# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 20:53:47 2022
#   Inital geometry file: a 136 line input string
#   Ligand name: 1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)N[S](=O)(=O)c2occ(c2)C(C)(C)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
 RM5  RM5  "1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea"
  ligand  56  29  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RM5
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
 RM5  C1   C   CR15  0  -0.007  15.2212  38.7711  125.3626
 RM5  C2   C   CR5   0   0.037  14.6023  38.2450  124.2745
 RM5  C3   C   CR15  0  -0.346  13.9727  37.0474  124.7322
 RM5  C13  C   CH3   0  -0.660  15.3450  37.8507  121.9448
 RM5  C14  C   C     0   0.757  16.1979  34.6388  126.9511
 RM5  C17  C   CR6   0   0.153  18.4835  33.9538  126.6956
 RM5  C18  C   CR6   0   0.202  19.1481  34.7547  125.7606
 RM5  C19  C   CR16  0  -0.321  20.1322  34.1708  124.9689
 RM5  C20  C   CR6   0   0.007  20.4386  32.8330  125.1270
 RM5  C21  C   CR16  0  -0.325  19.8045  32.0512  126.0752
 RM5  C22  C   CR6   0   0.171  18.8157  32.6065  126.8796
 RM5  C24  C   CH1   0  -0.336  18.8426  36.2262  125.5813
 RM5  C25  C   CH3   0  -0.641  20.0796  37.0810  125.8630
 RM5  C26  C   CH3   0  -0.646  18.2828  36.5134  124.1886
 RM5  C27  C   CH1   0  -0.314  18.0992  31.7432  127.8952
 RM5  C28  C   CH3   0  -0.642  17.0161  30.9084  127.2093
 RM5  C29  C   CH3   0  -0.653  19.0556  30.8515  128.6847
 RM5  C4   C   CR5   0   0.127  14.2656  36.9677  126.0492
 RM5  O5   O   O     0  -0.394  15.0227  38.0029  126.4508
 RM5  C6   C   CT    0   0.134  14.5549  38.7762  122.8640
 RM5  O7   O   OH1   0  -0.658  13.2163  38.7413  122.4020
 RM5  C8   C   CH3   0  -0.688  15.1162  40.1937  122.7933
 RM5  S9   S   S     0   1.370  13.8113  35.7957  127.2526
 RM5  N10  N   NC1   0  -0.836  15.2664  35.2118  127.8148
 RM5  O11  O   OS    0  -0.632  13.2354  36.4722  128.3954
 RM5  O12  O   OS    0  -0.613  13.0771  34.7594  126.5671
 RM5  N15  N   NH1   0  -0.764  17.4354  34.5138  127.4728
 RM5  O16  O   O     0  -0.470  15.8896  34.2992  125.8276
 RM5  CL1  CL  CL    0  -0.132  21.6536  32.1181  124.1148
 RM5  H1   H   HCR5  0   0.298  15.8209  39.6555  125.5092
 RM5  H2   H   HCR5  0   0.292  13.3883  36.3489  124.1558
 RM5  H3   H   HCH3  0   0.240  16.3911  37.8209  122.2465
 RM5  H4   H   HCH3  0   0.237  14.9565  36.8318  121.9762
 RM5  H5   H   HCH3  0   0.239  15.2978  38.2058  120.9141
 RM5  H6   H   HCR6  0   0.273  20.6565  34.7617  124.2287
 RM5  H7   H   HCR6  0   0.271  20.0759  31.0091  126.1794
 RM5  H8   H   HCH1  0   0.245  18.0825  36.5129  126.3095
 RM5  H9   H   HCH3  0   0.233  20.4695  36.8993  126.8650
 RM5  H10  H   HCH3  0   0.223  20.8806  36.8802  125.1498
 RM5  H11  H   HCH3  0   0.233  19.8290  38.1400  125.7873
 RM5  H12  H   HCH3  0   0.231  18.0183  37.5683  124.0989
 RM5  H13  H   HCH3  0   0.223  19.0127  36.2890  123.4087
 RM5  H14  H   HCH3  0   0.233  17.3855  35.9273  123.9902
 RM5  H15  H   HCH1  0   0.242  17.6059  32.4031  128.6111
 RM5  H16  H   HCH3  0   0.232  16.4619  30.3223  127.9441
 RM5  H17  H   HCH3  0   0.233  16.3030  31.5354  126.6739
 RM5  H18  H   HCH3  0   0.223  17.4584  30.2147  126.4917
 RM5  H19  H   HCH3  0   0.237  18.5127  30.3415  129.4811
 RM5  H20  H   HCH3  0   0.223  19.5099  30.0813  128.0594
 RM5  H21  H   HCH3  0   0.234  19.8576  31.4311  129.1429
 RM5  H22  H   HOH1  0   0.446  12.6928  39.3479  122.9378
 RM5  H23  H   HCH3  0   0.238  14.5530  40.8785  123.4308
 RM5  H24  H   HCH3  0   0.233  16.1608  40.2276  123.1045
 RM5  H25  H   HCH3  0   0.247  15.0634  40.5620  121.7685
 RM5  H26  H   HNC1  0   0.444  15.5400  35.5618  128.7266
 RM5  H27  H   HNH1  0   0.416  17.6403  34.8530  128.4013

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
 RM5  C13  C6   single    1.525  0.020  1.525
 RM5  O7   C6   single    1.417  0.020  1.417
 RM5  C8   C6   single    1.526  0.020  1.526
 RM5  C6   C2   single    1.508  0.020  1.508
 RM5  CL1  C20  single    1.735  0.020  1.735
 RM5  C26  C24  single    1.528  0.020  1.528
 RM5  C2   C3   aromatic  1.428  0.020  1.428
 RM5  C2   C1   aromatic  1.358  0.020  1.358
 RM5  C3   C4   aromatic  1.352  0.020  1.352
 RM5  C19  C20  aromatic  1.381  0.020  1.381
 RM5  C19  C18  aromatic  1.391  0.020  1.391
 RM5  C20  C21  aromatic  1.383  0.020  1.383
 RM5  C1   O5   aromatic  1.347  0.020  1.347
 RM5  C24  C18  single    1.514  0.020  1.514
 RM5  C24  C25  single    1.530  0.020  1.530
 RM5  O16  C14  double    1.213  0.020  1.213
 RM5  C18  C17  aromatic  1.399  0.020  1.399
 RM5  C4   O5   aromatic  1.344  0.020  1.344
 RM5  C4   S9   single    1.740  0.020  1.740
 RM5  C21  C22  aromatic  1.390  0.020  1.390
 RM5  O12  S9   double    1.443  0.020  1.443
 RM5  C17  C22  aromatic  1.400  0.020  1.400
 RM5  C17  N15  single    1.420  0.020  1.420
 RM5  C22  C27  single    1.513  0.020  1.513
 RM5  C14  N15  single    1.349  0.020  1.349
 RM5  C14  N10  single    1.394  0.020  1.394
 RM5  C28  C27  single    1.530  0.020  1.530
 RM5  S9   N10  single    1.666  0.020  1.666
 RM5  S9   O11  double    1.447  0.020  1.447
 RM5  C27  C29  single    1.528  0.020  1.528
 RM5  C1   H1   single    0.930  0.020  1.080
 RM5  C3   H2   single    0.930  0.020  1.080
 RM5  C13  H3   single    0.970  0.020  1.090
 RM5  C13  H4   single    0.970  0.020  1.090
 RM5  C13  H5   single    0.970  0.020  1.090
 RM5  C19  H6   single    0.930  0.020  1.080
 RM5  C21  H7   single    0.930  0.020  1.080
 RM5  C24  H8   single    0.970  0.020  1.090
 RM5  C25  H9   single    0.970  0.020  1.090
 RM5  C25  H10  single    0.970  0.020  1.090
 RM5  C25  H11  single    0.970  0.020  1.090
 RM5  C26  H12  single    0.970  0.020  1.090
 RM5  C26  H13  single    0.970  0.020  1.090
 RM5  C26  H14  single    0.970  0.020  1.090
 RM5  C27  H15  single    0.970  0.020  1.090
 RM5  C28  H16  single    0.970  0.020  1.090
 RM5  C28  H17  single    0.970  0.020  1.090
 RM5  C28  H18  single    0.970  0.020  1.090
 RM5  C29  H19  single    0.970  0.020  1.090
 RM5  C29  H20  single    0.970  0.020  1.090
 RM5  C29  H21  single    0.970  0.020  1.090
 RM5  O7   H22  single    0.850  0.020  0.980
 RM5  C8   H23  single    0.970  0.020  1.090
 RM5  C8   H24  single    0.970  0.020  1.090
 RM5  C8   H25  single    0.970  0.020  1.090
 RM5  N10  H26  single    0.860  0.020  1.020
 RM5  N15  H27  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
 RM5  H1   C1   O5   116.10  3.000
 RM5  H1   C1   C2   132.85  3.000
 RM5  O5   C1   C2   111.06  3.000
 RM5  C6   C2   C3   125.54  3.000
 RM5  C3   C2   C1   105.60  3.000
 RM5  C6   C2   C1   128.86  3.000
 RM5  H2   C3   C4   126.90  3.000
 RM5  H2   C3   C2   127.66  3.000
 RM5  C4   C3   C2   105.44  3.000
 RM5  H5   C13  H4   108.40  3.000
 RM5  H5   C13  H3   108.18  3.000
 RM5  H4   C13  H3   107.97  3.000
 RM5  H5   C13  C6   110.45  3.000
 RM5  H4   C13  C6   111.40  3.000
 RM5  H3   C13  C6   110.32  3.000
 RM5  O16  C14  N15  124.42  3.000
 RM5  N15  C14  N10  114.31  3.000
 RM5  O16  C14  N10  121.27  3.000
 RM5  N15  C17  C22  118.87  3.000
 RM5  N15  C17  C18  119.38  3.000
 RM5  C22  C17  C18  121.74  3.000
 RM5  C24  C18  C19  118.90  3.000
 RM5  C24  C18  C17  122.67  3.000
 RM5  C19  C18  C17  118.42  3.000
 RM5  H6   C19  C20  119.96  3.000
 RM5  H6   C19  C18  120.17  3.000
 RM5  C20  C19  C18  119.87  3.000
 RM5  CL1  C20  C21  119.21  3.000
 RM5  C21  C20  C19  121.62  3.000
 RM5  CL1  C20  C19  119.17  3.000
 RM5  H7   C21  C22  120.49  3.000
 RM5  H7   C21  C20  119.71  3.000
 RM5  C22  C21  C20  119.80  3.000
 RM5  C27  C22  C21  119.81  3.000
 RM5  C27  C22  C17  121.66  3.000
 RM5  C21  C22  C17  118.50  3.000
 RM5  H8   C24  C26  107.68  3.000
 RM5  H8   C24  C25  107.08  3.000
 RM5  C26  C24  C25  111.04  3.000
 RM5  H8   C24  C18  108.49  3.000
 RM5  C25  C24  C18  110.99  3.000
 RM5  C26  C24  C18  111.38  3.000
 RM5  H11  C25  H10  107.58  3.000
 RM5  H11  C25  H9   107.92  3.000
 RM5  H10  C25  H9   107.91  3.000
 RM5  H11  C25  C24  110.11  3.000
 RM5  H10  C25  C24  111.74  3.000
 RM5  H9   C25  C24  111.42  3.000
 RM5  H14  C26  H13  108.06  3.000
 RM5  H14  C26  H12  107.78  3.000
 RM5  H13  C26  H12  107.58  3.000
 RM5  H14  C26  C24  111.50  3.000
 RM5  H13  C26  C24  111.57  3.000
 RM5  H12  C26  C24  110.20  3.000
 RM5  H15  C27  C29  107.28  3.000
 RM5  H15  C27  C28  107.69  3.000
 RM5  C29  C27  C28  110.88  3.000
 RM5  H15  C27  C22  108.02  3.000
 RM5  C29  C27  C22  112.55  3.000
 RM5  C28  C27  C22  110.22  3.000
 RM5  H18  C28  H17  107.92  3.000
 RM5  H18  C28  H16  107.88  3.000
 RM5  H17  C28  H16  107.91  3.000
 RM5  H18  C28  C27  110.77  3.000
 RM5  H17  C28  C27  111.68  3.000
 RM5  H16  C28  C27  110.53  3.000
 RM5  H21  C29  H20  108.05  3.000
 RM5  H21  C29  H19  107.94  3.000
 RM5  H20  C29  H19  107.20  3.000
 RM5  H21  C29  C27  111.55  3.000
 RM5  H20  C29  C27  112.12  3.000
 RM5  H19  C29  C27  109.80  3.000
 RM5  S9   C4   O5   117.34  3.000
 RM5  S9   C4   C3   131.07  3.000
 RM5  O5   C4   C3   111.58  3.000
 RM5  C4   O5   C1   106.32  3.000
 RM5  C8   C6   O7   110.81  3.000
 RM5  C8   C6   C13  110.19  3.000
 RM5  O7   C6   C13  106.14  3.000
 RM5  C8   C6   C2   111.04  3.000
 RM5  O7   C6   C2   109.03  3.000
 RM5  C13  C6   C2   109.50  3.000
 RM5  H22  O7   C6   108.45  3.000
 RM5  H25  C8   H24  107.70  3.000
 RM5  H25  C8   H23  108.18  3.000
 RM5  H24  C8   H23  107.93  3.000
 RM5  H25  C8   C6   109.85  3.000
 RM5  H24  C8   C6   111.59  3.000
 RM5  H23  C8   C6   111.45  3.000
 RM5  O12  S9   O11  120.54  3.000
 RM5  O11  S9   N10  104.18  3.000
 RM5  O12  S9   N10  110.67  3.000
 RM5  O11  S9   C4   109.58  3.000
 RM5  N10  S9   C4   103.97  3.000
 RM5  O12  S9   C4   106.74  3.000
 RM5  H26  N10  S9   114.72  3.000
 RM5  H26  N10  C14  121.25  3.000
 RM5  S9   N10  C14  121.26  3.000
 RM5  H27  N15  C17  119.08  3.000
 RM5  H27  N15  C14  120.72  3.000
 RM5  C17  N15  C14  120.14  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
 RM5  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 RM5  CONST_02  C3   C4   O5   C1      0.00   0.0  0
 RM5  CONST_03  O5   C4   C3   C2      0.00   0.0  0
 RM5  CONST_04  C4   O5   C1   C2      0.00   0.0  0
 RM5  CONST_05  O5   C1   C2   C3      0.00   0.0  0
 RM5  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 RM5  CONST_07  C20  C21  C22  C17     0.00   0.0  0
 RM5  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 RM5  CONST_09  C21  C22  C17  C18     0.00   0.0  0
 RM5  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 RM5  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 RM5  CONST_12  S9   C4   O5   C1    180.00   0.0  0
 RM5  CONST_13  S9   C4   C3   C2    180.00   0.0  0
 RM5  CONST_14  CL1  C20  C19  C18   180.00   0.0  0
 RM5  CONST_15  C27  C22  C17  C18   180.00   0.0  0
 RM5  CONST_16  N15  C17  C18  C19   180.00   0.0  0
 RM5  CONST_17  C24  C18  C19  C20   180.00   0.0  0
 RM5  CONST_18  C27  C22  C21  C20   180.00   0.0  0
 RM5  CONST_19  N15  C17  C22  C21   180.00   0.0  0
 RM5  CONST_20  CL1  C20  C21  C22   180.00   0.0  0
 RM5  CONST_21  C24  C18  C17  C22   180.00   0.0  0
 RM5  CONST_22  C6   C2   C3   C4    180.00   0.0  0
 RM5  CONST_23  C6   C2   C1   O5    180.00   0.0  0
 RM5  CONST_24  H2   C3   C2   C1    180.00   0.0  0
 RM5  CONST_25  H1   C1   C2   C3    180.00   0.0  0
 RM5  CONST_26  H6   C19  C18  C17   180.00   0.0  0
 RM5  CONST_27  H7   C21  C22  C17   180.00   0.0  0
 RM5  CONST_28  H7   C21  C20  C19   180.00   0.0  0
 RM5  CONST_29  H6   C19  C20  C21   180.00   0.0  0
 RM5  CONST_30  H1   C1   O5   C4    180.00   0.0  0
 RM5  CONST_31  H2   C3   C4   O5    180.00   0.0  0
 RM5  CONST_36  O16  C14  N15  C17     0.00   0.0  0
 RM5  CONST_37  N10  C14  N15  C17   180.00   0.0  0
 RM5  CONST_40  H27  N15  C14  O16   180.00   0.0  0
 RM5  CONST_41  H26  N10  C14  O16   180.00   0.0  0
 RM5  CONST_42  H27  N15  C14  N10     0.00   0.0  0
 RM5  CONST_43  H26  N10  C14  N15     0.00   0.0  0
 RM5  Var_01    C13  C6   C2   C1    111.80  30.0  1
 RM5  Var_02    O7   C6   C2   C1   -132.47  30.0  1
 RM5  Var_03    C8   C6   C2   C1    -10.10  30.0  1
 RM5  Var_04    C13  C6   C2   C3    -68.48  30.0  1
 RM5  Var_05    O7   C6   C2   C3     47.25  30.0  1
 RM5  Var_06    C8   C6   C2   C3    169.61  30.0  1
 RM5  Var_07    O12  S9   C4   C3      4.28  30.0  2
 RM5  Var_08    N10  S9   C4   C3    121.32  30.0  2
 RM5  Var_09    O11  S9   C4   C3   -127.80  30.0  2
 RM5  Var_10    C26  C24  C18  C17  -116.18  30.0  2
 RM5  Var_11    C25  C24  C18  C17   119.54  30.0  2
 RM5  Var_12    C28  C27  C22  C17    98.41  30.0  2
 RM5  Var_13    C29  C27  C22  C17  -137.24  30.0  2
 RM5  Var_14    C26  C24  C18  C19    64.05  30.0  2
 RM5  Var_15    C25  C24  C18  C19   -60.23  30.0  2
 RM5  Var_16    C28  C27  C22  C21   -79.70  30.0  2
 RM5  Var_17    C29  C27  C22  C21    44.65  30.0  2
 RM5  Var_18    O12  S9   C4   O5   -176.83  30.0  2
 RM5  Var_19    N10  S9   C4   O5    -59.78  30.0  2
 RM5  Var_20    O11  S9   C4   O5     51.09  30.0  2
 RM5  Var_21    H8   C24  C18  C17     2.16  30.0  2
 RM5  Var_22    H15  C27  C22  C17   -19.00  30.0  2
 RM5  Var_23    H8   C24  C18  C19  -177.61  30.0  2
 RM5  Var_24    H15  C27  C22  C21   162.89  30.0  2
 RM5  Var_25    C4   S9   N10  C14   -57.03  30.0  1
 RM5  Var_26    H3   C13  C6   C2    -62.02  30.0  3
 RM5  Var_27    H4   C13  C6   C2     57.89  30.0  3
 RM5  Var_28    H5   C13  C6   C2    178.42  30.0  3
 RM5  Var_29    H23  C8   C6   C2    -59.55  30.0  3
 RM5  Var_30    H24  C8   C6   C2     61.20  30.0  3
 RM5  Var_31    H25  C8   C6   C2   -179.43  30.0  3
 RM5  Var_32    H12  C26  C24  C18   176.90  30.0  3
 RM5  Var_33    H13  C26  C24  C18   -63.67  30.0  3
 RM5  Var_34    H14  C26  C24  C18    57.26  30.0  3
 RM5  Var_35    H9   C25  C24  C18   -56.96  30.0  3
 RM5  Var_36    H10  C25  C24  C18    63.83  30.0  3
 RM5  Var_37    H11  C25  C24  C18  -176.68  30.0  3
 RM5  Var_38    H16  C28  C27  C22  -177.09  30.0  3
 RM5  Var_39    H17  C28  C27  C22   -56.94  30.0  3
 RM5  Var_40    H18  C28  C27  C22    63.39  30.0  3
 RM5  Var_41    H19  C29  C27  C22   173.16  30.0  3
 RM5  Var_42    H20  C29  C27  C22   -67.79  30.0  3
 RM5  Var_43    H21  C29  C27  C22    53.55  30.0  3
 RM5  Var_44    H26  N10  S9   C4    104.31  30.0  3
 RM5  Var_45    O12  S9   N10  C14    57.24  30.0  1
 RM5  Var_46    O11  S9   N10  C14  -171.80  30.0  1
 RM5  Var_47    H23  C8   C6   C13   178.95  30.0  3
 RM5  Var_48    H24  C8   C6   C13   -60.30  30.0  3
 RM5  Var_49    H25  C8   C6   C13    59.07  30.0  3
 RM5  Var_50    H12  C26  C24  C25   -58.85  30.0  3
 RM5  Var_51    H13  C26  C24  C25    60.58  30.0  3
 RM5  Var_52    H14  C26  C24  C25  -178.49  30.0  3
 RM5  Var_53    H9   C25  C24  C26   178.57  30.0  3
 RM5  Var_54    H10  C25  C24  C26   -60.63  30.0  3
 RM5  Var_55    H11  C25  C24  C26    58.86  30.0  3
 RM5  Var_56    H19  C29  C27  C28   -62.86  30.0  3
 RM5  Var_57    H20  C29  C27  C28    56.19  30.0  3
 RM5  Var_58    H21  C29  C27  C28   177.53  30.0  3
 RM5  Var_59    H16  C28  C27  C29    57.61  30.0  3
 RM5  Var_60    H17  C28  C27  C29   177.76  30.0  3
 RM5  Var_61    H18  C28  C27  C29   -61.92  30.0  3
 RM5  Var_62    H3   C13  C6   O7   -179.57  30.0  3
 RM5  Var_63    H4   C13  C6   O7    -59.67  30.0  3
 RM5  Var_64    H5   C13  C6   O7     60.87  30.0  3
 RM5  Var_65    H23  C8   C6   O7     61.78  30.0  3
 RM5  Var_66    H24  C8   C6   O7   -177.48  30.0  3
 RM5  Var_67    H25  C8   C6   O7    -58.10  30.0  3
 RM5  Var_68    H3   C13  C6   C8     60.39  30.0  3
 RM5  Var_69    H4   C13  C6   C8   -179.70  30.0  3
 RM5  Var_70    H5   C13  C6   C8    -59.16  30.0  3
 RM5  Var_71    H26  N10  S9   O11   -10.46  30.0  3
 RM5  Var_72    H26  N10  S9   O12  -141.42  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
 RM5  plan-1  C1   0.020
 RM5  plan-1  C2   0.020
 RM5  plan-1  C3   0.020
 RM5  plan-1  C4   0.020
 RM5  plan-1  O5   0.020
 RM5  plan-1  C6   0.020
 RM5  plan-1  S9   0.020
 RM5  plan-1  H1   0.020
 RM5  plan-1  H2   0.020
 RM5  plan-2  C17  0.020
 RM5  plan-2  C18  0.020
 RM5  plan-2  C19  0.020
 RM5  plan-2  C20  0.020
 RM5  plan-2  C21  0.020
 RM5  plan-2  C22  0.020
 RM5  plan-2  C24  0.020
 RM5  plan-2  C27  0.020
 RM5  plan-2  N15  0.020
 RM5  plan-2  CL1  0.020
 RM5  plan-2  H6   0.020
 RM5  plan-2  H7   0.020
 RM5  plan-3  C14  0.020
 RM5  plan-3  C17  0.020
 RM5  plan-3  S9   0.020
 RM5  plan-3  N10  0.020
 RM5  plan-3  N15  0.020
 RM5  plan-3  O16  0.020
 RM5  plan-3  H26  0.020
 RM5  plan-3  H27  0.020

