# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 22 15:58:43 2022
#   Inital geometry file: a 175 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c2Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=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
 80M  80M  "sulfonato-thiacalix[4]arene"  ligand  64  48  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_80M
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
 80M  C01  C  CR16  0  -0.160  10.5638   0.8634   3.4214
 80M  C02  C  CR6   0  -0.241   9.4465   1.6896   3.4079
 80M  C03  C  CR16  0  -0.185   9.5066   2.9676   3.9372
 80M  C04  C  CR6   0  -0.270  10.6893   3.4168   4.5024
 80M  C05  C  CR6   0   0.468  11.8239   2.5910   4.5427
 80M  C06  C  CR6   0  -0.248  11.7407   1.2980   4.0003
 80M  C08  C  CR6   0  -0.254  12.5344  -1.1154   4.9499
 80M  C09  C  CR16  0  -0.203  12.2804  -2.3240   4.3233
 80M  C10  C  CR6   0  -0.245  11.8309  -3.4056   5.0658
 80M  C11  C  CR16  0  -0.191  11.5837  -3.2825   6.4269
 80M  C12  C  CR6   0  -0.279  11.8161  -2.0725   7.0550
 80M  C13  C  CR6   0   0.524  12.3450  -0.9872   6.3323
 80M  C16  C  CR6   0  -0.256  10.1782  -0.7269   8.7485
 80M  C17  C  CR6   0   0.456  10.3277   0.4893   9.4281
 80M  C18  C  CR6   0  -0.263   9.3203   1.4632   9.3257
 80M  C19  C  CR16  0  -0.154   8.1707   1.1998   8.6072
 80M  C20  C  CR6   0  -0.246   8.0298  -0.0256   7.9724
 80M  C21  C  CR16  0  -0.170   9.0209  -0.9926   8.0386
 80M  C27  C  CR6   0  -0.277   9.2350   4.1203   8.7340
 80M  C28  C  CR6   0   0.529  10.1032   4.1740   7.6334
 80M  C29  C  CR6   0  -0.226   9.7675   4.9904   6.5437
 80M  C30  C  CR16  0  -0.206   8.6515   5.8035   6.5999
 80M  C31  C  CR6   0  -0.239   7.8431   5.7902   7.7292
 80M  C32  C  CR16  0  -0.194   8.1168   4.9387   8.7874
 80M  O14  O  OH1   0  -0.577  12.6501   0.1690   6.8970
 80M  O23  O  OS    0  -0.664   6.4619   0.7501   6.0207
 80M  O24  O  OS    0  -0.692   5.3819  -0.0454   7.9797
 80M  O25  O  OS    0  -0.604   6.6035  -1.6927   6.5428
 80M  O34  O  OS    0  -0.705   5.2864   6.0481   7.0818
 80M  O35  O  OS    0  -0.624   6.7469   8.0569   7.0362
 80M  O36  O  OS    0  -0.627   6.0063   6.9674   9.1764
 80M  O38  O  OH1   0  -0.582  11.2213   3.4732   7.5474
 80M  O39  O  OH1   0  -0.582  11.4498   0.6671  10.1125
 80M  O41  O  OS    0  -0.706  10.0138  -5.2355   4.5215
 80M  O42  O  OS    0  -0.632  12.2259  -6.0045   5.0128
 80M  O43  O  OS    0  -0.625  11.8172  -4.7976   2.8548
 80M  O44  O  OH1   0  -0.579  12.9806   2.9819   5.0505
 80M  O46  O  OS    0  -0.636   7.0337   2.2218   2.5449
 80M  O47  O  OS    0  -0.740   7.4176   0.0230   3.6339
 80M  O48  O  OS    0  -0.640   8.3151   0.3721   1.4428
 80M  S07  S  S2    0   0.117  13.1690   0.2440   4.0126
 80M  S15  S  S2    0   0.110  11.5176  -1.8983   8.7923
 80M  S22  S  S     0   1.506   6.5962  -0.3244   6.9997
 80M  S26  S  S2    0   0.087   9.5712   3.0453  10.1018
 80M  S33  S  S     0   1.468   6.4495   6.8686   7.8060
 80M  S37  S  S2    0   0.087  10.8147   5.0753   5.1210
 80M  S40  S  S     0   1.465  11.5661  -4.9560   4.2709
 80M  S45  S  S     0   1.456   7.9675   1.1178   2.6326
 80M  H1   H  HCR6  0   0.305  10.5250  -0.1250   2.9807
 80M  H2   H  HCR6  0   0.305   8.6483   3.6261   3.9062
 80M  H3   H  HCR6  0   0.306  12.4405  -2.4074   3.2570
 80M  H4   H  HCR6  0   0.312  11.1948  -4.1108   7.0057
 80M  H5   H  HCR6  0   0.320   7.3965   1.9543   8.5428
 80M  H6   H  HCR6  0   0.312   8.9108  -1.9415   7.5301
 80M  H7   H  HCR6  0   0.309   8.4255   6.4474   5.7597
 80M  H8   H  HCR6  0   0.314   7.4705   4.8953   9.6541
 80M  H9   H  HOH1  0   0.485  12.6796   0.0896   7.8636
 80M  H10  H  HOH1  0   0.488  11.4997   3.1294   8.4083
 80M  H11  H  HOH1  0   0.490  11.5211   1.5592  10.4857
 80M  H12  H  HOH1  0   0.482  12.8926   3.8578   5.4608
 80M  H13  H  H     0   0.514   5.3041  -0.7124   8.6854
 80M  H14  H  H     0   0.505   5.3831   6.0375   6.1141
 80M  H15  H  H     0   0.504   9.4399  -4.6487   3.9997
 80M  H16  H  H     0   0.499   7.0479   0.3976   4.4750

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
 80M  O46  S45  double    1.449  0.020  1.449
 80M  S45  O48  double    1.447  0.020  1.447
 80M  S45  O47  single    1.582  0.020  1.582
 80M  S45  C02  single    1.765  0.020  1.765
 80M  O43  S40  double    1.447  0.020  1.447
 80M  C02  C01  aromatic  1.390  0.020  1.390
 80M  C02  C03  aromatic  1.385  0.020  1.385
 80M  C01  C06  single    1.382  0.020  1.382
 80M  O42  S40  double    1.444  0.020  1.444
 80M  C03  C04  single    1.386  0.020  1.386
 80M  C06  S07  single    1.775  0.020  1.775
 80M  C06  C05  aromatic  1.405  0.020  1.405
 80M  S40  O41  single    1.597  0.020  1.597
 80M  S40  C10  single    1.762  0.020  1.762
 80M  S07  C08  single    1.769  0.020  1.769
 80M  C09  C10  aromatic  1.387  0.020  1.387
 80M  C09  C08  single    1.385  0.020  1.385
 80M  C04  C05  aromatic  1.404  0.020  1.404
 80M  C04  S37  single    1.775  0.020  1.775
 80M  C05  O44  single    1.322  0.020  1.322
 80M  C10  C11  aromatic  1.389  0.020  1.389
 80M  C08  C13  aromatic  1.401  0.020  1.401
 80M  S37  C29  single    1.769  0.020  1.769
 80M  O35  S33  double    1.447  0.020  1.447
 80M  C11  C12  single    1.383  0.020  1.383
 80M  C13  C12  aromatic  1.407  0.020  1.407
 80M  C13  O14  single    1.322  0.020  1.322
 80M  C30  C29  single    1.382  0.020  1.382
 80M  C30  C31  aromatic  1.389  0.020  1.389
 80M  C29  C28  aromatic  1.402  0.020  1.402
 80M  C12  S15  single    1.771  0.020  1.771
 80M  S33  C31  single    1.764  0.020  1.764
 80M  S33  O36  double    1.444  0.020  1.444
 80M  S33  O34  single    1.597  0.020  1.597
 80M  C31  C32  aromatic  1.385  0.020  1.385
 80M  C28  O38  single    1.322  0.020  1.322
 80M  C28  C27  aromatic  1.403  0.020  1.403
 80M  C32  C27  single    1.387  0.020  1.387
 80M  O23  S22  double    1.460  0.020  1.460
 80M  S15  C16  single    1.780  0.020  1.780
 80M  C27  S26  single    1.772  0.020  1.772
 80M  C16  C21  single    1.384  0.020  1.384
 80M  C16  C17  aromatic  1.401  0.020  1.401
 80M  C21  C20  aromatic  1.386  0.020  1.386
 80M  O39  C17  single    1.326  0.020  1.326
 80M  C17  C18  aromatic  1.405  0.020  1.405
 80M  C20  S22  single    1.758  0.020  1.758
 80M  C20  C19  aromatic  1.387  0.020  1.387
 80M  S22  O25  double    1.443  0.020  1.443
 80M  S22  O24  single    1.585  0.020  1.585
 80M  C18  C19  single    1.381  0.020  1.381
 80M  C18  S26  single    1.780  0.020  1.780
 80M  C01  H1   single    0.930  0.020  1.080
 80M  C03  H2   single    0.930  0.020  1.080
 80M  C09  H3   single    0.930  0.020  1.080
 80M  C11  H4   single    0.930  0.020  1.080
 80M  C19  H5   single    0.930  0.020  1.080
 80M  C21  H6   single    0.930  0.020  1.080
 80M  C30  H7   single    0.930  0.020  1.080
 80M  C32  H8   single    0.930  0.020  1.080
 80M  O14  H9   single    0.850  0.020  0.980
 80M  O38  H10  single    0.850  0.020  0.980
 80M  O39  H11  single    0.850  0.020  0.980
 80M  O44  H12  single    0.850  0.020  0.980
 80M  O24  H13  single    0.850  0.020  0.980
 80M  O34  H14  single    0.850  0.020  0.980
 80M  O41  H15  single    0.850  0.020  0.980
 80M  O47  H16  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
 80M  H1   C01  C06  119.22  3.000
 80M  H1   C01  C02  120.65  3.000
 80M  C06  C01  C02  120.13  3.000
 80M  S45  C02  C03  120.22  3.000
 80M  C03  C02  C01  120.67  3.000
 80M  S45  C02  C01  119.04  3.000
 80M  H2   C03  C04  119.43  3.000
 80M  H2   C03  C02  121.08  3.000
 80M  C04  C03  C02  119.48  3.000
 80M  S37  C04  C05  118.86  3.000
 80M  S37  C04  C03  120.36  3.000
 80M  C05  C04  C03  120.72  3.000
 80M  O44  C05  C06  118.18  3.000
 80M  O44  C05  C04  122.96  3.000
 80M  C06  C05  C04  118.85  3.000
 80M  S07  C06  C05  119.75  3.000
 80M  C05  C06  C01  120.12  3.000
 80M  S07  C06  C01  120.10  3.000
 80M  S07  C08  C13  120.06  3.000
 80M  C13  C08  C09  120.10  3.000
 80M  S07  C08  C09  119.78  3.000
 80M  H3   C09  C10  121.04  3.000
 80M  H3   C09  C08  119.10  3.000
 80M  C10  C09  C08  119.86  3.000
 80M  S40  C10  C11  119.56  3.000
 80M  C11  C10  C09  120.88  3.000
 80M  S40  C10  C09  119.56  3.000
 80M  H4   C11  C12  119.14  3.000
 80M  H4   C11  C10  121.33  3.000
 80M  C12  C11  C10  119.52  3.000
 80M  S15  C12  C13  119.42  3.000
 80M  S15  C12  C11  120.21  3.000
 80M  C13  C12  C11  120.32  3.000
 80M  O14  C13  C12  122.80  3.000
 80M  O14  C13  C08  118.04  3.000
 80M  C12  C13  C08  119.14  3.000
 80M  S15  C16  C21  121.05  3.000
 80M  C21  C16  C17  120.32  3.000
 80M  S15  C16  C17  118.62  3.000
 80M  O39  C17  C18  123.45  3.000
 80M  C18  C17  C16  119.33  3.000
 80M  O39  C17  C16  117.19  3.000
 80M  S26  C18  C19  120.91  3.000
 80M  S26  C18  C17  118.90  3.000
 80M  C19  C18  C17  120.17  3.000
 80M  H5   C19  C20  121.04  3.000
 80M  H5   C19  C18  119.55  3.000
 80M  C20  C19  C18  119.42  3.000
 80M  S22  C20  C21  119.40  3.000
 80M  S22  C20  C19  119.09  3.000
 80M  C21  C20  C19  121.45  3.000
 80M  H6   C21  C20  121.10  3.000
 80M  H6   C21  C16  119.64  3.000
 80M  C20  C21  C16  119.25  3.000
 80M  S26  C27  C32  118.77  3.000
 80M  S26  C27  C28  120.76  3.000
 80M  C32  C27  C28  120.44  3.000
 80M  O38  C28  C29  117.41  3.000
 80M  O38  C28  C27  123.65  3.000
 80M  C29  C28  C27  118.93  3.000
 80M  S37  C29  C30  118.86  3.000
 80M  C30  C29  C28  120.28  3.000
 80M  S37  C29  C28  120.75  3.000
 80M  H7   C30  C31  121.02  3.000
 80M  H7   C30  C29  119.15  3.000
 80M  C31  C30  C29  119.83  3.000
 80M  S33  C31  C32  119.90  3.000
 80M  C32  C31  C30  120.79  3.000
 80M  S33  C31  C30  119.30  3.000
 80M  H8   C32  C31  121.23  3.000
 80M  H8   C32  C27  119.26  3.000
 80M  C31  C32  C27  119.51  3.000
 80M  H9   O14  C13  111.15  3.000
 80M  H13  O24  S22  112.86  3.000
 80M  H14  O34  S33  112.61  3.000
 80M  H10  O38  C28  111.94  3.000
 80M  H11  O39  C17  112.60  3.000
 80M  H15  O41  S40  112.57  3.000
 80M  H12  O44  C05  110.46  3.000
 80M  H16  O47  S45  113.88  3.000
 80M  C08  S07  C06   99.87  3.000
 80M  C16  S15  C12   99.64  3.000
 80M  O25  S22  O24  111.51  3.000
 80M  O24  S22  O23  102.39  3.000
 80M  O25  S22  O23  119.09  3.000
 80M  O24  S22  C20  104.64  3.000
 80M  O25  S22  C20  109.41  3.000
 80M  O23  S22  C20  108.72  3.000
 80M  C27  S26  C18  100.13  3.000
 80M  O36  S33  O35  120.79  3.000
 80M  O36  S33  O34  104.00  3.000
 80M  O35  S33  O34  109.29  3.000
 80M  O34  S33  C31  103.98  3.000
 80M  O36  S33  C31  109.01  3.000
 80M  O35  S33  C31  108.46  3.000
 80M  C29  S37  C04  101.17  3.000
 80M  O43  S40  O42  120.20  3.000
 80M  O42  S40  O41  103.67  3.000
 80M  O43  S40  O41  109.96  3.000
 80M  O41  S40  C10  103.25  3.000
 80M  O42  S40  C10  109.78  3.000
 80M  O43  S40  C10  108.61  3.000
 80M  O48  S45  O47  104.32  3.000
 80M  O47  S45  O46  109.97  3.000
 80M  O48  S45  O46  119.87  3.000
 80M  O47  S45  C02  103.73  3.000
 80M  O48  S45  C02  109.08  3.000
 80M  O46  S45  C02  108.65  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
 80M  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 80M  CONST_03  C04  C05  C06  C01     0.00   0.0  0
 80M  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 80M  CONST_05  C05  C04  C03  C02     0.00   0.0  0
 80M  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 80M  CONST_07  C06  C05  C04  C03     0.00   0.0  0
 80M  CONST_15  C11  C10  C09  C08     0.00   0.0  0
 80M  CONST_16  C11  C12  C13  C08     0.00   0.0  0
 80M  CONST_17  C12  C11  C10  C09     0.00   0.0  0
 80M  CONST_18  C12  C13  C08  C09     0.00   0.0  0
 80M  CONST_19  C13  C08  C09  C10     0.00   0.0  0
 80M  CONST_20  C13  C12  C11  C10     0.00   0.0  0
 80M  CONST_25  C19  C20  C21  C16     0.00   0.0  0
 80M  CONST_26  C19  C18  C17  C16     0.00   0.0  0
 80M  CONST_27  C20  C21  C16  C17     0.00   0.0  0
 80M  CONST_28  C20  C19  C18  C17     0.00   0.0  0
 80M  CONST_30  C21  C16  C17  C18     0.00   0.0  0
 80M  CONST_31  C21  C20  C19  C18     0.00   0.0  0
 80M  CONST_35  C30  C29  C28  C27     0.00   0.0  0
 80M  CONST_36  C30  C31  C32  C27     0.00   0.0  0
 80M  CONST_37  C31  C30  C29  C28     0.00   0.0  0
 80M  CONST_38  C31  C32  C27  C28     0.00   0.0  0
 80M  CONST_39  C32  C31  C30  C29     0.00   0.0  0
 80M  CONST_40  C32  C27  C28  C29     0.00   0.0  0
 80M  CONST_41  O44  C05  C06  C01   180.00   0.0  0
 80M  CONST_42  O44  C05  C04  C03   180.00   0.0  0
 80M  CONST_43  S45  C02  C03  C04   180.00   0.0  0
 80M  CONST_44  S45  C02  C01  C06   180.00   0.0  0
 80M  CONST_45  S40  C10  C09  C08   180.00   0.0  0
 80M  CONST_46  O14  C13  C08  C09   180.00   0.0  0
 80M  CONST_47  O14  C13  C12  C11   180.00   0.0  0
 80M  CONST_48  S40  C10  C11  C12   180.00   0.0  0
 80M  CONST_49  S22  C20  C21  C16   180.00   0.0  0
 80M  CONST_50  S22  C20  C19  C18   180.00   0.0  0
 80M  CONST_51  O39  C17  C18  C19   180.00   0.0  0
 80M  CONST_52  O39  C17  C16  C21   180.00   0.0  0
 80M  CONST_53  S33  C31  C32  C27   180.00   0.0  0
 80M  CONST_54  S33  C31  C30  C29   180.00   0.0  0
 80M  CONST_55  O38  C28  C29  C30   180.00   0.0  0
 80M  CONST_56  O38  C28  C27  C32   180.00   0.0  0
 80M  CONST_57  S07  C08  C13  O14     0.00   0.0  0
 80M  CONST_58  S15  C12  C13  O14     0.00   0.0  0
 80M  CONST_59  S37  C29  C28  O38     0.00   0.0  0
 80M  CONST_60  S26  C27  C28  O38     0.00   0.0  0
 80M  CONST_61  S15  C16  C17  O39     0.00   0.0  0
 80M  CONST_62  S26  C18  C17  O39     0.00   0.0  0
 80M  CONST_63  S07  C06  C05  O44     0.00   0.0  0
 80M  CONST_64  S37  C04  C05  O44     0.00   0.0  0
 80M  CONST_65  H2   C03  C02  C01   180.00   0.0  0
 80M  CONST_66  H1   C01  C02  C03   180.00   0.0  0
 80M  CONST_67  H1   C01  C06  C05   180.00   0.0  0
 80M  CONST_68  H2   C03  C04  C05   180.00   0.0  0
 80M  CONST_69  H4   C11  C10  C09   180.00   0.0  0
 80M  CONST_70  H3   C09  C10  C11   180.00   0.0  0
 80M  CONST_71  H3   C09  C08  C13   180.00   0.0  0
 80M  CONST_72  H4   C11  C12  C13   180.00   0.0  0
 80M  CONST_73  H6   C21  C16  C17   180.00   0.0  0
 80M  CONST_74  H5   C19  C18  C17   180.00   0.0  0
 80M  CONST_75  H6   C21  C20  C19   180.00   0.0  0
 80M  CONST_76  H5   C19  C20  C21   180.00   0.0  0
 80M  CONST_77  H7   C30  C29  C28   180.00   0.0  0
 80M  CONST_78  H8   C32  C27  C28   180.00   0.0  0
 80M  CONST_79  H8   C32  C31  C30   180.00   0.0  0
 80M  CONST_80  H7   C30  C31  C32   180.00   0.0  0
 80M  CONST_81  H1   C01  C06  S07     0.00   0.0  0
 80M  CONST_82  H3   C09  C08  S07     0.00   0.0  0
 80M  CONST_83  H4   C11  C12  S15     0.00   0.0  0
 80M  CONST_84  H6   C21  C16  S15     0.00   0.0  0
 80M  CONST_85  H8   C32  C27  S26     0.00   0.0  0
 80M  CONST_86  H5   C19  C18  S26     0.00   0.0  0
 80M  CONST_87  H2   C03  C04  S37     0.00   0.0  0
 80M  CONST_88  H7   C30  C29  S37     0.00   0.0  0
 80M  Var_01    O46  S45  C02  C01  -170.38  30.0  2
 80M  Var_02    O48  S45  C02  C01   -38.08  30.0  2
 80M  Var_03    O47  S45  C02  C01    72.65  30.0  2
 80M  Var_04    O46  S45  C02  C03     6.60  30.0  2
 80M  Var_05    O48  S45  C02  C03   138.89  30.0  2
 80M  Var_06    O47  S45  C02  C03  -110.38  30.0  2
 80M  Var_07    O43  S40  C10  C09    -3.23  30.0  2
 80M  Var_08    O42  S40  C10  C09   130.02  30.0  2
 80M  Var_09    O41  S40  C10  C09  -119.93  30.0  2
 80M  Var_10    O43  S40  C10  C11   176.63  30.0  2
 80M  Var_11    O42  S40  C10  C11   -50.12  30.0  2
 80M  Var_12    O41  S40  C10  C11    59.92  30.0  2
 80M  Var_13    O23  S22  C20  C19    53.70  30.0  2
 80M  Var_14    O25  S22  C20  C19  -174.71  30.0  2
 80M  Var_15    O24  S22  C20  C19   -55.12  30.0  2
 80M  Var_16    O23  S22  C20  C21  -123.36  30.0  2
 80M  Var_17    O25  S22  C20  C21     8.23  30.0  2
 80M  Var_18    O24  S22  C20  C21   127.82  30.0  2
 80M  Var_19    O35  S33  C31  C30   -30.17  30.0  2
 80M  Var_20    O36  S33  C31  C30  -163.48  30.0  2
 80M  Var_21    O34  S33  C31  C30    86.06  30.0  2
 80M  Var_22    O35  S33  C31  C32   150.08  30.0  2
 80M  Var_23    O36  S33  C31  C32    16.77  30.0  2
 80M  Var_24    O34  S33  C31  C32   -93.69  30.0  2

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
 80M  plan-1  C01  0.020
 80M  plan-1  C02  0.020
 80M  plan-1  C03  0.020
 80M  plan-1  C04  0.020
 80M  plan-1  C05  0.020
 80M  plan-1  C06  0.020
 80M  plan-1  O44  0.020
 80M  plan-1  S07  0.020
 80M  plan-1  S37  0.020
 80M  plan-1  S45  0.020
 80M  plan-1  H1   0.020
 80M  plan-1  H2   0.020
 80M  plan-2  C08  0.020
 80M  plan-2  C09  0.020
 80M  plan-2  C10  0.020
 80M  plan-2  C11  0.020
 80M  plan-2  C12  0.020
 80M  plan-2  C13  0.020
 80M  plan-2  O14  0.020
 80M  plan-2  S07  0.020
 80M  plan-2  S15  0.020
 80M  plan-2  S40  0.020
 80M  plan-2  H3   0.020
 80M  plan-2  H4   0.020
 80M  plan-3  C16  0.020
 80M  plan-3  C17  0.020
 80M  plan-3  C18  0.020
 80M  plan-3  C19  0.020
 80M  plan-3  C20  0.020
 80M  plan-3  C21  0.020
 80M  plan-3  O39  0.020
 80M  plan-3  S15  0.020
 80M  plan-3  S22  0.020
 80M  plan-3  S26  0.020
 80M  plan-3  H5   0.020
 80M  plan-3  H6   0.020
 80M  plan-4  C27  0.020
 80M  plan-4  C28  0.020
 80M  plan-4  C29  0.020
 80M  plan-4  C30  0.020
 80M  plan-4  C31  0.020
 80M  plan-4  C32  0.020
 80M  plan-4  O38  0.020
 80M  plan-4  S26  0.020
 80M  plan-4  S33  0.020
 80M  plan-4  S37  0.020
 80M  plan-4  H7   0.020
 80M  plan-4  H8   0.020

