# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 18:32:20 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: 5-chloro-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N~4~-{2-[(1-methylethyl)sulfonyl]phenyl}pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5
#
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
 GUI  GUI  5-chloro-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N~4~-{2-[(1-methylethyl)sulfonyl]phenyl}pyrimidine-2,4-diamine  ligand  82  42  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GUI
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
 GUI  C1    C   CR6   0  -0.253  -3.8929   2.3393   0.7998
 GUI  C2    C   CR6   0   0.630  -4.1172   0.9457   0.8193
 GUI  N3    N   N     0  -0.513  -3.0967   0.1168   0.7578
 GUI  C4    C   CR6   0   0.606  -1.8624   0.6276   0.6967
 GUI  N5    N   N     0  -0.479  -1.5580   1.9215   0.6777
 GUI  C6    C   CR16  0   0.029  -2.5878   2.7581   0.7237
 GUI  N7    N   NH1   0  -0.750  -0.8802  -0.3019   0.6480
 GUI  C8    C   CR6   0   0.241   0.5053  -0.1361   0.5559
 GUI  C9    C   CR16  0  -0.281   1.2088   0.9506   1.0459
 GUI  C10   C   CR16  0  -0.387   2.5950   1.0246   0.9489
 GUI  C11   C   CR6   0   0.380   3.3269   0.0017   0.3520
 GUI  C12   C   CR16  0  -0.479   2.6185  -1.1061  -0.1412
 GUI  C13   C   CR6   0   0.354   1.2417  -1.1801  -0.0419
 GUI  O14   O   O2    0  -0.480   0.5077  -2.2147  -0.4991
 GUI  C15   C   CH3   0  -0.435   1.1691  -3.3299  -1.0619
 GUI  N16   N   NT    0  -0.509   4.7141   0.0496   0.1904
 GUI  C17   C   CH2   0  -0.304   5.3816   1.2949   0.5040
 GUI  C18   C   CH2   0  -0.464   6.7848   1.3366  -0.0815
 GUI  C19   C   CH1   0  -0.021   7.6447   0.1649   0.3889
 GUI  C20   C   CH2   0  -0.465   6.8776  -1.1226   0.0909
 GUI  C21   C   CH2   0  -0.298   5.4732  -1.0970   0.6693
 GUI  N22   N   NT    0  -0.434   8.9628   0.1661  -0.2467
 GUI  C23   C   CH2   0  -0.293   9.7933  -0.9403   0.2047
 GUI  C24   C   CH2   0  -0.281  11.1424  -0.9429  -0.4895
 GUI  N25   N   NT    0  -0.410  11.8477   0.2996  -0.2654
 GUI  C26   C   CH2   0  -0.279  11.0323   1.4014  -0.7263
 GUI  C27   C   CH2   0  -0.295   9.6834   1.4117  -0.0317
 GUI  C28   C   CH3   0  -0.517  13.1509   0.2954  -0.8872
 GUI  N29   N   NH1   0  -0.807  -5.3862   0.4639   0.8744
 GUI  C30   C   CR6   0   0.405  -5.7901  -0.8709   0.9037
 GUI  C31   C   CR6   0  -0.248  -6.9786  -1.2556   0.2611
 GUI  C32   C   CR16  0  -0.244  -7.4322  -2.5680   0.3060
 GUI  C33   C   CR16  0  -0.254  -6.7017  -3.5287   0.9818
 GUI  C34   C   CR16  0  -0.239  -5.5261  -3.1606   1.6202
 GUI  C35   C   CR16  0  -0.272  -5.0746  -1.8519   1.5897
 GUI  S36   S   S     0   1.216  -7.9683  -0.0799  -0.6331
 GUI  C37   C   CH1   0  -0.420  -7.0195   0.3059  -2.1240
 GUI  C38   C   CH3   0  -0.659  -6.8360  -0.9422  -2.9698
 GUI  C39   C   CH3   0  -0.658  -7.7404   1.4251  -2.8628
 GUI  O40   O   OS    0  -0.653  -9.2136  -0.7327  -1.0308
 GUI  O41   O   OS    0  -0.671  -8.0723   1.1385   0.1817
 GUI  CL    CL  CL    0  -0.113  -5.1986   3.4675   0.8542
 GUI  H6    H   HCR6  0   0.289  -2.3608   3.8186   0.7002
 GUI  H29   H   HNH1  0   0.415  -6.1314   1.1484   0.8562
 GUI  H7    H   HNH1  0   0.403  -1.2204  -1.2502   0.6005
 GUI  H9    H   HCR6  0   0.269   0.6780   1.7606   1.5206
 GUI  H10   H   HCR6  0   0.262   3.0850   1.8914   1.3682
 GUI  H12   H   HCR6  0   0.284   3.1614  -1.8950  -0.6431
 GUI  H151  H   HCH3  0   0.231   1.7178  -3.0620  -1.9683
 GUI  H152  H   HCH3  0   0.230   1.8612  -3.7924  -0.3534
 GUI  H153  H   HCH3  0   0.263   0.3952  -4.0483  -1.3199
 GUI  H171  H   HCH2  0   0.251   4.8113   2.1242   0.0838
 GUI  H172  H   HCH2  0   0.206   5.4371   1.4631   1.5917
 GUI  H211  H   HCH2  0   0.211   5.5285  -1.0874   1.7694
 GUI  H212  H   HCH2  0   0.253   4.9696  -2.0206   0.3911
 GUI  H181  H   HCH2  0   0.224   6.7298   1.3274  -1.1744
 GUI  H182  H   HCH2  0   0.246   7.2157   2.2943   0.2128
 GUI  H19   H   HCH1  0   0.183   7.7563   0.2492   1.4880
 GUI  H201  H   HCH2  0   0.224   6.8276  -1.2673  -0.9927
 GUI  H202  H   HCH2  0   0.245   7.3794  -1.9945   0.5121
 GUI  H231  H   HCH2  0   0.188   9.9473  -0.9086   1.2976
 GUI  H232  H   HCH2  0   0.241   9.3123  -1.8906  -0.0246
 GUI  H271  H   HCH2  0   0.243   9.1173   2.2478  -0.4400
 GUI  H272  H   HCH2  0   0.188   9.8319   1.6116   1.0440
 GUI  H241  H   HCH2  0   0.234  11.7355  -1.7723  -0.0961
 GUI  H242  H   HCH2  0   0.186  10.9917  -1.1347  -1.5669
 GUI  H261  H   HCH2  0   0.234  11.5414   2.3439  -0.5106
 GUI  H262  H   HCH2  0   0.186  10.8740   1.3607  -1.8190
 GUI  H281  H   HCH3  0   0.190  13.1081   0.1811  -1.9820
 GUI  H282  H   HCH3  0   0.232  13.6753   1.2271  -0.6686
 GUI  H283  H   HCH3  0   0.231  13.7508  -0.5261  -0.4918
 GUI  H35   H   HCR6  0   0.287  -4.1678  -1.5901   2.1105
 GUI  H32   H   HCR6  0   0.288  -8.3523  -2.8406  -0.1915
 GUI  H33   H   HCR6  0   0.273  -7.0506  -4.5513   1.0136
 GUI  H34   H   HCR6  0   0.276  -4.9532  -3.8987   2.1656
 GUI  H37   H   HCH1  0   0.298  -6.0519   0.6635  -1.7618
 GUI  H381  H   HCH3  0   0.266  -6.2287  -0.6848  -3.8370
 GUI  H382  H   HCH3  0   0.255  -6.3198  -1.7375  -2.4331
 GUI  H383  H   HCH3  0   0.248  -7.7907  -1.3238  -3.3294
 GUI  H391  H   HCH3  0   0.258  -7.8395   2.3238  -2.2572
 GUI  H392  H   HCH3  0   0.267  -7.1597   1.6838  -3.7475
 GUI  H393  H   HCH3  0   0.248  -8.7294   1.1113  -3.1962

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
 GUI  C1   C2    aromatic  1.412  0.020  1.412
 GUI  C1   C6    aromatic  1.373  0.020  1.373
 GUI  C1   CL    single    1.726  0.020  1.726
 GUI  C2   N3    aromatic  1.316  0.020  1.316
 GUI  C2   N29   single    1.359  0.020  1.359
 GUI  N3   C4    aromatic  1.337  0.020  1.337
 GUI  C4   N5    aromatic  1.329  0.020  1.329
 GUI  C4   N7    single    1.353  0.020  1.353
 GUI  N5   C6    aromatic  1.328  0.020  1.328
 GUI  N7   C8    single    1.398  0.020  1.398
 GUI  C8   C9    aromatic  1.384  0.020  1.384
 GUI  C8   C13   aromatic  1.410  0.020  1.410
 GUI  C9   C10   aromatic  1.392  0.020  1.392
 GUI  C10  C11   aromatic  1.392  0.020  1.392
 GUI  C11  C12   aromatic  1.404  0.020  1.404
 GUI  C11  N16   single    1.397  0.020  1.397
 GUI  C12  C13   aromatic  1.382  0.020  1.382
 GUI  C13  O14   single    1.348  0.020  1.348
 GUI  O14  C15   single    1.414  0.020  1.414
 GUI  N16  C17   single    1.447  0.020  1.447
 GUI  N16  C21   single    1.456  0.020  1.456
 GUI  C17  C18   single    1.521  0.020  1.521
 GUI  C18  C19   single    1.528  0.020  1.528
 GUI  C19  C20   single    1.528  0.020  1.528
 GUI  C19  N22   single    1.463  0.020  1.463
 GUI  C20  C21   single    1.519  0.020  1.519
 GUI  N22  C23   single    1.455  0.020  1.455
 GUI  N22  C27   single    1.455  0.020  1.455
 GUI  C23  C24   single    1.517  0.020  1.517
 GUI  C24  N25   single    1.446  0.020  1.446
 GUI  N25  C26   single    1.446  0.020  1.446
 GUI  N25  C28   single    1.444  0.020  1.444
 GUI  C26  C27   single    1.517  0.020  1.517
 GUI  N29  C30   single    1.395  0.020  1.395
 GUI  C30  C31   aromatic  1.405  0.020  1.405
 GUI  C30  C35   aromatic  1.395  0.020  1.395
 GUI  C31  C32   aromatic  1.389  0.020  1.389
 GUI  C31  S36   single    1.778  0.020  1.778
 GUI  C32  C33   aromatic  1.383  0.020  1.383
 GUI  C33  C34   aromatic  1.387  0.020  1.387
 GUI  C34  C35   aromatic  1.385  0.020  1.385
 GUI  S36  C37   single    1.809  0.020  1.809
 GUI  S36  O40   double    1.461  0.020  1.461
 GUI  S36  O41   double    1.469  0.020  1.469
 GUI  C37  C38   single    1.519  0.020  1.519
 GUI  C37  C39   single    1.523  0.020  1.523
 GUI  C6   H6    single    0.930  0.020  1.080
 GUI  N29  H29   single    0.860  0.020  1.020
 GUI  N7   H7    single    0.860  0.020  1.020
 GUI  C9   H9    single    0.930  0.020  1.080
 GUI  C10  H10   single    0.930  0.020  1.080
 GUI  C12  H12   single    0.930  0.020  1.080
 GUI  C15  H151  single    0.970  0.020  1.090
 GUI  C15  H152  single    0.970  0.020  1.090
 GUI  C15  H153  single    0.970  0.020  1.090
 GUI  C17  H171  single    0.970  0.020  1.090
 GUI  C17  H172  single    0.970  0.020  1.090
 GUI  C21  H211  single    0.970  0.020  1.090
 GUI  C21  H212  single    0.970  0.020  1.090
 GUI  C18  H181  single    0.970  0.020  1.090
 GUI  C18  H182  single    0.970  0.020  1.090
 GUI  C19  H19   single    0.970  0.020  1.090
 GUI  C20  H201  single    0.970  0.020  1.090
 GUI  C20  H202  single    0.970  0.020  1.090
 GUI  C23  H231  single    0.970  0.020  1.090
 GUI  C23  H232  single    0.970  0.020  1.090
 GUI  C27  H271  single    0.970  0.020  1.090
 GUI  C27  H272  single    0.970  0.020  1.090
 GUI  C24  H241  single    0.970  0.020  1.090
 GUI  C24  H242  single    0.970  0.020  1.090
 GUI  C26  H261  single    0.970  0.020  1.090
 GUI  C26  H262  single    0.970  0.020  1.090
 GUI  C28  H281  single    0.970  0.020  1.090
 GUI  C28  H282  single    0.970  0.020  1.090
 GUI  C28  H283  single    0.970  0.020  1.090
 GUI  C35  H35   single    0.930  0.020  1.080
 GUI  C32  H32   single    0.930  0.020  1.080
 GUI  C33  H33   single    0.930  0.020  1.080
 GUI  C34  H34   single    0.930  0.020  1.080
 GUI  C37  H37   single    0.970  0.020  1.090
 GUI  C38  H381  single    0.970  0.020  1.090
 GUI  C38  H382  single    0.970  0.020  1.090
 GUI  C38  H383  single    0.970  0.020  1.090
 GUI  C39  H391  single    0.970  0.020  1.090
 GUI  C39  H392  single    0.970  0.020  1.090
 GUI  C39  H393  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
 GUI  CL    C1   C6    121.43  3.000
 GUI  CL    C1   C2    121.64  3.000
 GUI  C6    C1   C2    116.93  3.000
 GUI  N29   C2   N3    120.19  3.000
 GUI  N29   C2   C1    119.94  3.000
 GUI  N3    C2   C1    119.86  3.000
 GUI  C4    N3   C2    118.51  3.000
 GUI  N7    C4   N5    120.13  3.000
 GUI  N7    C4   N3    114.16  3.000
 GUI  N5    C4   N3    125.71  3.000
 GUI  C6    N5   C4    115.81  3.000
 GUI  H6    C6   N5    116.94  3.000
 GUI  H6    C6   C1    119.89  3.000
 GUI  N5    C6   C1    123.17  3.000
 GUI  H7    N7   C8    116.27  3.000
 GUI  H7    N7   C4    113.75  3.000
 GUI  C8    N7   C4    129.80  3.000
 GUI  C13   C8   C9    117.76  3.000
 GUI  C13   C8   N7    117.22  3.000
 GUI  C9    C8   N7    124.98  3.000
 GUI  H9    C9   C10   118.75  3.000
 GUI  H9    C9   C8    119.69  3.000
 GUI  C10   C9   C8    121.56  3.000
 GUI  H10   C10  C11   121.16  3.000
 GUI  H10   C10  C9    117.87  3.000
 GUI  C11   C10  C9    120.96  3.000
 GUI  N16   C11  C12   119.16  3.000
 GUI  N16   C11  C10   123.11  3.000
 GUI  C12   C11  C10   117.71  3.000
 GUI  H12   C12  C13   119.63  3.000
 GUI  H12   C12  C11   119.03  3.000
 GUI  C13   C12  C11   121.29  3.000
 GUI  O14   C13  C12   123.98  3.000
 GUI  O14   C13  C8    115.30  3.000
 GUI  C12   C13  C8    120.71  3.000
 GUI  C15   O14  C13   119.05  3.000
 GUI  H153  C15  H152  108.96  3.000
 GUI  H153  C15  H151  108.82  3.000
 GUI  H152  C15  H151  108.87  3.000
 GUI  H153  C15  O14   106.42  3.000
 GUI  H152  C15  O14   111.84  3.000
 GUI  H151  C15  O14   111.83  3.000
 GUI  C21   N16  C17   111.46  3.000
 GUI  C21   N16  C11   116.90  3.000
 GUI  C17   N16  C11   117.54  3.000
 GUI  H172  C17  H171  106.89  3.000
 GUI  H172  C17  C18   109.22  3.000
 GUI  H171  C17  C18   108.26  3.000
 GUI  H172  C17  N16   111.62  3.000
 GUI  H171  C17  N16   109.24  3.000
 GUI  C18   C17  N16   111.45  3.000
 GUI  H182  C18  H181  107.26  3.000
 GUI  H182  C18  C19   111.60  3.000
 GUI  H181  C18  C19   109.23  3.000
 GUI  H182  C18  C17   106.54  3.000
 GUI  H181  C18  C17   109.74  3.000
 GUI  C19   C18  C17   112.32  3.000
 GUI  H19   C19  N22   109.88  3.000
 GUI  H19   C19  C20   107.94  3.000
 GUI  N22   C19  C20   111.60  3.000
 GUI  H19   C19  C18   107.69  3.000
 GUI  N22   C19  C18   111.88  3.000
 GUI  C20   C19  C18   107.68  3.000
 GUI  H202  C20  H201  107.32  3.000
 GUI  H202  C20  C21   106.96  3.000
 GUI  H201  C20  C21   109.69  3.000
 GUI  H202  C20  C19   111.56  3.000
 GUI  H201  C20  C19   109.12  3.000
 GUI  C21   C20  C19   112.06  3.000
 GUI  H212  C21  H211  106.61  3.000
 GUI  H212  C21  C20   108.43  3.000
 GUI  H211  C21  C20   109.51  3.000
 GUI  H212  C21  N16   110.06  3.000
 GUI  H211  C21  N16   110.35  3.000
 GUI  C20   C21  N16   111.72  3.000
 GUI  C27   N22  C23   108.81  3.000
 GUI  C27   N22  C19   112.50  3.000
 GUI  C23   N22  C19   112.25  3.000
 GUI  H232  C23  H231  107.16  3.000
 GUI  H232  C23  C24   107.15  3.000
 GUI  H231  C23  C24   109.20  3.000
 GUI  H232  C23  N22   110.24  3.000
 GUI  H231  C23  N22   111.39  3.000
 GUI  C24   C23  N22   111.52  3.000
 GUI  H242  C24  H241  107.06  3.000
 GUI  H242  C24  N25   111.52  3.000
 GUI  H241  C24  N25   109.36  3.000
 GUI  H242  C24  C23   108.98  3.000
 GUI  H241  C24  C23   108.61  3.000
 GUI  N25   C24  C23   111.18  3.000
 GUI  C28   N25  C26   111.95  3.000
 GUI  C28   N25  C24   111.77  3.000
 GUI  C26   N25  C24   109.28  3.000
 GUI  H262  C26  H261  107.08  3.000
 GUI  H262  C26  C27   109.01  3.000
 GUI  H261  C26  C27   108.54  3.000
 GUI  H262  C26  N25   111.59  3.000
 GUI  H261  C26  N25   109.36  3.000
 GUI  C27   C26  N25   111.13  3.000
 GUI  H272  C27  H271  107.23  3.000
 GUI  H272  C27  C26   109.13  3.000
 GUI  H271  C27  C26   107.19  3.000
 GUI  H272  C27  N22   111.44  3.000
 GUI  H271  C27  N22   110.14  3.000
 GUI  C26   C27  N22   111.52  3.000
 GUI  H283  C28  H282  107.81  3.000
 GUI  H283  C28  H281  107.65  3.000
 GUI  H282  C28  H281  107.84  3.000
 GUI  H283  C28  N25   110.02  3.000
 GUI  H282  C28  N25   110.18  3.000
 GUI  H281  C28  N25   113.16  3.000
 GUI  H29   N29  C30   115.75  3.000
 GUI  H29   N29  C2    116.57  3.000
 GUI  C30   N29  C2    127.64  3.000
 GUI  C35   C30  C31   117.80  3.000
 GUI  C35   C30  N29   122.34  3.000
 GUI  C31   C30  N29   119.83  3.000
 GUI  S36   C31  C32   117.33  3.000
 GUI  S36   C31  C30   121.33  3.000
 GUI  C32   C31  C30   121.34  3.000
 GUI  H32   C32  C33   119.95  3.000
 GUI  H32   C32  C31   120.08  3.000
 GUI  C33   C32  C31   119.97  3.000
 GUI  H33   C33  C34   120.72  3.000
 GUI  H33   C33  C32   120.07  3.000
 GUI  C34   C33  C32   119.21  3.000
 GUI  H34   C34  C35   118.89  3.000
 GUI  H34   C34  C33   119.98  3.000
 GUI  C35   C34  C33   121.12  3.000
 GUI  H35   C35  C34   119.55  3.000
 GUI  H35   C35  C30   119.89  3.000
 GUI  C34   C35  C30   120.55  3.000
 GUI  O41   S36  O40   117.46  3.000
 GUI  O41   S36  C37   108.50  3.000
 GUI  O40   S36  C37   108.54  3.000
 GUI  O41   S36  C31   107.98  3.000
 GUI  O40   S36  C31   108.41  3.000
 GUI  C37   S36  C31   105.29  3.000
 GUI  H37   C37  C39   109.84  3.000
 GUI  H37   C37  C38   110.26  3.000
 GUI  C39   C37  C38   113.02  3.000
 GUI  H37   C37  S36   105.12  3.000
 GUI  C39   C37  S36   107.96  3.000
 GUI  C38   C37  S36   110.31  3.000
 GUI  H383  C38  H382  108.80  3.000
 GUI  H383  C38  H381  107.97  3.000
 GUI  H382  C38  H381  107.49  3.000
 GUI  H383  C38  C37   111.46  3.000
 GUI  H382  C38  C37   112.51  3.000
 GUI  H381  C38  C37   108.45  3.000
 GUI  H393  C39  H392  107.68  3.000
 GUI  H393  C39  H391  108.99  3.000
 GUI  H392  C39  H391  107.72  3.000
 GUI  H393  C39  C37   111.50  3.000
 GUI  H392  C39  C37   108.43  3.000
 GUI  H391  C39  C37   112.34  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
 GUI  CONST_01  C4    N3   C2   C1      0.00   0.0  0
 GUI  CONST_02  C4    N5   C6   C1      0.00   0.0  0
 GUI  CONST_03  N5    C6   C1   C2      0.00   0.0  0
 GUI  CONST_04  N5    C4   N3   C2      0.00   0.0  0
 GUI  CONST_05  C6    C1   C2   N3      0.00   0.0  0
 GUI  CONST_06  C6    N5   C4   N3      0.00   0.0  0
 GUI  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 GUI  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 GUI  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 GUI  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 GUI  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 GUI  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 GUI  CONST_13  C33   C32  C31  C30     0.00   0.0  0
 GUI  CONST_14  C33   C34  C35  C30     0.00   0.0  0
 GUI  CONST_15  C34   C35  C30  C31     0.00   0.0  0
 GUI  CONST_16  C34   C33  C32  C31     0.00   0.0  0
 GUI  CONST_17  C35   C30  C31  C32     0.00   0.0  0
 GUI  CONST_18  C35   C34  C33  C32     0.00   0.0  0
 GUI  CONST_19  N16   C11  C10  C9    180.00   0.0  0
 GUI  CONST_20  N16   C11  C12  C13   180.00   0.0  0
 GUI  CONST_21  N7    C4   N3   C2    180.00   0.0  0
 GUI  CONST_22  CL    C1   C2   N3    180.00   0.0  0
 GUI  CONST_23  N29   C2   N3   C4    180.00   0.0  0
 GUI  CONST_24  CL    C1   C6   N5    180.00   0.0  0
 GUI  CONST_25  N29   C2   C1   C6    180.00   0.0  0
 GUI  CONST_26  N7    C4   N5   C6    180.00   0.0  0
 GUI  CONST_27  C10   C9   C8   N7    180.00   0.0  0
 GUI  CONST_28  C12   C13  C8   N7    180.00   0.0  0
 GUI  CONST_29  O14   C13  C8   C9    180.00   0.0  0
 GUI  CONST_30  O14   C13  C12  C11   180.00   0.0  0
 GUI  CONST_31  C32   C31  C30  N29   180.00   0.0  0
 GUI  CONST_32  C34   C35  C30  N29   180.00   0.0  0
 GUI  CONST_33  S36   C31  C32  C33   180.00   0.0  0
 GUI  CONST_34  S36   C31  C30  C35   180.00   0.0  0
 GUI  CONST_35  H6    C6   C1   C2    180.00   0.0  0
 GUI  CONST_36  H10   C10  C9   C8    180.00   0.0  0
 GUI  CONST_37  H12   C12  C13  C8    180.00   0.0  0
 GUI  CONST_38  H9    C9   C10  C11   180.00   0.0  0
 GUI  CONST_39  H32   C32  C31  C30   180.00   0.0  0
 GUI  CONST_40  H34   C34  C35  C30   180.00   0.0  0
 GUI  CONST_41  H35   C35  C30  C31   180.00   0.0  0
 GUI  CONST_42  H33   C33  C32  C31   180.00   0.0  0
 GUI  Var_01    C17   N16  C11  C10    -8.20  30.0  2
 GUI  Var_02    C18   C17  N16  C11  -163.72  30.0  1
 GUI  Var_03    C20   C21  N16  C11   163.36  30.0  1
 GUI  Var_04    C19   C18  C17  N16   -56.71  30.0  1
 GUI  Var_05    C19   C20  C21  N16    56.39  30.0  1
 GUI  Var_06    C24   C23  N22  C19   178.60  30.0  1
 GUI  Var_07    C26   C27  N22  C19  -178.68  30.0  1
 GUI  Var_08    N25   C24  C23  N22    58.02  30.0  1
 GUI  Var_09    N25   C26  C27  N22   -58.14  30.0  1
 GUI  Var_10    C26   N25  C24  C23   -57.25  30.0  1
 GUI  Var_11    C27   C26  N25  C24    57.28  30.0  1
 GUI  Var_12    C30   N29  C2   C1   -179.85  30.0  2
 GUI  Var_13    C31   C30  N29  C2   -145.35  30.0  2
 GUI  Var_14    C8    N7   C4   N3    178.75  30.0  2
 GUI  Var_15    C9    C8   N7   C4     29.08  30.0  2
 GUI  Var_16    C37   S36  C31  C30    71.44  30.0  2
 GUI  Var_17    H281  C28  N25  C24    61.46  30.0  3
 GUI  Var_18    C38   C37  S36  C31    62.19  30.0  3
 GUI  Var_19    H151  C15  O14  C13   -63.61  30.0  3
 GUI  Var_20    H381  C38  C37  S36  -177.76  30.0  3
 GUI  Var_21    H391  C39  C37  S36    59.42  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
 GUI  chir_01  C19  C18  C20  N22  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
 GUI  plan-1  C1   0.020
 GUI  plan-1  C2   0.020
 GUI  plan-1  N3   0.020
 GUI  plan-1  C4   0.020
 GUI  plan-1  N5   0.020
 GUI  plan-1  C6   0.020
 GUI  plan-1  N7   0.020
 GUI  plan-1  N29  0.020
 GUI  plan-1  CL   0.020
 GUI  plan-1  H6   0.020
 GUI  plan-2  N7   0.020
 GUI  plan-2  C8   0.020
 GUI  plan-2  C9   0.020
 GUI  plan-2  C10  0.020
 GUI  plan-2  C11  0.020
 GUI  plan-2  C12  0.020
 GUI  plan-2  C13  0.020
 GUI  plan-2  O14  0.020
 GUI  plan-2  N16  0.020
 GUI  plan-2  H9   0.020
 GUI  plan-2  H10  0.020
 GUI  plan-2  H12  0.020
 GUI  plan-3  N29  0.020
 GUI  plan-3  C30  0.020
 GUI  plan-3  C31  0.020
 GUI  plan-3  C32  0.020
 GUI  plan-3  C33  0.020
 GUI  plan-3  C34  0.020
 GUI  plan-3  C35  0.020
 GUI  plan-3  S36  0.020
 GUI  plan-3  H35  0.020
 GUI  plan-3  H32  0.020
 GUI  plan-3  H33  0.020
 GUI  plan-3  H34  0.020

