# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 03:36:02 2021
#   Inital geometry file: a 182 line input string
#   Ligand name: 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(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
 5X3  5X3  '5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid'  ligand  72  44  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5X3
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
 5X3  C10  C   C     0   0.532  38.9011  -1.0345  19.4465
 5X3  N12  N   NR15  0  -0.765  36.8281   0.1923  20.0442
 5X3  C13  C   CR56  0   0.275  36.0815   1.2208  19.5688
 5X3  C15  C   CR16  0  -0.374  36.0542   2.7089  17.6651
 5X3  C17  C   CR6   0  -0.198  34.3936   2.8397  19.4099
 5X3  C20  C   CR5   0  -0.195  34.4321   1.3198  21.4261
 5X3  C21  C   CR5   0   0.389  33.8846   0.0779  21.6893
 5X3  C22  C   CH3   0  -0.744  33.6313  -1.0820  20.7957
 5X3  O01  O   O     0  -0.421  42.9216  -5.0507  16.0029
 5X3  C03  C   CR5   0   0.248  41.4367  -4.5197  17.7288
 5X3  C04  C   CR15  0  -0.286  40.3277  -5.2552  17.4417
 5X3  C05  C   CR15  0  -0.270  39.3928  -4.9702  18.4657
 5X3  C06  C   CR5   0   0.115  40.0210  -4.0796  19.2764
 5X3  O08  O   OS    0  -0.621  38.5667  -4.2438  21.4007
 5X3  N09  N   NC1   0  -0.828  38.4500  -2.0773  20.2413
 5X3  C11  C   CR5   0   0.161  37.9238   0.0211  19.2185
 5X3  C14  C   CR56  0   0.084  36.6721   1.6704  18.3736
 5X3  C16  C   CR16  0  -0.181  34.9229   3.2868  18.1868
 5X3  C19  C   CR6   0   0.140  34.9406   1.8010  20.1412
 5X3  N23  N   NR15  0  -0.484  33.6063   0.0805  23.0024
 5X3  N24  N   N     0  -0.293  33.9417   1.2156  23.6166
 5X3  C25  C   CR5   0   0.258  34.4501   1.9856  22.6754
 5X3  C27  C   CR5   0   0.057  37.8672   0.9150  18.1725
 5X3  C29  C   CH2   0  -0.466  40.0754   1.9672  17.5761
 5X3  C30  C   CH2   0  -0.194  39.7053   3.2167  18.3450
 5X3  O31  O   O2    0  -0.481  39.0074   4.0935  17.4747
 5X3  C32  C   CR6   0   0.446  38.1838   5.0351  17.9727
 5X3  C33  C   CR16  0  -0.459  37.9742   5.2705  19.3254
 5X3  C34  C   CR6   0   0.230  37.0424   6.2177  19.7460
 5X3  C35  C   CH3   0  -0.726  36.8051   6.4348  21.2096
 5X3  C36  C   CR16  0  -0.437  37.4885   5.7888  17.0293
 5X3  C37  C   CR6   0   0.212  36.5612   6.7442  17.4120
 5X3  C38  C   CH3   0  -0.724  35.8102   7.5285  16.3795
 5X3  C39  C   CR6   0  -0.212  36.3497   6.9338  18.7781
 5X3  CL   CL  CL    0  -0.145  35.1708   8.1119  19.2852
 5X3  O41  O   O     0  -0.416  40.0221  -1.0443  18.9862
 5X3  O42  O   OS    0  -0.610  40.5979  -2.7409  21.4127
 5X3  O43  O   O     0  -0.379  41.2524  -3.7996  18.8485
 5X3  O44  O   OH1   0  -0.585  43.5732  -3.6288  17.6151
 5X3  H1   H   HNR5  0   0.416  36.7598  -0.1501  20.9910
 5X3  H2   H   HCR6  0   0.263  36.4533   3.0586  16.7231
 5X3  H3   H   HCH3  0   0.257  34.4055  -1.8441  20.9014
 5X3  H4   H   HCH3  0   0.266  32.6727  -1.5530  21.0113
 5X3  H5   H   HCH3  0   0.257  33.6222  -0.7606  19.7560
 5X3  H6   H   HCH3  0   0.249  34.9206   3.5609  24.0363
 5X3  H7   H   HCH3  0   0.243  36.0247   3.4316  22.6657
 5X3  H8   H   HCH3  0   0.240  34.4264   4.1146  22.4337
 5X3  H9   H   HCH2  0   0.250  38.3796   1.6712  16.2624
 5X3  H10  H   HCH2  0   0.258  39.2289   0.2049  16.6828
 5X3  H11  H   HCR5  0   0.300  40.1970  -5.9242  16.6075
 5X3  H12  H   HCR5  0   0.309  38.3972  -5.3660  18.5796
 5X3  H13  H   HNC1  0   0.444  37.4589  -2.2606  20.3533
 5X3  H14  H   HCR6  0   0.265  34.4390   4.0998  17.6642
 5X3  H15  H   HNR5  0   0.415  33.1909  -0.6686  23.5332
 5X3  H16  H   HCH2  0   0.247  40.6787   1.3486  18.2417
 5X3  H17  H   HCH2  0   0.244  40.7085   2.2208  16.7222
 5X3  H18  H   HCH2  0   0.241  40.6009   3.7112  18.7341
 5X3  H19  H   HCH2  0   0.225  39.0857   2.9384  19.2029
 5X3  H20  H   HCR6  0   0.267  38.5089   4.7129  20.0822
 5X3  H21  H   HCH3  0   0.248  35.7706   6.2157  21.4789
 5X3  H22  H   HCH3  0   0.247  37.4483   5.7924  21.8078
 5X3  H23  H   HCH3  0   0.249  36.9999   7.4681  21.5005
 5X3  H24  H   HCR6  0   0.255  37.6607   5.6033  15.9755
 5X3  H25  H   HCH3  0   0.249  34.7340   7.3712  16.4654
 5X3  H26  H   HCH3  0   0.249  35.9851   8.6000  16.4856
 5X3  H27  H   HCH3  0   0.250  36.1131   7.2367  15.3758
 5X3  H28  H   HOH1  0   0.499  44.4073  -3.5980  17.1216
 5X3  CL2  CL  CL    0  -0.130  32.9660   3.6261  19.9980
 5X3  C26  C   CH3   0  -0.750  34.9807   3.3443  22.9709
 5X3  C28  C   CH2   0  -0.527  38.8671   1.1509  17.0885
 5X3  S07  S   S     0   1.377  39.4547  -3.3107  20.7440
 5X3  C02  C   C     0   0.474  42.7166  -4.4340  17.0176

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
 5X3  C38  C37  single    1.498  0.020  1.498
 5X3  O01  C02  double    1.205  0.020  1.205
 5X3  C37  C36  aromatic  1.385  0.020  1.385
 5X3  C37  C39  aromatic  1.395  0.020  1.395
 5X3  C36  C32  aromatic  1.393  0.020  1.393
 5X3  C02  O44  single    1.319  0.020  1.319
 5X3  C02  C03  single    1.467  0.020  1.467
 5X3  C04  C03  aromatic  1.361  0.020  1.361
 5X3  C04  C05  aromatic  1.416  0.020  1.416
 5X3  C39  CL   single    1.742  0.020  1.742
 5X3  C39  C34  aromatic  1.389  0.020  1.389
 5X3  C32  O31  single    1.346  0.020  1.346
 5X3  C32  C33  aromatic  1.389  0.020  1.389
 5X3  O31  C30  single    1.419  0.020  1.419
 5X3  C03  O43  aromatic  1.344  0.020  1.344
 5X3  C28  C29  single    1.538  0.020  1.538
 5X3  C28  C27  single    1.494  0.020  1.494
 5X3  C05  C06  aromatic  1.358  0.020  1.358
 5X3  C34  C33  aromatic  1.394  0.020  1.394
 5X3  C34  C35  single    1.498  0.020  1.498
 5X3  O43  C06  aromatic  1.333  0.020  1.333
 5X3  C29  C30  single    1.513  0.020  1.513
 5X3  C15  C16  aromatic  1.373  0.020  1.373
 5X3  C15  C14  aromatic  1.401  0.020  1.401
 5X3  C27  C14  aromatic  1.428  0.020  1.428
 5X3  C27  C11  aromatic  1.377  0.020  1.377
 5X3  C06  S07  single    1.751  0.020  1.751
 5X3  C16  C17  aromatic  1.406  0.020  1.406
 5X3  C14  C13  aromatic  1.407  0.020  1.407
 5X3  O41  C10  double    1.212  0.020  1.212
 5X3  C11  C10  single    1.457  0.020  1.457
 5X3  C11  N12  aromatic  1.383  0.020  1.383
 5X3  C10  N09  single    1.387  0.020  1.387
 5X3  C22  C21  single    1.486  0.020  1.486
 5X3  C17  C19  aromatic  1.383  0.020  1.383
 5X3  C17  CL2  single    1.733  0.020  1.733
 5X3  C13  N12  aromatic  1.357  0.020  1.357
 5X3  C13  C19  aromatic  1.402  0.020  1.402
 5X3  N09  S07  single    1.668  0.020  1.668
 5X3  S07  O42  double    1.442  0.020  1.442
 5X3  S07  O08  double    1.446  0.020  1.446
 5X3  C19  C20  single    1.463  0.020  1.463
 5X3  C21  C20  aromatic  1.382  0.020  1.382
 5X3  C21  N23  aromatic  1.342  0.020  1.342
 5X3  C20  C25  aromatic  1.416  0.020  1.416
 5X3  N23  N24  aromatic  1.333  0.020  1.333
 5X3  C25  N24  aromatic  1.318  0.020  1.318
 5X3  C25  C26  single    1.488  0.020  1.488
 5X3  N12  H1   single    0.860  0.020  1.020
 5X3  C15  H2   single    0.930  0.020  1.080
 5X3  C22  H3   single    0.970  0.020  1.090
 5X3  C22  H4   single    0.970  0.020  1.090
 5X3  C22  H5   single    0.970  0.020  1.090
 5X3  C26  H6   single    0.970  0.020  1.090
 5X3  C26  H7   single    0.970  0.020  1.090
 5X3  C26  H8   single    0.970  0.020  1.090
 5X3  C28  H9   single    0.970  0.020  1.090
 5X3  C28  H10  single    0.970  0.020  1.090
 5X3  C04  H11  single    0.930  0.020  1.080
 5X3  C05  H12  single    0.930  0.020  1.080
 5X3  N09  H13  single    0.860  0.020  1.020
 5X3  C16  H14  single    0.930  0.020  1.080
 5X3  N23  H15  single    0.860  0.020  1.020
 5X3  C29  H16  single    0.970  0.020  1.090
 5X3  C29  H17  single    0.970  0.020  1.090
 5X3  C30  H18  single    0.970  0.020  1.090
 5X3  C30  H19  single    0.970  0.020  1.090
 5X3  C33  H20  single    0.930  0.020  1.080
 5X3  C35  H21  single    0.970  0.020  1.090
 5X3  C35  H22  single    0.970  0.020  1.090
 5X3  C35  H23  single    0.970  0.020  1.090
 5X3  C36  H24  single    0.930  0.020  1.080
 5X3  C38  H25  single    0.970  0.020  1.090
 5X3  C38  H26  single    0.970  0.020  1.090
 5X3  C38  H27  single    0.970  0.020  1.090
 5X3  O44  H28  single    0.850  0.020  0.980

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
 5X3  O41  C10  C11  124.55  3.000
 5X3  C11  C10  N09  114.61  3.000
 5X3  O41  C10  N09  120.84  3.000
 5X3  H1   N12  C11  124.89  3.000
 5X3  H1   N12  C13  123.28  3.000
 5X3  C11  N12  C13  108.70  3.000
 5X3  C19  C13  C14  123.79  3.000
 5X3  C19  C13  N12  128.19  3.000
 5X3  C14  C13  N12  108.00  3.000
 5X3  H2   C15  C16  119.93  3.000
 5X3  H2   C15  C14  121.18  3.000
 5X3  C16  C15  C14  118.89  3.000
 5X3  C19  C17  CL2  119.16  3.000
 5X3  CL2  C17  C16  117.46  3.000
 5X3  C19  C17  C16  123.37  3.000
 5X3  C25  C20  C19  128.01  3.000
 5X3  C25  C20  C21  105.04  3.000
 5X3  C19  C20  C21  126.88  3.000
 5X3  N23  C21  C22  123.67  3.000
 5X3  N23  C21  C20  105.46  3.000
 5X3  C22  C21  C20  130.86  3.000
 5X3  H5   C22  H4   108.02  3.000
 5X3  H5   C22  H3   107.74  3.000
 5X3  H4   C22  H3   107.64  3.000
 5X3  H5   C22  C21  110.21  3.000
 5X3  H4   C22  C21  111.62  3.000
 5X3  H3   C22  C21  111.46  3.000
 5X3  O43  C03  C04  110.70  3.000
 5X3  O43  C03  C02  119.49  3.000
 5X3  C04  C03  C02  129.81  3.000
 5X3  H11  C04  C05  127.24  3.000
 5X3  H11  C04  C03  126.70  3.000
 5X3  C05  C04  C03  106.06  3.000
 5X3  H12  C05  C06  127.24  3.000
 5X3  H12  C05  C04  127.79  3.000
 5X3  C06  C05  C04  104.97  3.000
 5X3  O43  C06  S07  118.39  3.000
 5X3  S07  C06  C05  129.69  3.000
 5X3  O43  C06  C05  111.92  3.000
 5X3  H13  N09  S07  114.94  3.000
 5X3  H13  N09  C10  121.15  3.000
 5X3  S07  N09  C10  122.19  3.000
 5X3  C27  C11  N12  109.92  3.000
 5X3  N12  C11  C10  121.87  3.000
 5X3  C27  C11  C10  128.09  3.000
 5X3  C27  C14  C15  133.64  3.000
 5X3  C27  C14  C13  107.57  3.000
 5X3  C15  C14  C13  118.78  3.000
 5X3  H14  C16  C17  119.43  3.000
 5X3  H14  C16  C15  120.11  3.000
 5X3  C17  C16  C15  120.46  3.000
 5X3  C20  C19  C17  125.02  3.000
 5X3  C20  C19  C13  120.35  3.000
 5X3  C17  C19  C13  114.63  3.000
 5X3  H15  N23  N24  119.59  3.000
 5X3  H15  N23  C21  126.82  3.000
 5X3  N24  N23  C21  113.59  3.000
 5X3  C25  N24  N23  105.39  3.000
 5X3  N24  C25  C26  121.94  3.000
 5X3  C26  C25  C20  127.53  3.000
 5X3  N24  C25  C20  110.52  3.000
 5X3  C14  C27  C11  105.71  3.000
 5X3  C11  C27  C28  128.78  3.000
 5X3  C14  C27  C28  125.38  3.000
 5X3  H17  C29  H16  106.74  3.000
 5X3  H17  C29  C30  110.31  3.000
 5X3  H16  C29  C30  107.07  3.000
 5X3  H17  C29  C28  109.31  3.000
 5X3  H16  C29  C28  109.09  3.000
 5X3  C30  C29  C28  114.04  3.000
 5X3  H19  C30  H18  107.43  3.000
 5X3  H19  C30  O31  111.07  3.000
 5X3  H18  C30  O31  109.96  3.000
 5X3  H19  C30  C29  109.08  3.000
 5X3  H18  C30  C29  110.71  3.000
 5X3  O31  C30  C29  108.59  3.000
 5X3  C32  O31  C30  120.40  3.000
 5X3  C36  C32  C33  119.50  3.000
 5X3  C33  C32  O31  124.82  3.000
 5X3  C36  C32  O31  115.66  3.000
 5X3  H20  C33  C34  118.02  3.000
 5X3  H20  C33  C32  121.30  3.000
 5X3  C34  C33  C32  120.67  3.000
 5X3  C39  C34  C35  121.79  3.000
 5X3  C35  C34  C33  119.94  3.000
 5X3  C39  C34  C33  118.26  3.000
 5X3  H23  C35  H22  107.87  3.000
 5X3  H23  C35  H21  107.08  3.000
 5X3  H22  C35  H21  107.83  3.000
 5X3  H23  C35  C34  111.67  3.000
 5X3  H22  C35  C34  110.96  3.000
 5X3  H21  C35  C34  111.23  3.000
 5X3  H24  C36  C37  119.54  3.000
 5X3  H24  C36  C32  119.11  3.000
 5X3  C37  C36  C32  121.33  3.000
 5X3  C39  C37  C38  121.84  3.000
 5X3  C39  C37  C36  117.75  3.000
 5X3  C38  C37  C36  120.40  3.000
 5X3  H27  C38  H26  107.96  3.000
 5X3  H27  C38  H25  107.97  3.000
 5X3  H26  C38  H25  106.99  3.000
 5X3  H27  C38  C37  110.83  3.000
 5X3  H26  C38  C37  111.51  3.000
 5X3  H25  C38  C37  111.39  3.000
 5X3  CL   C39  C37  118.65  3.000
 5X3  CL   C39  C34  118.90  3.000
 5X3  C37  C39  C34  122.45  3.000
 5X3  C06  O43  C03  106.35  3.000
 5X3  H28  O44  C02  110.34  3.000
 5X3  H8   C26  H7   106.97  3.000
 5X3  H8   C26  H6   108.27  3.000
 5X3  H7   C26  H6   108.10  3.000
 5X3  H8   C26  C25  111.45  3.000
 5X3  H7   C26  C25  111.02  3.000
 5X3  H6   C26  C25  110.87  3.000
 5X3  H10  C28  H9   106.27  3.000
 5X3  H10  C28  C29  108.52  3.000
 5X3  H9   C28  C29  109.76  3.000
 5X3  H10  C28  C27  110.79  3.000
 5X3  H9   C28  C27  109.01  3.000
 5X3  C29  C28  C27  112.32  3.000
 5X3  O42  S07  N09  108.97  3.000
 5X3  O42  S07  O08  122.10  3.000
 5X3  N09  S07  O08  104.13  3.000
 5X3  O08  S07  C06  107.21  3.000
 5X3  O42  S07  C06  107.81  3.000
 5X3  N09  S07  C06  105.48  3.000
 5X3  O44  C02  C03  112.51  3.000
 5X3  C03  C02  O01  121.80  3.000
 5X3  O44  C02  O01  125.69  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
 5X3  CONST_01  C14  C27  C11  N12     0.00   0.0  0
 5X3  CONST_02  C15  C14  C13  N12   180.00   0.0  0
 5X3  CONST_03  C27  C14  C13  N12     0.00   0.0  0
 5X3  CONST_04  C17  C19  C13  N12   180.00   0.0  0
 5X3  CONST_05  C20  C19  C13  N12     0.00   0.0  0
 5X3  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 5X3  CONST_07  C11  C27  C14  C13     0.00   0.0  0
 5X3  CONST_08  C27  C11  N12  C13     0.00   0.0  0
 5X3  CONST_09  C16  C17  C19  C13     0.00   0.0  0
 5X3  CONST_12  C19  C17  C16  C15     0.00   0.0  0
 5X3  CONST_13  C11  C27  C14  C15   180.00   0.0  0
 5X3  CONST_14  C19  C13  C14  C15     0.00   0.0  0
 5X3  CONST_15  C14  C15  C16  C17     0.00   0.0  0
 5X3  CONST_16  C14  C13  C19  C17     0.00   0.0  0
 5X3  CONST_19  C16  C17  C19  C20   180.00   0.0  0
 5X3  CONST_20  C14  C13  C19  C20   180.00   0.0  0
 5X3  CONST_21  N24  N23  C21  C20     0.00   0.0  0
 5X3  CONST_22  N23  N24  C25  C20     0.00   0.0  0
 5X3  CONST_23  N24  C25  C20  C21     0.00   0.0  0
 5X3  CONST_24  C25  N24  N23  C21     0.00   0.0  0
 5X3  CONST_25  C06  C05  C04  C03     0.00   0.0  0
 5X3  CONST_26  C05  C06  O43  C03     0.00   0.0  0
 5X3  CONST_27  C06  O43  C03  C04     0.00   0.0  0
 5X3  CONST_28  O43  C06  C05  C04     0.00   0.0  0
 5X3  CONST_29  O43  C03  C04  C05     0.00   0.0  0
 5X3  CONST_30  C14  C13  N12  C11     0.00   0.0  0
 5X3  CONST_31  C19  C13  N12  C11   180.00   0.0  0
 5X3  CONST_32  C27  C14  C15  C16   180.00   0.0  0
 5X3  CONST_33  C27  C14  C13  C19   180.00   0.0  0
 5X3  CONST_34  N23  C21  C20  C19   180.00   0.0  0
 5X3  CONST_35  N24  C25  C20  C19   180.00   0.0  0
 5X3  CONST_36  C25  C20  C21  N23     0.00   0.0  0
 5X3  CONST_37  C39  C37  C36  C32     0.00   0.0  0
 5X3  CONST_38  C39  C34  C33  C32     0.00   0.0  0
 5X3  CONST_39  C37  C36  C32  C33     0.00   0.0  0
 5X3  CONST_40  C37  C39  C34  C33     0.00   0.0  0
 5X3  CONST_41  C36  C37  C39  C34     0.00   0.0  0
 5X3  CONST_42  C36  C32  C33  C34     0.00   0.0  0
 5X3  CONST_43  C14  C27  C11  C10   180.00   0.0  0
 5X3  CONST_44  C13  N12  C11  C10   180.00   0.0  0
 5X3  CONST_45  C28  C27  C11  N12   180.00   0.0  0
 5X3  CONST_46  C28  C27  C14  C13   180.00   0.0  0
 5X3  CONST_47  CL2  C17  C19  C13   180.00   0.0  0
 5X3  CONST_48  CL2  C17  C16  C15   180.00   0.0  0
 5X3  CONST_49  C28  C27  C14  C15     0.00   0.0  0
 5X3  CONST_50  CL2  C17  C19  C20     0.00   0.0  0
 5X3  CONST_51  C26  C25  C20  C21   180.00   0.0  0
 5X3  CONST_52  C19  C20  C21  C22     0.00   0.0  0
 5X3  CONST_53  C25  C20  C21  C22   180.00   0.0  0
 5X3  CONST_54  N24  N23  C21  C22   180.00   0.0  0
 5X3  CONST_55  C19  C20  C25  C26     0.00   0.0  0
 5X3  CONST_56  N23  N24  C25  C26   180.00   0.0  0
 5X3  CONST_57  C05  C04  C03  C02   180.00   0.0  0
 5X3  CONST_58  C06  O43  C03  C02   180.00   0.0  0
 5X3  CONST_59  S07  C06  O43  C03   180.00   0.0  0
 5X3  CONST_60  S07  C06  C05  C04   180.00   0.0  0
 5X3  CONST_61  C37  C36  C32  O31   180.00   0.0  0
 5X3  CONST_62  C34  C33  C32  O31   180.00   0.0  0
 5X3  CONST_63  C38  C37  C36  C32   180.00   0.0  0
 5X3  CONST_64  C35  C34  C33  C32   180.00   0.0  0
 5X3  CONST_65  CL   C39  C34  C33   180.00   0.0  0
 5X3  CONST_66  C38  C37  C39  C34   180.00   0.0  0
 5X3  CONST_67  C37  C39  C34  C35   180.00   0.0  0
 5X3  CONST_68  CL   C39  C37  C36   180.00   0.0  0
 5X3  CONST_69  H2   C15  C14  C13   180.00   0.0  0
 5X3  CONST_70  H15  N23  C21  C20   180.00   0.0  0
 5X3  CONST_71  H12  C05  C04  C03   180.00   0.0  0
 5X3  CONST_72  H11  C04  C05  C06   180.00   0.0  0
 5X3  CONST_73  H14  C16  C15  C14   180.00   0.0  0
 5X3  CONST_75  H24  C36  C32  C33   180.00   0.0  0
 5X3  CONST_76  H20  C33  C32  C36   180.00   0.0  0
 5X3  CONST_77  C11  C10  N09  S07   180.00   0.0  0
 5X3  CONST_79  H28  O44  C02  C03   180.00   0.0  0
 5X3  CONST_80  O41  C10  N09  S07     0.00   0.0  0
 5X3  Var_01    O41  C10  C11  N12  -161.02  30.0  2
 5X3  Var_02    C04  C03  C02  O01     1.23  30.0  2
 5X3  Var_03    N09  S07  C06  C05   -78.80  30.0  2
 5X3  Var_04    C29  C28  C27  C11   -76.66  30.0  3
 5X3  Var_05    C36  C32  O31  C30  -176.33  30.0  3
 5X3  Var_06    H3   C22  C21  C20   100.26  30.0  2
 5X3  Var_07    H6   C26  C25  C20  -176.03  30.0  2
 5X3  Var_08    H21  C35  C34  C33  -118.97  30.0  2
 5X3  Var_09    H25  C38  C37  C36   119.71  30.0  2
 5X3  Var_10    C06  S07  N09  C10   -60.82  30.0  3
 5X3  Var_11    C30  C29  C28  C27   -48.76  30.0  3
 5X3  Var_12    H18  C30  O31  C32   -81.51  30.0  3
 5X3  Var_13    O31  C30  C29  C28   -63.74  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
 5X3  plan-1  C20  0.020
 5X3  plan-1  C21  0.020
 5X3  plan-1  C22  0.020
 5X3  plan-1  C19  0.020
 5X3  plan-1  N23  0.020
 5X3  plan-1  N24  0.020
 5X3  plan-1  C25  0.020
 5X3  plan-1  H15  0.020
 5X3  plan-1  C26  0.020
 5X3  plan-2  C03  0.020
 5X3  plan-2  C04  0.020
 5X3  plan-2  C05  0.020
 5X3  plan-2  C06  0.020
 5X3  plan-2  O43  0.020
 5X3  plan-2  H11  0.020
 5X3  plan-2  H12  0.020
 5X3  plan-2  S07  0.020
 5X3  plan-2  C02  0.020
 5X3  plan-3  O31  0.020
 5X3  plan-3  C32  0.020
 5X3  plan-3  C33  0.020
 5X3  plan-3  C34  0.020
 5X3  plan-3  C35  0.020
 5X3  plan-3  C36  0.020
 5X3  plan-3  C37  0.020
 5X3  plan-3  C38  0.020
 5X3  plan-3  C39  0.020
 5X3  plan-3  CL   0.020
 5X3  plan-3  H20  0.020
 5X3  plan-3  H24  0.020
 5X3  plan-4  C10  0.020
 5X3  plan-4  N12  0.020
 5X3  plan-4  C13  0.020
 5X3  plan-4  C15  0.020
 5X3  plan-4  C17  0.020
 5X3  plan-4  C20  0.020
 5X3  plan-4  C11  0.020
 5X3  plan-4  C14  0.020
 5X3  plan-4  C16  0.020
 5X3  plan-4  C19  0.020
 5X3  plan-4  C27  0.020
 5X3  plan-4  H1   0.020
 5X3  plan-4  H2   0.020
 5X3  plan-4  H14  0.020
 5X3  plan-4  CL2  0.020
 5X3  plan-4  C28  0.020
 5X3  plan-5  C10  0.020
 5X3  plan-5  N09  0.020
 5X3  plan-5  C11  0.020
 5X3  plan-5  O41  0.020
 5X3  plan-5  H13  0.020
 5X3  plan-5  S07  0.020
 5X3  plan-6  O01  0.020
 5X3  plan-6  C03  0.020
 5X3  plan-6  O44  0.020
 5X3  plan-6  H28  0.020
 5X3  plan-6  C02  0.020

