# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 04:33:57 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: 1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)[S](=O)(=O)c1cc(Nc2nccc(n2)c3ccnc(c3)c4ccc(NC(=O)NC)cc4)ccc1Cl
#
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
 88C  88C  "1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea"
  ligand  67  39  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_88C
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
 88C  C10   C   CR16  0  -0.307  171.1679  177.5692  182.5432
 88C  N12   N   NH1   0  -0.774  171.0192  175.1476  182.2128
 88C  C13   C   CR6   0   0.593  172.0008  174.6406  183.0127
 88C  C15   C   CR16  0  -0.014  173.2208  172.8265  183.5531
 88C  C17   C   CR6   0   0.307  173.4984  174.8646  184.7034
 88C  C20   C   CR16  0  -0.062  174.7471  177.8938  186.5282
 88C  C22   C   CR6   0   0.245  175.2957  176.0728  187.7962
 88C  C24   C   CR16  0  -0.309  175.5913  174.3179  189.5686
 88C  C26   C   CR6   0   0.382  177.1938  174.5955  191.3620
 88C  C28   C   C     0   0.684  178.5141  174.6547  193.4653
 88C  C01   C   CH3   0  -0.667  171.9908  180.4629  186.4642
 88C  C02   C   CH2   0  -0.315  170.9170  179.9486  185.5210
 88C  C04   C   CH2   0  -0.283  170.3907  182.1673  184.4626
 88C  C05   C   CH3   0  -0.679  169.1378  182.3480  185.3010
 88C  C09   C   CR6   0  -0.125  170.5498  178.8093  182.5007
 88C  C11   C   CR6   0   0.399  170.4623  176.4182  182.1959
 88C  C16   C   CR16  0  -0.392  173.8777  173.5384  184.5461
 88C  C18   C   CR6   0   0.178  174.1143  175.7436  185.7225
 88C  C19   C   CR16  0  -0.377  174.1186  177.1262  185.5627
 88C  C23   C   CR6   0   0.059  175.9331  175.5555  189.0223
 88C  C25   C   CR16  0  -0.337  176.2028  173.8501  190.7149
 88C  C31   C   CH3   0  -0.554  178.8183  172.4013  194.5159
 88C  C32   C   CR16  0  -0.294  177.5429  175.8370  190.8232
 88C  C33   C   CR16  0  -0.277  176.9122  176.2984  189.6805
 88C  C34   C   CR16  0  -0.413  174.7151  175.2172  186.8586
 88C  C36   C   CR16  0  -0.328  169.1436  176.5496  181.7610
 88C  C37   C   CR16  0  -0.192  168.5350  177.7889  181.7067
 88C  C38   C   CR6   0  -0.052  169.2254  178.9269  182.0906
 88C  N03   N   N     0  -0.577  170.7411  180.7532  184.3110
 88C  N14   N   N     0  -0.447  172.2865  173.3546  182.7865
 88C  N21   N   N     0  -0.426  175.3170  177.3929  187.6137
 88C  N30   N   NH1   0  -0.652  178.9709  173.8347  194.4391
 88C  N35   N   N     0  -0.486  172.5654  175.4119  183.9298
 88C  O07   O   OS    0  -0.642  171.3941  181.2482  181.9313
 88C  O08   O   OS    0  -0.639  172.8544  179.7455  183.2772
 88C  O29   O   O     0  -0.516  178.7343  175.8582  193.4701
 88C  S06   S   S     0   1.391  171.5174  180.2363  182.9659
 88C  CL39  CL  CL    0  -0.095  168.3960  180.4382  182.0571
 88C  H1    H   HCR6  0   0.315  172.1999  177.4989  182.8433
 88C  H2    H   HNH1  0   0.414  170.5567  174.4519  181.6463
 88C  H3    H   HCR6  0   0.282  173.4660  171.7861  183.3717
 88C  H4    H   HCR6  0   0.266  174.7900  178.9713  186.4162
 88C  H5    H   HCR6  0   0.254  174.8168  173.7090  189.1199
 88C  H6    H   HCH3  0   0.240  172.0900  179.7814  187.3089
 88C  H7    H   HCH3  0   0.236  172.9576  180.5290  185.9670
 88C  H8    H   HCH3  0   0.235  171.7434  181.4471  186.8629
 88C  H9    H   HCH2  0   0.263  169.9540  179.9105  186.0317
 88C  H10   H   HCH2  0   0.264  171.1328  178.9178  185.2355
 88C  H11   H   HCH2  0   0.265  170.2170  182.5847  183.4743
 88C  H12   H   HCH2  0   0.240  171.2209  182.7269  184.9034
 88C  H13   H   HCH3  0   0.245  168.8624  183.4024  185.3009
 88C  H14   H   HCH3  0   0.232  168.3044  181.7795  184.8893
 88C  H15   H   HCH3  0   0.234  169.2790  182.0510  186.3401
 88C  H16   H   HCR6  0   0.279  174.6514  173.0737  185.1377
 88C  H17   H   HCR6  0   0.280  173.6679  177.5993  184.7027
 88C  H18   H   HCR6  0   0.269  175.9036  172.8912  191.1217
 88C  H19   H   HCH3  0   0.274  179.3410  172.0512  195.4011
 88C  H20   H   HCH3  0   0.243  177.7732  172.0967  194.6125
 88C  H21   H   HCH3  0   0.246  179.2523  171.8920  193.6529
 88C  H22   H   HCR6  0   0.275  178.3091  176.4417  191.2788
 88C  H23   H   HCR6  0   0.251  177.2035  177.2608  189.2814
 88C  H24   H   HCR6  0   0.268  174.7354  174.1485  187.0208
 88C  H25   H   HCR6  0   0.290  168.5799  175.6718  181.4699
 88C  H26   H   HCR6  0   0.292  167.5075  177.8665  181.3784
 88C  H27   H   HNH1  0   0.425  177.5448  173.0553  192.6288
 88C  H28   H   HNH1  0   0.402  179.4917  174.2932  195.1677
 88C  N27   N   NH1   0  -0.784  177.7884  174.0229  192.4810

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
 88C  C37   C36  aromatic  1.382  0.020  1.382
 88C  C37   C38  aromatic  1.385  0.020  1.385
 88C  C36   C11  aromatic  1.395  0.020  1.395
 88C  CL39  C38  single    1.724  0.020  1.724
 88C  C38   C09  aromatic  1.391  0.020  1.391
 88C  C11   N12  single    1.387  0.020  1.387
 88C  C11   C10  aromatic  1.394  0.020  1.394
 88C  O07   S06  double    1.452  0.020  1.452
 88C  N12   C13  single    1.364  0.020  1.364
 88C  C09   C10  aromatic  1.386  0.020  1.386
 88C  C09   S06  single    1.786  0.020  1.786
 88C  N14   C13  aromatic  1.337  0.020  1.337
 88C  N14   C15  aromatic  1.319  0.020  1.319
 88C  C13   N35  aromatic  1.325  0.020  1.325
 88C  S06   O08  double    1.458  0.020  1.458
 88C  S06   N03  single    1.637  0.020  1.637
 88C  C15   C16  aromatic  1.387  0.020  1.387
 88C  C05   C04  single    1.518  0.020  1.518
 88C  N35   C17  aromatic  1.330  0.020  1.330
 88C  C04   N03  single    1.465  0.020  1.465
 88C  N03   C02  single    1.464  0.020  1.464
 88C  C16   C17  aromatic  1.388  0.020  1.388
 88C  C17   C18  single    1.480  0.020  1.480
 88C  C02   C01  single    1.519  0.020  1.519
 88C  C19   C18  aromatic  1.392  0.020  1.392
 88C  C19   C20  aromatic  1.384  0.020  1.384
 88C  C18   C34  aromatic  1.389  0.020  1.389
 88C  C20   N21  aromatic  1.324  0.020  1.324
 88C  C34   C22  aromatic  1.396  0.020  1.396
 88C  N21   C22  aromatic  1.333  0.020  1.333
 88C  C22   C23  single    1.476  0.020  1.476
 88C  C23   C24  aromatic  1.395  0.020  1.395
 88C  C23   C33  aromatic  1.394  0.020  1.394
 88C  C24   C25  aromatic  1.381  0.020  1.381
 88C  C33   C32  aromatic  1.384  0.020  1.384
 88C  C25   C26  aromatic  1.399  0.020  1.399
 88C  C32   C26  aromatic  1.398  0.020  1.398
 88C  C26   N27  single    1.391  0.020  1.391
 88C  N27   C28  single    1.376  0.020  1.376
 88C  C28   O29  double    1.224  0.020  1.224
 88C  C28   N30  single    1.352  0.020  1.352
 88C  C31   N30  single    1.444  0.020  1.444
 88C  C10   H1   single    0.930  0.020  1.080
 88C  N12   H2   single    0.860  0.020  1.020
 88C  C15   H3   single    0.930  0.020  1.080
 88C  C20   H4   single    0.930  0.020  1.080
 88C  C24   H5   single    0.930  0.020  1.080
 88C  C01   H6   single    0.970  0.020  1.090
 88C  C01   H7   single    0.970  0.020  1.090
 88C  C01   H8   single    0.970  0.020  1.090
 88C  C02   H9   single    0.970  0.020  1.090
 88C  C02   H10  single    0.970  0.020  1.090
 88C  C04   H11  single    0.970  0.020  1.090
 88C  C04   H12  single    0.970  0.020  1.090
 88C  C05   H13  single    0.970  0.020  1.090
 88C  C05   H14  single    0.970  0.020  1.090
 88C  C05   H15  single    0.970  0.020  1.090
 88C  C16   H16  single    0.930  0.020  1.080
 88C  C19   H17  single    0.930  0.020  1.080
 88C  C25   H18  single    0.930  0.020  1.080
 88C  C31   H19  single    0.970  0.020  1.090
 88C  C31   H20  single    0.970  0.020  1.090
 88C  C31   H21  single    0.970  0.020  1.090
 88C  C32   H22  single    0.930  0.020  1.080
 88C  C33   H23  single    0.930  0.020  1.080
 88C  C34   H24  single    0.930  0.020  1.080
 88C  C36   H25  single    0.930  0.020  1.080
 88C  C37   H26  single    0.930  0.020  1.080
 88C  N27   H27  single    0.860  0.020  1.020
 88C  N30   H28  single    0.860  0.020  1.020

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
 88C  H1    C10  C11  120.04  3.000
 88C  H1    C10  C09  119.61  3.000
 88C  C11   C10  C09  120.35  3.000
 88C  H2    N12  C11  116.13  3.000
 88C  H2    N12  C13  113.75  3.000
 88C  C11   N12  C13  129.52  3.000
 88C  N35   C13  N14  125.89  3.000
 88C  N35   C13  N12  119.76  3.000
 88C  N14   C13  N12  114.34  3.000
 88C  H3    C15  N14  116.56  3.000
 88C  H3    C15  C16  120.34  3.000
 88C  N14   C15  C16  123.10  3.000
 88C  N35   C17  C18  116.62  3.000
 88C  C18   C17  C16  122.12  3.000
 88C  N35   C17  C16  121.26  3.000
 88C  H4    C20  N21  116.33  3.000
 88C  H4    C20  C19  119.81  3.000
 88C  N21   C20  C19  123.86  3.000
 88C  N21   C22  C34  121.46  3.000
 88C  N21   C22  C23  117.01  3.000
 88C  C34   C22  C23  121.53  3.000
 88C  H5    C24  C25  118.05  3.000
 88C  H5    C24  C23  120.79  3.000
 88C  C25   C24  C23  121.13  3.000
 88C  N27   C26  C32  124.69  3.000
 88C  N27   C26  C25  117.11  3.000
 88C  C32   C26  C25  118.17  3.000
 88C  O29   C28  N30  122.19  3.000
 88C  N30   C28  N27  114.50  3.000
 88C  O29   C28  N27  123.31  3.000
 88C  H8    C01  H7   108.27  3.000
 88C  H8    C01  H6   107.55  3.000
 88C  H7    C01  H6   108.13  3.000
 88C  H8    C01  C02  111.85  3.000
 88C  H7    C01  C02  111.38  3.000
 88C  H6    C01  C02  109.50  3.000
 88C  H10   C02  H9   105.31  3.000
 88C  H10   C02  N03  109.07  3.000
 88C  H9    C02  N03  107.47  3.000
 88C  H10   C02  C01  110.02  3.000
 88C  H9    C02  C01  110.20  3.000
 88C  N03   C02  C01  114.34  3.000
 88C  H12   C04  H11  106.94  3.000
 88C  H12   C04  N03  110.74  3.000
 88C  H11   C04  N03  108.35  3.000
 88C  H12   C04  C05  110.05  3.000
 88C  H11   C04  C05  108.94  3.000
 88C  N03   C04  C05  111.68  3.000
 88C  H15   C05  H14  108.49  3.000
 88C  H15   C05  H13  107.25  3.000
 88C  H14   C05  H13  108.15  3.000
 88C  H15   C05  C04  112.78  3.000
 88C  H14   C05  C04  111.12  3.000
 88C  H13   C05  C04  108.89  3.000
 88C  S06   C09  C38  121.67  3.000
 88C  S06   C09  C10  117.73  3.000
 88C  C38   C09  C10  120.60  3.000
 88C  C36   C11  N12  118.01  3.000
 88C  N12   C11  C10  123.36  3.000
 88C  C36   C11  C10  118.58  3.000
 88C  H16   C16  C17  123.04  3.000
 88C  H16   C16  C15  120.73  3.000
 88C  C17   C16  C15  116.23  3.000
 88C  C34   C18  C19  117.98  3.000
 88C  C34   C18  C17  121.21  3.000
 88C  C19   C18  C17  120.81  3.000
 88C  H17   C19  C18  121.69  3.000
 88C  H17   C19  C20  120.13  3.000
 88C  C18   C19  C20  118.17  3.000
 88C  C33   C23  C24  117.38  3.000
 88C  C33   C23  C22  120.58  3.000
 88C  C24   C23  C22  122.04  3.000
 88C  H18   C25  C26  119.57  3.000
 88C  H18   C25  C24  119.28  3.000
 88C  C26   C25  C24  121.15  3.000
 88C  H21   C31  H20  108.66  3.000
 88C  H21   C31  H19  107.61  3.000
 88C  H20   C31  H19  107.35  3.000
 88C  H21   C31  N30  112.28  3.000
 88C  H20   C31  N30  112.49  3.000
 88C  H19   C31  N30  108.22  3.000
 88C  H22   C32  C33  119.09  3.000
 88C  H22   C32  C26  120.88  3.000
 88C  C33   C32  C26  120.03  3.000
 88C  H23   C33  C32  118.58  3.000
 88C  H23   C33  C23  119.27  3.000
 88C  C32   C33  C23  122.14  3.000
 88C  H24   C34  C18  120.36  3.000
 88C  H24   C34  C22  119.83  3.000
 88C  C18   C34  C22  119.81  3.000
 88C  H25   C36  C37  119.16  3.000
 88C  H25   C36  C11  119.96  3.000
 88C  C37   C36  C11  120.88  3.000
 88C  H26   C37  C38  119.91  3.000
 88C  H26   C37  C36  119.65  3.000
 88C  C38   C37  C36  120.42  3.000
 88C  CL39  C38  C37  118.35  3.000
 88C  CL39  C38  C09  122.52  3.000
 88C  C37   C38  C09  119.12  3.000
 88C  S06   N03  C04  120.22  3.000
 88C  C04   N03  C02  118.28  3.000
 88C  S06   N03  C02  116.67  3.000
 88C  C15   N14  C13  115.99  3.000
 88C  C22   N21  C20  118.68  3.000
 88C  H28   N30  C31  117.95  3.000
 88C  H28   N30  C28  114.83  3.000
 88C  C31   N30  C28  127.20  3.000
 88C  C17   N35  C13  117.53  3.000
 88C  O08   S06  O07  117.67  3.000
 88C  O08   S06  N03  111.46  3.000
 88C  O07   S06  N03  108.98  3.000
 88C  N03   S06  C09  102.09  3.000
 88C  O08   S06  C09  106.47  3.000
 88C  O07   S06  C09  108.98  3.000
 88C  H27   N27  C28  117.57  3.000
 88C  H27   N27  C26  114.18  3.000
 88C  C28   N27  C26  127.73  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
 88C  CONST_01  C37   C36  C11  C10     0.00   0.0  0
 88C  CONST_02  C37   C38  C09  C10     0.00   0.0  0
 88C  CONST_03  C16   C15  N14  C13     0.00   0.0  0
 88C  CONST_04  C16   C17  N35  C13     0.00   0.0  0
 88C  CONST_05  C18   C17  N35  C13   180.00   0.0  0
 88C  CONST_06  N35   C13  N14  C15     0.00   0.0  0
 88C  CONST_07  N35   C17  C16  C15     0.00   0.0  0
 88C  CONST_08  C18   C17  C16  C15   180.00   0.0  0
 88C  CONST_09  N14   C13  N35  C17     0.00   0.0  0
 88C  CONST_10  N14   C15  C16  C17     0.00   0.0  0
 88C  CONST_11  C20   C19  C18  C17   180.00   0.0  0
 88C  CONST_12  C22   C34  C18  C17   180.00   0.0  0
 88C  CONST_13  C34   C18  C19  C20     0.00   0.0  0
 88C  CONST_14  C34   C22  N21  C20     0.00   0.0  0
 88C  CONST_15  C23   C22  N21  C20   180.00   0.0  0
 88C  CONST_16  C19   C18  C34  C22     0.00   0.0  0
 88C  CONST_17  C19   C20  N21  C22     0.00   0.0  0
 88C  CONST_18  C25   C24  C23  C22   180.00   0.0  0
 88C  CONST_19  C32   C33  C23  C22   180.00   0.0  0
 88C  CONST_22  C32   C33  C23  C24     0.00   0.0  0
 88C  CONST_23  C32   C26  C25  C24     0.00   0.0  0
 88C  CONST_24  C23   C24  C25  C26     0.00   0.0  0
 88C  CONST_25  C23   C33  C32  C26     0.00   0.0  0
 88C  CONST_26  C36   C37  C38  C09     0.00   0.0  0
 88C  CONST_27  C36   C11  C10  C09     0.00   0.0  0
 88C  CONST_28  C38   C37  C36  C11     0.00   0.0  0
 88C  CONST_29  C38   C09  C10  C11     0.00   0.0  0
 88C  CONST_32  N21   C20  C19  C18     0.00   0.0  0
 88C  CONST_33  N21   C22  C34  C18     0.00   0.0  0
 88C  CONST_34  C23   C22  C34  C18   180.00   0.0  0
 88C  CONST_36  C33   C23  C24  C25     0.00   0.0  0
 88C  CONST_37  C33   C32  C26  C25     0.00   0.0  0
 88C  CONST_41  CL39  C38  C09  C10   180.00   0.0  0
 88C  CONST_42  C37   C36  C11  N12   180.00   0.0  0
 88C  CONST_43  C09   C10  C11  N12   180.00   0.0  0
 88C  CONST_44  C15   N14  C13  N12   180.00   0.0  0
 88C  CONST_45  C17   N35  C13  N12   180.00   0.0  0
 88C  CONST_46  N27   C26  C25  C24   180.00   0.0  0
 88C  CONST_47  S06   C09  C10  C11   180.00   0.0  0
 88C  CONST_48  N27   C26  C32  C33   180.00   0.0  0
 88C  CONST_49  CL39  C38  C37  C36   180.00   0.0  0
 88C  CONST_50  S06   C09  C38  C37   180.00   0.0  0
 88C  CONST_51  H25   C36  C11  C10   180.00   0.0  0
 88C  CONST_52  H3    C15  N14  C13   180.00   0.0  0
 88C  CONST_53  H3    C15  C16  C17   180.00   0.0  0
 88C  CONST_54  H17   C19  C18  C17     0.00   0.0  0
 88C  CONST_55  H24   C34  C18  C17     0.00   0.0  0
 88C  CONST_56  H4    C20  N21  C22   180.00   0.0  0
 88C  CONST_57  H5    C24  C23  C22     0.00   0.0  0
 88C  CONST_58  H23   C33  C23  C22     0.00   0.0  0
 88C  CONST_59  H23   C33  C23  C24   180.00   0.0  0
 88C  CONST_60  H5    C24  C25  C26   180.00   0.0  0
 88C  CONST_61  H23   C33  C32  C26   180.00   0.0  0
 88C  CONST_62  H26   C37  C38  C09   180.00   0.0  0
 88C  CONST_63  H26   C37  C36  C11   180.00   0.0  0
 88C  CONST_64  H16   C16  C17  C18     0.00   0.0  0
 88C  CONST_65  H4    C20  C19  C18   180.00   0.0  0
 88C  CONST_66  H24   C34  C18  C19   180.00   0.0  0
 88C  CONST_67  H24   C34  C22  C23     0.00   0.0  0
 88C  CONST_68  H18   C25  C24  C23   180.00   0.0  0
 88C  CONST_69  H22   C32  C33  C23   180.00   0.0  0
 88C  CONST_70  H22   C32  C26  C25   180.00   0.0  0
 88C  CONST_71  H18   C25  C26  C32   180.00   0.0  0
 88C  CONST_72  H5    C24  C23  C33   180.00   0.0  0
 88C  CONST_73  H17   C19  C18  C34   180.00   0.0  0
 88C  CONST_74  H1    C10  C11  C36   180.00   0.0  0
 88C  CONST_75  H25   C36  C37  C38   180.00   0.0  0
 88C  CONST_76  H1    C10  C09  C38   180.00   0.0  0
 88C  CONST_77  H16   C16  C15  N14   180.00   0.0  0
 88C  CONST_78  H17   C19  C20  N21   180.00   0.0  0
 88C  CONST_79  H24   C34  C22  N21   180.00   0.0  0
 88C  CONST_80  H16   C16  C17  N35   180.00   0.0  0
 88C  CONST_83  H27   N27  C26  C25     0.00   0.0  0
 88C  CONST_84  H27   N27  C26  C32   180.00   0.0  0
 88C  CONST_85  O29   C28  N27  C26     0.00   0.0  0
 88C  CONST_86  N30   C28  N27  C26   180.00   0.0  0
 88C  CONST_87  O29   C28  N30  C31   180.00   0.0  0
 88C  CONST_88  N27   C28  N30  C31     0.00   0.0  0
 88C  CONST_89  H27   N27  C28  O29   180.00   0.0  0
 88C  CONST_90  H28   N30  C28  O29     0.00   0.0  0
 88C  CONST_91  H28   N30  C28  N27   180.00   0.0  0
 88C  CONST_92  H27   N27  C28  N30     0.00   0.0  0
 88C  Var_01    C13   N12  C11  C10    30.78  30.0  2
 88C  Var_02    C36   C11  N12  C13  -151.67  30.0  2
 88C  Var_03    N14   C13  N12  C11   178.53  30.0  2
 88C  Var_04    N35   C13  N12  C11    -0.51  30.0  2
 88C  Var_05    O07   S06  C09  C10   129.42  30.0  2
 88C  Var_06    O08   S06  C09  C10     1.56  30.0  2
 88C  Var_07    N03   S06  C09  C10  -115.41  30.0  2
 88C  Var_08    O07   S06  C09  C38   -49.73  30.0  2
 88C  Var_09    O08   S06  C09  C38  -177.59  30.0  2
 88C  Var_10    N03   S06  C09  C38    65.44  30.0  2
 88C  Var_11    H2    N12  C11  C10  -158.70  30.0  2
 88C  Var_12    H2    N12  C11  C36    18.84  30.0  2
 88C  Var_13    H2    N12  C13  N14     7.83  30.0  1
 88C  Var_14    H2    N12  C13  N35  -171.21  30.0  1
 88C  Var_15    C09   S06  N03  C02    73.19  30.0  1
 88C  Var_16    C09   S06  N03  C04  -131.83  30.0  1
 88C  Var_17    S06   N03  C02  C01    96.83  30.0  2
 88C  Var_18    C04   N03  C02  C01   -58.66  30.0  2
 88C  Var_19    O07   S06  N03  C02  -171.64  30.0  1
 88C  Var_20    O08   S06  N03  C02   -40.12  30.0  1
 88C  Var_21    C05   C04  N03  C02   -55.21  30.0  2
 88C  Var_22    O07   S06  N03  C04   -16.65  30.0  1
 88C  Var_23    O08   S06  N03  C04   114.86  30.0  1
 88C  Var_24    S06   N03  C04  C05   150.20  30.0  3
 88C  Var_25    H19   C31  N30  C28   177.48  30.0  3
 88C  Var_26    H20   C31  N30  C28   -64.09  30.0  3
 88C  Var_27    H21   C31  N30  C28    58.86  30.0  3
 88C  Var_28    H11   C04  N03  C02  -175.19  30.0  2
 88C  Var_29    H12   C04  N03  C02    67.82  30.0  2
 88C  Var_30    H9    C02  N03  C04    64.01  30.0  3
 88C  Var_31    H10   C02  N03  C04   177.70  30.0  3
 88C  Var_32    H13   C05  C04  N03  -174.35  30.0  3
 88C  Var_33    H14   C05  C04  N03   -55.33  30.0  3
 88C  Var_34    H15   C05  C04  N03    66.74  30.0  3
 88C  Var_35    H6    C01  C02  N03  -177.16  30.0  3
 88C  Var_36    H7    C01  C02  N03   -57.61  30.0  3
 88C  Var_37    H8    C01  C02  N03    63.71  30.0  3
 88C  Var_38    H11   C04  N03  S06    30.22  30.0  2
 88C  Var_39    H12   C04  N03  S06   -86.77  30.0  2
 88C  Var_40    H9    C02  N03  S06  -140.50  30.0  3
 88C  Var_41    H10   C02  N03  S06   -26.82  30.0  3

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
 88C  plan-1  C17   0.020
 88C  plan-1  C20   0.020
 88C  plan-1  C22   0.020
 88C  plan-1  C18   0.020
 88C  plan-1  C19   0.020
 88C  plan-1  C23   0.020
 88C  plan-1  C34   0.020
 88C  plan-1  N21   0.020
 88C  plan-1  H4    0.020
 88C  plan-1  H17   0.020
 88C  plan-1  H24   0.020
 88C  plan-2  C22   0.020
 88C  plan-2  C24   0.020
 88C  plan-2  C26   0.020
 88C  plan-2  C23   0.020
 88C  plan-2  C25   0.020
 88C  plan-2  C32   0.020
 88C  plan-2  C33   0.020
 88C  plan-2  H5    0.020
 88C  plan-2  H18   0.020
 88C  plan-2  H22   0.020
 88C  plan-2  H23   0.020
 88C  plan-2  N27   0.020
 88C  plan-3  C10   0.020
 88C  plan-3  N12   0.020
 88C  plan-3  C09   0.020
 88C  plan-3  C11   0.020
 88C  plan-3  C36   0.020
 88C  plan-3  C37   0.020
 88C  plan-3  C38   0.020
 88C  plan-3  S06   0.020
 88C  plan-3  CL39  0.020
 88C  plan-3  H1    0.020
 88C  plan-3  H25   0.020
 88C  plan-3  H26   0.020
 88C  plan-4  N12   0.020
 88C  plan-4  C13   0.020
 88C  plan-4  C15   0.020
 88C  plan-4  C17   0.020
 88C  plan-4  C16   0.020
 88C  plan-4  C18   0.020
 88C  plan-4  N14   0.020
 88C  plan-4  N35   0.020
 88C  plan-4  H3    0.020
 88C  plan-4  H16   0.020
 88C  plan-5  C26   0.020
 88C  plan-5  C28   0.020
 88C  plan-5  C31   0.020
 88C  plan-5  N30   0.020
 88C  plan-5  O29   0.020
 88C  plan-5  H27   0.020
 88C  plan-5  H28   0.020
 88C  plan-5  N27   0.020

