11  N06   C16  C15  C14     0.00   0.0  0
 TIT  CONST_12  N06   C12  C13  C14     0.00   0.0  0
 TIT  CONST_13  BR    C25  C24  C23   180.00   0.0  0
 TIT  CONST_14  C21   C22  C23  C24   180.00   0.0  0
 TIT  CONST_15  C21   C22  C27  C26   180.00   0.0  0
 TIT  CONST_16  BR    C25  C26  C27   180.00   0.0  0
 TIT  CONST_17  C11   C12  N06  C16   180.00   0.0  0
 TIT  CONST_18  C11   C12  C13  C14   180.00   0.0  0
 TIT  CONST_19  H24   C24  C23  C22   180.00   0.0  0
 TIT  CONST_20  H26   C26  C27  C22   180.00   0.0  0
 TIT  CONST_21  H27   C27  C22  C23   180.00   0.0  0
 TIT  CONST_22  H23   C23  C24  C25   180.00   0.0  0
 TIT  CONST_23  H14   C14  C13  C12   180.00   0.0  0
 TIT  CONST_24  H16   C16  N06  C12   180.00   0.0  0
 TIT  CONST_25  H13   C13  C14  C15   180.00   0.0  0
 TIT  CONST_26  H15   C15  C14  C13   180.00   0.0  0
 TIT  CONST_27  C12   C11  N05  C10   180.00   0.0  0
 TIT  CONST_28  H05   N05  C11  C12     0.00   0.0  0
 TIT  CONST_29  C10   C09  N04  C08   180.00   0.0  0
 TIT  CONST_30  O05   C09  N04  C08     0.00   0.0  0
 TIT  CONST_31  C04   N03  C05  C06   180.00   0.0  0
 TIT  CONST_32  C04   N03  C05  O03     0.00   0.0  0
 TIT  CONST_33  C04   C03  N02  C02   180.00   0.0  0
 TIT  CONST_34  O02   C03  N02  C02     0.00   0.0  0
 TIT  CONST_35  O06   C11  N05  C10     0.00   0.0  0
 TIT  CONST_36  H03   N03  C05  C06     0.00   0.0  0
 TIT  CONST_37  H011  N01  C01  C02     0.00   0.0  0
 TIT  CONST_38  H012  N01  C01  C02   180.00   0.0  0
 TIT  CONST_39  H02   N02  C03  C04     0.00   0.0  0
 TIT  CONST_40  H04   N04  C09  C10     0.00   0.0  0
 TIT  Var_01    O07   C21  C22  C23    23.01  30.0  2
 TIT  Var_02    C13   C12  C11  N05  -178.52  30.0  2
 TIT  Var_03    C08   C20  O07  C21  -177.22  30.0  2
 TIT  Var_04    O03   C05  C06  C07   -48.77  30.0  3
 TIT  Var_05    C31   C30  C29  C02  -179.90  30.0  3
 TIT  Var_06    H311  C31  C30  C29  -176.71  30.0  3
 TIT  Var_07    H321  C32  C30  C29   -56.29  30.0  3
 TIT  Var_08    H181  C18  C17  C10    68.41  30.0  3
 TIT  Var_09    H191  C19  C17  C10    47.29  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
 TIT  chir_01  C08  C20  C07  N04  negativ
 TIT  chir_02  C07  O04  C08  C06  positiv
 TIT  chir_03  C02  N02  C29  C01  negativ
 TIT  chir_04  C04  N03  C28  C03  negativ
 TIT  chir_05  C10  N05  C17  C09  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
 TIT  plan-1  C22   0.020
 TIT  plan-1  C23   0.020
 TIT  plan-1  C24   0.020
 TIT  plan-1  C25   0.020
 TIT  plan-1  C26   0.020
 TIT  plan-1  C27   0.020
 TIT  plan-1  C21   0.020
 TIT  plan-1  BR    0.020
 TIT  plan-1  H23   0.020
 TIT  plan-1  H24   0.020
 TIT  plan-1  H26   0.020
 TIT  plan-1  H27   0.020
 TIT  plan-2  C12   0.020
 TIT  plan-2  C16   0.020
 TIT  plan-2  C15   0.020
 TIT  plan-2  C13   0.020
 TIT  plan-2  C14   0.020
 TIT  plan-2  N06   0.020
 TIT  plan-2  H16   0.020
 TIT  plan-2  H15   0.020
 TIT  plan-2  H13   0.020
 TIT  plan-2  H14   0.020
 TIT  plan-2  C11   0.020
 TIT  plan-3  C06   0.020
 TIT  plan-3  C05   0.020
 TIT  plan-3  O03   0.020
 TIT  plan-3  N03   0.020
 TIT  plan-3  C04   0.020
 TIT  plan-3  H03   0.020
 TIT  plan-4  C02   0.020
 TIT  plan-4  C01   0.020
 TIT  plan-4  O01   0.020
 TIT  plan-4  H011  0.020
 TIT  plan-4  H012  0.020
 TIT  plan-4  N01   0.020
 TIT  plan-5  N02   0.020
 TIT  plan-5  C02   0.020
 TIT  plan-5  C04   0.020
 TIT  plan-5  C03   0.020
 TIT  plan-5  O02   0.020
 TIT  plan-5  H02   0.020
 TIT  plan-6  C08   0.020
 TIT  plan-6  N04   0.020
 TIT  plan-6  C10   0.020
 TIT  plan-6  C09   0.020
 TIT  plan-6  O05   0.020
 TIT  plan-6  H04   0.020
 TIT  plan-7  N05   0.020
 TIT  plan-7  C10   0.020
 TIT  plan-7  C12   0.020
 TIT  plan-7  O06   0.020
 TIT  plan-7  H05   0.020
 TIT  plan-7  C11   0.020

