# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 21:19:00 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: 2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)c2cccc3nc([nH]c23)c4cccc5n(C)ccc45
#
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
 H1O  H1O  "2-(1-methylindol-4-yl)-7-(3,4,5-trimethoxyphenyl)-1~{H}-benzimidazole"
  ligand  54  31  .  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_H1O
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
 H1O  C01  C  CR16  0  -0.268  17.4581  66.4957  47.9975
 H1O  C02  C  CR16  0  -0.310  17.0536  65.2151  47.6712
 H1O  C03  C  CR56  0   0.380  17.0925  64.8525  46.3280
 H1O  C04  C  CR56  0   0.070  17.5149  65.7392  45.3088
 H1O  C05  C  CR6   0  -0.034  17.8974  67.0462  45.6700
 H1O  C06  C  CR16  0  -0.323  17.8743  67.3970  47.0126
 H1O  C08  C  CR15  0  -0.011  17.0094  63.7508  44.4079
 H1O  C09  C  CR15  0  -0.491  17.4589  65.0003  44.0869
 H1O  C10  C  CR5   0   0.411  18.2962  68.0402  44.6785
 H1O  C12  C  CR56  0   0.286  18.3315  69.1165  42.7562
 H1O  C13  C  CR56  0   0.151  19.1862  69.7135  43.6976
 H1O  C15  C  CR6   0   0.053  18.1858  69.5817  41.4477
 H1O  C16  C  CR16  0  -0.349  18.9606  70.6866  41.1165
 H1O  C17  C  CR16  0  -0.253  19.8192  71.2969  42.0412
 H1O  C18  C  CR16  0  -0.351  19.9450  70.8269  43.3360
 H1O  C19  C  CR6   0   0.120  17.2884  68.9112  40.4877
 H1O  C20  C  CR16  0  -0.501  15.9938  68.5693  40.8728
 H1O  C21  C  CR6   0   0.352  15.1611  67.8909  39.9866
 H1O  C22  C  CR6   0   0.167  15.6164  67.5735  38.7045
 H1O  C23  C  CR6   0   0.351  16.9116  67.9309  38.3196
 H1O  C24  C  CR16  0  -0.473  17.7458  68.6013  39.2114
 H1O  C27  C  CH3   0  -0.440  13.4125  67.7254  41.5770
 H1O  C28  C  CH3   0  -0.409  14.8840  65.5064  37.9154
 H1O  C30  C  CH3   0  -0.438  18.5582  67.9156  36.6165
 H1O  N07  N  NR5   0  -0.516  16.7826  63.6558  45.7478
 H1O  N11  N  NR15  0  -0.724  17.7896  68.0478  43.4150
 H1O  N14  N  N     0  -0.472  19.1366  69.0233  44.8822
 H1O  O25  O  O2    0  -0.477  14.8018  66.9234  37.8337
 H1O  O26  O  O2    0  -0.461  13.9056  67.5077  40.2697
 H1O  O29  O  O2    0  -0.461  17.2668  67.5714  37.0758
 H1O  H1   H  HCR6  0   0.255  17.4443  66.8133  49.0316
 H1O  H2   H  HCR6  0   0.270  16.7260  64.5225  48.4360
 H1O  H3   H  HCR6  0   0.248  18.1674  68.3981  47.3000
 H1O  H4   H  HCR5  0   0.289  16.8352  62.9018  43.7650
 H1O  H5   H  HCR5  0   0.249  17.7370  65.3152  43.0944
 H1O  H6   H  HCR6  0   0.250  18.8860  71.0977  40.1174
 H1O  H7   H  HCR6  0   0.252  20.3924  72.1598  41.7285
 H1O  H8   H  HCR6  0   0.253  20.6112  71.3016  44.0447
 H1O  H9   H  HCR6  0   0.285  15.6321  68.8625  41.8495
 H1O  H10  H  HCR6  0   0.278  18.7601  68.8586  38.9386
 H1O  H11  H  HCH3  0   0.261  12.4092  67.3075  41.6006
 H1O  H12  H  HCH3  0   0.230  14.0226  67.2218  42.3319
 H1O  H13  H  HCH3  0   0.230  13.3551  68.7892  41.8215
 H1O  H14  H  HCH3  0   0.236  14.1887  65.1015  37.1820
 H1O  H15  H  HCH3  0   0.221  15.8883  65.1447  37.6821
 H1O  H16  H  HCH3  0   0.221  14.6012  65.1394  38.9048
 H1O  H17  H  HCH3  0   0.261  18.6289  67.5484  35.5956
 H1O  H18  H  HCH3  0   0.229  18.7157  68.9973  36.6131
 H1O  H19  H  HCH3  0   0.229  19.3444  67.4462  37.2133
 H1O  H20  H  HCH3  0   0.254  15.3867  62.7018  46.9837
 H1O  H21  H  HCH3  0   0.267  16.1178  61.6954  45.7298
 H1O  H22  H  HCH3  0   0.254  17.0550  62.1323  47.1631
 H1O  H23  H  HNR5  0   0.425  17.0714  67.4347  43.0623
 H1O  C31  C  CH3   0  -0.529  16.3114  62.4863  46.4492

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
 H1O  C30  O29  single    1.413  0.020  1.413
 H1O  O29  C23  single    1.343  0.020  1.343
 H1O  O25  C28  single    1.422  0.020  1.422
 H1O  O25  C22  single    1.358  0.020  1.358
 H1O  C23  C22  aromatic  1.398  0.020  1.398
 H1O  C23  C24  aromatic  1.393  0.020  1.393
 H1O  C22  C21  aromatic  1.397  0.020  1.397
 H1O  C24  C19  aromatic  1.391  0.020  1.391
 H1O  C21  O26  single    1.343  0.020  1.343
 H1O  C21  C20  aromatic  1.392  0.020  1.392
 H1O  O26  C27  single    1.414  0.020  1.414
 H1O  C19  C20  aromatic  1.393  0.020  1.393
 H1O  C19  C15  single    1.475  0.020  1.475
 H1O  C16  C15  aromatic  1.390  0.020  1.390
 H1O  C16  C17  aromatic  1.402  0.020  1.402
 H1O  C15  C12  aromatic  1.396  0.020  1.396
 H1O  C17  C18  aromatic  1.383  0.020  1.383
 H1O  C12  N11  aromatic  1.367  0.020  1.367
 H1O  C12  C13  aromatic  1.405  0.020  1.405
 H1O  C18  C13  aromatic  1.395  0.020  1.395
 H1O  N11  C10  aromatic  1.361  0.020  1.361
 H1O  C13  N14  aromatic  1.372  0.020  1.372
 H1O  C09  C08  aromatic  1.366  0.020  1.366
 H1O  C09  C04  aromatic  1.429  0.020  1.429
 H1O  C08  N07  aromatic  1.362  0.020  1.362
 H1O  C10  N14  aromatic  1.309  0.020  1.309
 H1O  C10  C05  single    1.460  0.020  1.460
 H1O  C04  C05  aromatic  1.409  0.020  1.409
 H1O  C04  C03  aromatic  1.416  0.020  1.416
 H1O  C05  C06  aromatic  1.388  0.020  1.388
 H1O  N07  C03  aromatic  1.366  0.020  1.366
 H1O  N07  C31  single    1.443  0.020  1.443
 H1O  C03  C02  aromatic  1.392  0.020  1.392
 H1O  C06  C01  aromatic  1.398  0.020  1.398
 H1O  C02  C01  aromatic  1.382  0.020  1.382
 H1O  C01  H1   single    0.930  0.020  1.080
 H1O  C02  H2   single    0.930  0.020  1.080
 H1O  C06  H3   single    0.930  0.020  1.080
 H1O  C08  H4   single    0.930  0.020  1.080
 H1O  C09  H5   single    0.930  0.020  1.080
 H1O  C16  H6   single    0.930  0.020  1.080
 H1O  C17  H7   single    0.930  0.020  1.080
 H1O  C18  H8   single    0.930  0.020  1.080
 H1O  C20  H9   single    0.930  0.020  1.080
 H1O  C24  H10  single    0.930  0.020  1.080
 H1O  C27  H11  single    0.970  0.020  1.090
 H1O  C27  H12  single    0.970  0.020  1.090
 H1O  C27  H13  single    0.970  0.020  1.090
 H1O  C28  H14  single    0.970  0.020  1.090
 H1O  C28  H15  single    0.970  0.020  1.090
 H1O  C28  H16  single    0.970  0.020  1.090
 H1O  C30  H17  single    0.970  0.020  1.090
 H1O  C30  H18  single    0.970  0.020  1.090
 H1O  C30  H19  single    0.970  0.020  1.090
 H1O  C31  H20  single    0.970  0.020  1.090
 H1O  C31  H21  single    0.970  0.020  1.090
 H1O  C31  H22  single    0.970  0.020  1.090
 H1O  N11  H23  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
 H1O  H1   C01  C06  119.20  3.000
 H1O  H1   C01  C02  119.60  3.000
 H1O  C06  C01  C02  121.20  3.000
 H1O  H2   C02  C03  121.57  3.000
 H1O  H2   C02  C01  120.97  3.000
 H1O  C03  C02  C01  117.46  3.000
 H1O  N07  C03  C04  108.11  3.000
 H1O  N07  C03  C02  129.20  3.000
 H1O  C04  C03  C02  122.68  3.000
 H1O  C09  C04  C05  135.20  3.000
 H1O  C05  C04  C03  118.52  3.000
 H1O  C09  C04  C03  106.26  3.000
 H1O  C10  C05  C06  119.32  3.000
 H1O  C06  C05  C04  118.55  3.000
 H1O  C10  C05  C04  122.13  3.000
 H1O  H3   C06  C05  119.10  3.000
 H1O  H3   C06  C01  119.33  3.000
 H1O  C05  C06  C01  121.56  3.000
 H1O  H4   C08  N07  120.28  3.000
 H1O  H4   C08  C09  129.25  3.000
 H1O  N07  C08  C09  110.47  3.000
 H1O  H5   C09  C08  124.65  3.000
 H1O  H5   C09  C04  128.77  3.000
 H1O  C08  C09  C04  106.56  3.000
 H1O  N14  C10  N11  112.28  3.000
 H1O  N14  C10  C05  125.52  3.000
 H1O  N11  C10  C05  122.18  3.000
 H1O  N11  C12  C15  132.10  3.000
 H1O  N11  C12  C13  104.50  3.000
 H1O  C15  C12  C13  123.36  3.000
 H1O  N14  C13  C18  130.16  3.000
 H1O  N14  C13  C12  110.05  3.000
 H1O  C18  C13  C12  119.76  3.000
 H1O  C19  C15  C16  123.06  3.000
 H1O  C16  C15  C12  115.47  3.000
 H1O  C19  C15  C12  121.46  3.000
 H1O  H6   C16  C17  119.05  3.000
 H1O  H6   C16  C15  118.90  3.000
 H1O  C17  C16  C15  122.04  3.000
 H1O  H7   C17  C18  119.56  3.000
 H1O  H7   C17  C16  118.75  3.000
 H1O  C18  C17  C16  121.69  3.000
 H1O  H8   C18  C17  121.32  3.000
 H1O  H8   C18  C13  121.01  3.000
 H1O  C17  C18  C13  117.67  3.000
 H1O  C24  C19  C20  120.31  3.000
 H1O  C20  C19  C15  119.79  3.000
 H1O  C24  C19  C15  119.89  3.000
 H1O  H9   C20  C21  120.44  3.000
 H1O  H9   C20  C19  119.58  3.000
 H1O  C21  C20  C19  119.95  3.000
 H1O  O26  C21  C22  115.68  3.000
 H1O  O26  C21  C20  124.33  3.000
 H1O  C22  C21  C20  119.99  3.000
 H1O  O25  C22  C23  120.11  3.000
 H1O  C23  C22  C21  119.78  3.000
 H1O  O25  C22  C21  120.11  3.000
 H1O  O29  C23  C24  124.30  3.000
 H1O  C24  C23  C22  120.11  3.000
 H1O  O29  C23  C22  115.59  3.000
 H1O  H10  C24  C23  120.98  3.000
 H1O  H10  C24  C19  119.15  3.000
 H1O  C23  C24  C19  119.85  3.000
 H1O  H13  C27  H12  108.85  3.000
 H1O  H13  C27  H11  108.71  3.000
 H1O  H12  C27  H11  108.83  3.000
 H1O  H13  C27  O26  112.02  3.000
 H1O  H12  C27  O26  111.89  3.000
 H1O  H11  C27  O26  106.42  3.000
 H1O  H16  C28  H15  108.67  3.000
 H1O  H16  C28  H14  108.65  3.000
 H1O  H15  C28  H14  108.66  3.000
 H1O  H16  C28  O25  111.83  3.000
 H1O  H15  C28  O25  111.77  3.000
 H1O  H14  C28  O25  107.16  3.000
 H1O  H19  C30  H18  108.85  3.000
 H1O  H19  C30  H17  108.72  3.000
 H1O  H18  C30  H17  108.78  3.000
 H1O  H19  C30  O29  112.04  3.000
 H1O  H18  C30  O29  111.94  3.000
 H1O  H17  C30  O29  106.40  3.000
 H1O  C31  N07  C08  126.09  3.000
 H1O  C31  N07  C03  125.30  3.000
 H1O  C08  N07  C03  108.60  3.000
 H1O  H23  N11  C12  126.10  3.000
 H1O  H23  N11  C10  125.91  3.000
 H1O  C12  N11  C10  107.70  3.000
 H1O  C13  N14  C10  105.46  3.000
 H1O  C28  O25  C22  113.93  3.000
 H1O  C27  O26  C21  118.49  3.000
 H1O  C30  O29  C23  118.54  3.000
 H1O  H22  C31  H21  108.60  3.000
 H1O  H22  C31  H20  108.78  3.000
 H1O  H21  C31  H20  108.51  3.000
 H1O  H22  C31  N07  111.03  3.000
 H1O  H21  C31  N07  109.04  3.000
 H1O  H20  C31  N07  110.81  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
 H1O  CONST_01  C10  C05  C06  C01   180.00   0.0  0
 H1O  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 H1O  CONST_03  C04  C03  C02  C01     0.00   0.0  0
 H1O  CONST_04  N07  C03  C02  C01   180.00   0.0  0
 H1O  CONST_05  C09  C04  C03  C02   180.00   0.0  0
 H1O  CONST_06  C05  C04  C03  C02     0.00   0.0  0
 H1O  CONST_07  C08  N07  C03  C02   180.00   0.0  0
 H1O  CONST_08  C05  C06  C01  C02     0.00   0.0  0
 H1O  CONST_09  C08  C09  C04  C03     0.00   0.0  0
 H1O  CONST_10  C10  C05  C04  C03   180.00   0.0  0
 H1O  CONST_11  C06  C05  C04  C03     0.00   0.0  0
 H1O  CONST_12  C09  C08  N07  C03     0.00   0.0  0
 H1O  CONST_13  C06  C01  C02  C03     0.00   0.0  0
 H1O  CONST_14  N07  C08  C09  C04     0.00   0.0  0
 H1O  CONST_17  C08  N07  C03  C04     0.00   0.0  0
 H1O  CONST_18  C12  N11  C10  C05   180.00   0.0  0
 H1O  CONST_19  C13  N14  C10  C05   180.00   0.0  0
 H1O  CONST_20  C08  C09  C04  C05   180.00   0.0  0
 H1O  CONST_21  N07  C03  C04  C05   180.00   0.0  0
 H1O  CONST_24  C09  C04  C05  C06   180.00   0.0  0
 H1O  CONST_25  C10  C05  C04  C09     0.00   0.0  0
 H1O  CONST_26  N07  C03  C04  C09     0.00   0.0  0
 H1O  CONST_27  C15  C12  N11  C10   180.00   0.0  0
 H1O  CONST_28  C13  C12  N11  C10     0.00   0.0  0
 H1O  CONST_29  C12  C13  N14  C10     0.00   0.0  0
 H1O  CONST_30  C18  C13  N14  C10   180.00   0.0  0
 H1O  CONST_33  C17  C16  C15  C12     0.00   0.0  0
 H1O  CONST_34  N14  C10  N11  C12     0.00   0.0  0
 H1O  CONST_35  C17  C18  C13  C12     0.00   0.0  0
 H1O  CONST_36  C19  C15  C12  C13   180.00   0.0  0
 H1O  CONST_37  C16  C15  C12  C13     0.00   0.0  0
 H1O  CONST_38  C16  C17  C18  C13     0.00   0.0  0
 H1O  CONST_39  N11  C10  N14  C13     0.00   0.0  0
 H1O  CONST_40  C23  C24  C19  C15   180.00   0.0  0
 H1O  CONST_41  C21  C20  C19  C15   180.00   0.0  0
 H1O  CONST_42  C18  C17  C16  C15     0.00   0.0  0
 H1O  CONST_43  C18  C13  C12  C15     0.00   0.0  0
 H1O  CONST_44  N14  C13  C12  C15   180.00   0.0  0
 H1O  CONST_47  N11  C12  C15  C16   180.00   0.0  0
 H1O  CONST_48  C19  C15  C16  C17   180.00   0.0  0
 H1O  CONST_49  N14  C13  C18  C17   180.00   0.0  0
 H1O  CONST_50  N11  C12  C13  C18   180.00   0.0  0
 H1O  CONST_51  C22  C23  C24  C19     0.00   0.0  0
 H1O  CONST_52  C22  C21  C20  C19     0.00   0.0  0
 H1O  CONST_53  N11  C12  C15  C19     0.00   0.0  0
 H1O  CONST_54  C23  C22  C21  C20     0.00   0.0  0
 H1O  CONST_55  C23  C24  C19  C20     0.00   0.0  0
 H1O  CONST_56  C24  C23  C22  C21     0.00   0.0  0
 H1O  CONST_57  C24  C19  C20  C21     0.00   0.0  0
 H1O  CONST_58  N14  C13  C12  N11     0.00   0.0  0
 H1O  CONST_59  C31  N07  C03  C02     0.00   0.0  0
 H1O  CONST_60  C31  N07  C03  C04   180.00   0.0  0
 H1O  CONST_61  C31  N07  C08  C09   180.00   0.0  0
 H1O  CONST_62  O29  C23  C24  C19   180.00   0.0  0
 H1O  CONST_63  O26  C21  C20  C19   180.00   0.0  0
 H1O  CONST_64  O25  C22  C21  C20   180.00   0.0  0
 H1O  CONST_65  O29  C23  C22  C21   180.00   0.0  0
 H1O  CONST_66  O26  C21  C22  C23   180.00   0.0  0
 H1O  CONST_67  O25  C22  C23  C24   180.00   0.0  0
 H1O  CONST_68  H3   C06  C01  C02   180.00   0.0  0
 H1O  CONST_69  H5   C09  C04  C03   180.00   0.0  0
 H1O  CONST_70  H4   C08  N07  C03   180.00   0.0  0
 H1O  CONST_71  H1   C01  C02  C03   180.00   0.0  0
 H1O  CONST_72  H4   C08  C09  C04   180.00   0.0  0
 H1O  CONST_73  H3   C06  C05  C04   180.00   0.0  0
 H1O  CONST_74  H2   C02  C03  C04   180.00   0.0  0
 H1O  CONST_75  H23  N11  C10  C05     0.00   0.0  0
 H1O  CONST_76  H5   C09  C04  C05     0.00   0.0  0
 H1O  CONST_77  H1   C01  C06  C05   180.00   0.0  0
 H1O  CONST_78  H2   C02  C01  C06   180.00   0.0  0
 H1O  CONST_79  H3   C06  C05  C10     0.00   0.0  0
 H1O  CONST_80  H6   C16  C15  C12   180.00   0.0  0
 H1O  CONST_81  H8   C18  C13  C12   180.00   0.0  0
 H1O  CONST_82  H23  N11  C12  C13   180.00   0.0  0
 H1O  CONST_83  H7   C17  C18  C13   180.00   0.0  0
 H1O  CONST_84  H10  C24  C19  C15     0.00   0.0  0
 H1O  CONST_85  H9   C20  C19  C15     0.00   0.0  0
 H1O  CONST_86  H7   C17  C16  C15   180.00   0.0  0
 H1O  CONST_87  H23  N11  C12  C15     0.00   0.0  0
 H1O  CONST_88  H8   C18  C17  C16   180.00   0.0  0
 H1O  CONST_89  H6   C16  C17  C18   180.00   0.0  0
 H1O  CONST_90  H6   C16  C15  C19     0.00   0.0  0
 H1O  CONST_91  H10  C24  C19  C20   180.00   0.0  0
 H1O  CONST_92  H10  C24  C23  C22   180.00   0.0  0
 H1O  CONST_93  H9   C20  C21  C22   180.00   0.0  0
 H1O  CONST_94  H9   C20  C19  C24   180.00   0.0  0
 H1O  CONST_95  H5   C09  C08  N07   180.00   0.0  0
 H1O  CONST_96  H2   C02  C03  N07     0.00   0.0  0
 H1O  CONST_97  H8   C18  C13  N14     0.00   0.0  0
 H1O  CONST_98  H23  N11  C10  N14   180.00   0.0  0
 H1O  Var_01    C27  O26  C21  C20    -4.20  30.0  2
 H1O  Var_02    C28  O25  C22  C21   -89.21  30.0  2
 H1O  Var_03    C30  O29  C23  C22   179.27  30.0  3
 H1O  Var_04    C27  O26  C21  C22   176.18  30.0  2
 H1O  Var_05    C28  O25  C22  C23    90.99  30.0  2
 H1O  Var_06    C30  O29  C23  C24    -1.51  30.0  3
 H1O  Var_07    H20  C31  N07  C03    58.86  30.0  2
 H1O  Var_08    H21  C31  N07  C03   178.24  30.0  2
 H1O  Var_09    H22  C31  N07  C03   -62.15  30.0  2
 H1O  Var_10    H20  C31  N07  C08  -122.04  30.0  2
 H1O  Var_11    H21  C31  N07  C08    -2.66  30.0  2
 H1O  Var_12    H22  C31  N07  C08   116.95  30.0  2
 H1O  Var_13    H11  C27  O26  C21  -177.56  30.0  3
 H1O  Var_14    H12  C27  O26  C21   -58.80  30.0  3
 H1O  Var_15    H13  C27  O26  C21    63.75  30.0  3
 H1O  Var_16    H14  C28  O25  C22   179.65  30.0  3
 H1O  Var_17    H15  C28  O25  C22   -61.40  30.0  3
 H1O  Var_18    H16  C28  O25  C22    60.69  30.0  3
 H1O  Var_19    H17  C30  O29  C23  -179.11  30.0  3
 H1O  Var_20    H18  C30  O29  C23   -60.40  30.0  3
 H1O  Var_21    H19  C30  O29  C23    62.20  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
 H1O  plan-1  C15  0.020
 H1O  plan-1  C19  0.020
 H1O  plan-1  C20  0.020
 H1O  plan-1  C21  0.020
 H1O  plan-1  C22  0.020
 H1O  plan-1  C23  0.020
 H1O  plan-1  C24  0.020
 H1O  plan-1  O25  0.020
 H1O  plan-1  O26  0.020
 H1O  plan-1  O29  0.020
 H1O  plan-1  H9   0.020
 H1O  plan-1  H10  0.020
 H1O  plan-2  C01  0.020
 H1O  plan-2  C02  0.020
 H1O  plan-2  C03  0.020
 H1O  plan-2  C04  0.020
 H1O  plan-2  C05  0.020
 H1O  plan-2  C06  0.020
 H1O  plan-2  C08  0.020
 H1O  plan-2  C09  0.020
 H1O  plan-2  C10  0.020
 H1O  plan-2  N07  0.020
 H1O  plan-2  H1   0.020
 H1O  plan-2  H2   0.020
 H1O  plan-2  H3   0.020
 H1O  plan-2  H4   0.020
 H1O  plan-2  H5   0.020
 H1O  plan-2  C31  0.020
 H1O  plan-3  C05  0.020
 H1O  plan-3  C10  0.020
 H1O  plan-3  C12  0.020
 H1O  plan-3  C13  0.020
 H1O  plan-3  C15  0.020
 H1O  plan-3  C16  0.020
 H1O  plan-3  C17  0.020
 H1O  plan-3  C18  0.020
 H1O  plan-3  C19  0.020
 H1O  plan-3  N11  0.020
 H1O  plan-3  N14  0.020
 H1O  plan-3  H6   0.020
 H1O  plan-3  H7   0.020
 H1O  plan-3  H8   0.020
 H1O  plan-3  H23  0.020

