# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 04:39:34 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: 1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4cccc5ccccc45
#
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
 9US  9US  "1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione"
  ligand  56  34  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9US
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
 9US  C10  C  CR6   0   0.566  -1.5241  -3.0112  83.8623
 9US  C15  C  CR6   0   0.295  -3.8383  -2.7138  84.4444
 9US  C17  C  CH3   0  -0.562  -0.5781  -0.1856  86.9170
 9US  C20  C  CH2   0  -0.549   5.9929  -5.9768  82.4132
 9US  C21  C  CH2   0  -0.468   5.8124  -6.5929  83.7885
 9US  C22  C  CH2   0  -0.567   4.3341  -6.7433  84.0970
 9US  C26  C  CR66  0   0.145  -4.4128  -3.7891  85.1659
 9US  C28  C  CR16  0  -0.306  -6.5079  -3.3436  83.9800
 9US  C01  C  CR6   0  -0.014   2.2159  -2.7451  83.5983
 9US  C02  C  CR16  0  -0.248   2.4632  -1.7953  84.5804
 9US  C03  C  CR16  0  -0.362   1.4422  -1.2681  85.3381
 9US  C04  C  CR66  0   0.442   0.1293  -1.6728  85.1003
 9US  C05  C  CR66  0  -0.147  -0.1328  -2.6159  84.0904
 9US  C06  C  CR6   0   0.106   0.9194  -3.1652  83.3266
 9US  C08  C  CR6   0   0.715  -2.2119  -1.4518  85.6628
 9US  C11  C  CH3   0  -0.730   0.6984  -4.1779  82.2398
 9US  C12  C  C     0   0.352   3.3955  -3.1901  82.7966
 9US  C18  C  C     0  -0.346   4.0571  -4.4579  83.0164
 9US  C19  C  C     0   0.462   5.2005  -4.7256  82.2634
 9US  C23  C  C     0   0.379   3.5705  -5.4444  83.9888
 9US  C27  C  CR66  0   0.086  -5.7764  -4.1017  84.9233
 9US  C29  C  CR16  0  -0.273  -5.9154  -2.3169  83.3000
 9US  C30  C  CR16  0  -0.272  -4.5638  -1.9997  83.5354
 9US  C31  C  CR16  0  -0.332  -3.6926  -4.5568  86.1107
 9US  C32  C  CR16  0  -0.248  -4.3004  -5.5849  86.7786
 9US  C33  C  CR16  0  -0.254  -5.6543  -5.8966  86.5390
 9US  C34  C  CR16  0  -0.309  -6.3743  -5.1699  85.6320
 9US  N07  N  NR6   0  -0.619  -0.8978  -1.1364  85.8614
 9US  N09  N  NR6   0  -0.713  -2.4659  -2.3762  84.6631
 9US  O13  O  O     0  -0.419  -1.9034  -3.8273  83.0511
 9US  O14  O  O     0  -0.469   3.8246  -2.3806  81.9609
 9US  O16  O  O     0  -0.463  -3.1215  -0.9745  86.3063
 9US  O24  O  OH1   0  -0.557   5.6443  -3.8987  81.3725
 9US  O25  O  O     0  -0.413   2.5754  -5.2612  84.6640
 9US  H1   H  HCH3  0   0.290  -1.4888   0.1054  87.4246
 9US  H2   H  HCH3  0   0.263   0.0951  -0.6379  87.6436
 9US  H3   H  HCH3  0   0.262  -0.1119   0.7071  86.5023
 9US  H5   H  HCH2  0   0.290   7.0403  -5.7617  82.1959
 9US  H6   H  HCH2  0   0.263   6.3070  -7.5630  83.8252
 9US  H7   H  HCH2  0   0.248   6.2913  -5.9625  84.5413
 9US  H8   H  HCH2  0   0.273   4.1682  -7.1587  85.0913
 9US  H9   H  HCH2  0   0.270   3.8798  -7.4417  83.3834
 9US  H10  H  HCR6  0   0.261  -7.5476  -3.5914  83.8040
 9US  H11  H  HCR6  0   0.274   3.4769  -1.4664  84.7727
 9US  H12  H  HCR6  0   0.297   1.6824  -0.5417  86.0983
 9US  H13  H  HCH3  0   0.257   0.2510  -5.0911  82.6273
 9US  H14  H  HCH3  0   0.259   0.0378  -3.7992  81.4624
 9US  H15  H  HCH3  0   0.241   1.6350  -4.4532  81.7598
 9US  H18  H  HCR6  0   0.264  -6.4783  -1.7410  82.5779
 9US  H19  H  HCR6  0   0.267  -4.0977  -1.1862  82.9942
 9US  H20  H  HCR6  0   0.250  -2.6520  -4.3352  86.3093
 9US  H21  H  HCR6  0   0.261  -3.7376  -6.1652  87.4979
 9US  H22  H  HCR6  0   0.260  -6.1198  -6.7124  87.0761
 9US  H23  H  HCR6  0   0.259  -7.4151  -5.4028  85.4423
 9US  H24  H  HOH1  0   0.492   5.0179  -3.0996  81.3747
 9US  H4   H  HCH2  0   0.290   5.6515  -6.6750  81.6393

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
 9US  O24  C19  single    1.294  0.020  1.294
 9US  O14  C12  double    1.240  0.020  1.240
 9US  C11  C06  single    1.502  0.020  1.502
 9US  C19  C20  single    1.489  0.020  1.489
 9US  C19  C18  double    1.395  0.020  1.395
 9US  C12  C18  single    1.447  0.020  1.447
 9US  C12  C01  single    1.494  0.020  1.494
 9US  C20  C21  single    1.518  0.020  1.518
 9US  C18  C23  single    1.468  0.020  1.468
 9US  O13  C10  double    1.212  0.020  1.212
 9US  C06  C01  aromatic  1.390  0.020  1.390
 9US  C06  C05  aromatic  1.411  0.020  1.411
 9US  C29  C30  aromatic  1.408  0.020  1.408
 9US  C29  C28  aromatic  1.367  0.020  1.367
 9US  C01  C02  aromatic  1.388  0.020  1.388
 9US  C30  C15  aromatic  1.365  0.020  1.365
 9US  C10  C05  single    1.464  0.020  1.464
 9US  C10  N09  single    1.390  0.020  1.390
 9US  C23  O25  double    1.216  0.020  1.216
 9US  C23  C22  single    1.511  0.020  1.511
 9US  C05  C04  aromatic  1.406  0.020  1.406
 9US  C28  C27  aromatic  1.414  0.020  1.414
 9US  C21  C22  single    1.518  0.020  1.518
 9US  C02  C03  aromatic  1.376  0.020  1.376
 9US  C15  N09  single    1.430  0.020  1.430
 9US  C15  C26  aromatic  1.417  0.020  1.417
 9US  N09  C08  single    1.385  0.020  1.385
 9US  C27  C26  aromatic  1.420  0.020  1.420
 9US  C27  C34  aromatic  1.415  0.020  1.415
 9US  C04  C03  aromatic  1.394  0.020  1.394
 9US  C04  N07  single    1.386  0.020  1.386
 9US  C26  C31  aromatic  1.414  0.020  1.414
 9US  C34  C33  aromatic  1.367  0.020  1.367
 9US  C08  N07  single    1.366  0.020  1.366
 9US  C08  O16  double    1.212  0.020  1.212
 9US  N07  C17  single    1.456  0.020  1.456
 9US  C31  C32  aromatic  1.368  0.020  1.368
 9US  C33  C32  aromatic  1.410  0.020  1.410
 9US  C17  H1   single    0.970  0.020  1.090
 9US  C17  H2   single    0.970  0.020  1.090
 9US  C17  H3   single    0.970  0.020  1.090
 9US  C20  H4   single    0.970  0.020  1.090
 9US  C20  H5   single    0.970  0.020  1.090
 9US  C21  H6   single    0.970  0.020  1.090
 9US  C21  H7   single    0.970  0.020  1.090
 9US  C22  H8   single    0.970  0.020  1.090
 9US  C22  H9   single    0.970  0.020  1.090
 9US  C28  H10  single    0.930  0.020  1.080
 9US  C02  H11  single    0.930  0.020  1.080
 9US  C03  H12  single    0.930  0.020  1.080
 9US  C11  H13  single    0.970  0.020  1.090
 9US  C11  H14  single    0.970  0.020  1.090
 9US  C11  H15  single    0.970  0.020  1.090
 9US  C29  H18  single    0.930  0.020  1.080
 9US  C30  H19  single    0.930  0.020  1.080
 9US  C31  H20  single    0.930  0.020  1.080
 9US  C32  H21  single    0.930  0.020  1.080
 9US  C33  H22  single    0.930  0.020  1.080
 9US  C34  H23  single    0.930  0.020  1.080
 9US  O24  H24  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
 9US  O13  C10  N09  118.78  3.000
 9US  N09  C10  C05  115.52  3.000
 9US  O13  C10  C05  125.70  3.000
 9US  N09  C15  C30  119.24  3.000
 9US  N09  C15  C26  119.37  3.000
 9US  C30  C15  C26  121.39  3.000
 9US  H3   C17  H2   109.26  3.000
 9US  H3   C17  H1   108.57  3.000
 9US  H2   C17  H1   108.60  3.000
 9US  H3   C17  N07  110.68  3.000
 9US  H2   C17  N07  110.38  3.000
 9US  H1   C17  N07  109.31  3.000
 9US  H5   C20  H4   106.48  3.000
 9US  H5   C20  C19  108.98  3.000
 9US  H4   C20  C19  107.36  3.000
 9US  H5   C20  C21  112.00  3.000
 9US  H4   C20  C21  110.12  3.000
 9US  C19  C20  C21  111.66  3.000
 9US  H7   C21  H6   106.95  3.000
 9US  H7   C21  C22  110.12  3.000
 9US  H6   C21  C22  110.31  3.000
 9US  H7   C21  C20  109.76  3.000
 9US  H6   C21  C20  109.76  3.000
 9US  C22  C21  C20  109.89  3.000
 9US  H9   C22  H8   106.72  3.000
 9US  H9   C22  C23  106.94  3.000
 9US  H8   C22  C23  108.42  3.000
 9US  H9   C22  C21  109.52  3.000
 9US  H8   C22  C21  111.80  3.000
 9US  C23  C22  C21  113.12  3.000
 9US  C31  C26  C27  118.92  3.000
 9US  C31  C26  C15  123.07  3.000
 9US  C27  C26  C15  118.01  3.000
 9US  H10  C28  C29  120.47  3.000
 9US  H10  C28  C27  118.84  3.000
 9US  C29  C28  C27  120.69  3.000
 9US  C12  C01  C06  122.79  3.000
 9US  C06  C01  C02  120.75  3.000
 9US  C12  C01  C02  116.27  3.000
 9US  H11  C02  C03  118.71  3.000
 9US  H11  C02  C01  120.01  3.000
 9US  C03  C02  C01  121.28  3.000
 9US  H12  C03  C04  121.69  3.000
 9US  H12  C03  C02  118.74  3.000
 9US  C04  C03  C02  119.57  3.000
 9US  N07  C04  C05  121.04  3.000
 9US  N07  C04  C03  119.45  3.000
 9US  C05  C04  C03  119.51  3.000
 9US  C06  C05  C04  120.71  3.000
 9US  C04  C05  C10  118.03  3.000
 9US  C06  C05  C10  121.26  3.000
 9US  C11  C06  C05  122.98  3.000
 9US  C05  C06  C01  118.16  3.000
 9US  C11  C06  C01  118.86  3.000
 9US  O16  C08  N09  120.55  3.000
 9US  O16  C08  N07  123.63  3.000
 9US  N09  C08  N07  115.81  3.000
 9US  H15  C11  H14  107.19  3.000
 9US  H15  C11  H13  107.38  3.000
 9US  H14  C11  H13  107.27  3.000
 9US  H15  C11  C06  111.30  3.000
 9US  H14  C11  C06  111.81  3.000
 9US  H13  C11  C06  111.64  3.000
 9US  O14  C12  C18  121.08  3.000
 9US  C18  C12  C01  122.72  3.000
 9US  O14  C12  C01  116.13  3.000
 9US  C23  C18  C19  120.02  3.000
 9US  C23  C18  C12  122.54  3.000
 9US  C19  C18  C12  117.45  3.000
 9US  O24  C19  C18  122.01  3.000
 9US  C18  C19  C20  122.90  3.000
 9US  O24  C19  C20  115.08  3.000
 9US  O25  C23  C18  122.52  3.000
 9US  O25  C23  C22  120.21  3.000
 9US  C18  C23  C22  117.24  3.000
 9US  C34  C27  C28  121.36  3.000
 9US  C34  C27  C26  119.12  3.000
 9US  C28  C27  C26  119.52  3.000
 9US  H18  C29  C30  119.42  3.000
 9US  H18  C29  C28  120.44  3.000
 9US  C30  C29  C28  120.14  3.000
 9US  H19  C30  C29  119.92  3.000
 9US  H19  C30  C15  119.83  3.000
 9US  C29  C30  C15  120.25  3.000
 9US  H20  C31  C32  119.43  3.000
 9US  H20  C31  C26  120.07  3.000
 9US  C32  C31  C26  120.51  3.000
 9US  H21  C32  C33  119.60  3.000
 9US  H21  C32  C31  119.76  3.000
 9US  C33  C32  C31  120.64  3.000
 9US  H22  C33  C34  120.23  3.000
 9US  H22  C33  C32  119.70  3.000
 9US  C34  C33  C32  120.07  3.000
 9US  H23  C34  C33  120.52  3.000
 9US  H23  C34  C27  118.74  3.000
 9US  C33  C34  C27  120.74  3.000
 9US  C08  N07  C04  122.93  3.000
 9US  C08  N07  C17  117.86  3.000
 9US  C04  N07  C17  119.21  3.000
 9US  C08  N09  C15  116.35  3.000
 9US  C08  N09  C10  126.62  3.000
 9US  C15  N09  C10  117.03  3.000
 9US  H24  O24  C19  106.85  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
 9US  CONST_01  C28  C29  C30  C15     0.00   0.0  0
 9US  CONST_02  C05  C10  N09  C15   180.00   0.0  0
 9US  CONST_03  C28  C27  C26  C15     0.00   0.0  0
 9US  CONST_04  C34  C27  C26  C15   180.00   0.0  0
 9US  CONST_05  C32  C31  C26  C15   180.00   0.0  0
 9US  CONST_06  C29  C30  C15  C26     0.00   0.0  0
 9US  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 9US  CONST_08  C33  C34  C27  C26     0.00   0.0  0
 9US  CONST_09  C33  C32  C31  C26     0.00   0.0  0
 9US  CONST_10  C31  C26  C27  C28   180.00   0.0  0
 9US  CONST_11  C33  C34  C27  C28   180.00   0.0  0
 9US  CONST_12  C04  C05  C06  C01     0.00   0.0  0
 9US  CONST_13  C04  C03  C02  C01     0.00   0.0  0
 9US  CONST_14  C05  C06  C01  C02     0.00   0.0  0
 9US  CONST_15  C05  C04  C03  C02     0.00   0.0  0
 9US  CONST_16  C06  C01  C02  C03     0.00   0.0  0
 9US  CONST_17  C06  C05  C04  C03     0.00   0.0  0
 9US  CONST_18  C30  C29  C28  C27     0.00   0.0  0
 9US  CONST_19  C30  C15  C26  C27     0.00   0.0  0
 9US  CONST_20  C32  C31  C26  C27     0.00   0.0  0
 9US  CONST_21  C32  C33  C34  C27     0.00   0.0  0
 9US  CONST_22  C34  C27  C28  C29   180.00   0.0  0
 9US  CONST_23  C31  C26  C15  C30   180.00   0.0  0
 9US  CONST_24  C34  C27  C26  C31     0.00   0.0  0
 9US  CONST_25  C34  C33  C32  C31     0.00   0.0  0
 9US  CONST_26  N09  C15  C26  C27   180.00   0.0  0
 9US  CONST_27  N09  C15  C30  C29   180.00   0.0  0
 9US  CONST_28  N09  C15  C26  C31     0.00   0.0  0
 9US  CONST_29  N07  C08  N09  C10     0.00   0.0  0
 9US  CONST_30  N07  C08  N09  C15   180.00   0.0  0
 9US  CONST_31  N09  C08  N07  C04     0.00   0.0  0
 9US  CONST_32  C08  N09  C10  C05     0.00   0.0  0
 9US  CONST_33  C11  C06  C05  C10     0.00   0.0  0
 9US  CONST_34  O13  C10  N09  C15     0.00   0.0  0
 9US  CONST_35  C11  C06  C01  C02   180.00   0.0  0
 9US  CONST_36  C12  C01  C02  C03   180.00   0.0  0
 9US  CONST_37  C11  C06  C05  C04   180.00   0.0  0
 9US  CONST_38  C12  C01  C06  C05   180.00   0.0  0
 9US  CONST_39  O13  C10  N09  C08   180.00   0.0  0
 9US  CONST_40  O16  C08  N09  C10   180.00   0.0  0
 9US  CONST_41  O16  C08  N09  C15     0.00   0.0  0
 9US  CONST_42  N09  C08  N07  C17   180.00   0.0  0
 9US  CONST_43  O16  C08  N07  C04   180.00   0.0  0
 9US  CONST_44  H18  C29  C30  C15   180.00   0.0  0
 9US  CONST_45  H20  C31  C26  C15     0.00   0.0  0
 9US  CONST_46  H19  C30  C15  C26   180.00   0.0  0
 9US  CONST_47  H10  C28  C27  C26   180.00   0.0  0
 9US  CONST_48  H23  C34  C27  C26   180.00   0.0  0
 9US  CONST_49  H21  C32  C31  C26   180.00   0.0  0
 9US  CONST_50  H19  C30  C29  C28   180.00   0.0  0
 9US  CONST_51  H23  C34  C27  C28     0.00   0.0  0
 9US  CONST_52  H12  C03  C02  C01   180.00   0.0  0
 9US  CONST_53  H11  C02  C03  C04   180.00   0.0  0
 9US  CONST_54  H12  C03  C04  C05   180.00   0.0  0
 9US  CONST_55  H11  C02  C01  C06   180.00   0.0  0
 9US  CONST_56  H18  C29  C28  C27   180.00   0.0  0
 9US  CONST_57  H20  C31  C26  C27   180.00   0.0  0
 9US  CONST_58  H22  C33  C34  C27   180.00   0.0  0
 9US  CONST_59  H10  C28  C29  C30   180.00   0.0  0
 9US  CONST_60  H22  C33  C32  C31   180.00   0.0  0
 9US  CONST_61  H23  C34  C33  C32   180.00   0.0  0
 9US  CONST_62  H20  C31  C32  C33   180.00   0.0  0
 9US  CONST_63  H10  C28  C27  C34     0.00   0.0  0
 9US  CONST_64  H21  C32  C33  C34   180.00   0.0  0
 9US  CONST_65  H12  C03  C04  N07     0.00   0.0  0
 9US  CONST_66  H19  C30  C15  N09     0.00   0.0  0
 9US  CONST_67  O16  C08  N07  C17     0.00   0.0  0
 9US  Var_01    C30  C15  N09  C10   -89.53  30.0  3
 9US  Var_02    C26  C15  N09  C10    89.90  30.0  3
 9US  Var_03    C23  C18  C19  C20    -1.31  30.0  1
 9US  Var_04    C23  C22  C21  C20   -55.69  30.0  1
 9US  Var_05    C18  C19  C20  C21   -24.64  30.0  1
 9US  Var_06    C18  C23  C22  C21    30.61  30.0  1
 9US  Var_07    C19  C18  C23  C22    -1.59  30.0  1
 9US  Var_08    C19  C20  C21  C22    51.80  30.0  1
 9US  Var_09    C08  N09  C15  C26   -89.68  30.0  2
 9US  Var_10    C30  C15  N09  C08    90.89  30.0  3
 9US  Var_11    C12  C18  C19  C20   178.56  30.0  1
 9US  Var_12    O24  C19  C20  C21   155.76  30.0  1
 9US  Var_13    O25  C23  C22  C21  -151.31  30.0  1
 9US  Var_14    C12  C18  C23  C22   178.54  30.0  1
 9US  Var_15    C19  C18  C12  C01  -175.98  30.0  2
 9US  Var_16    C23  C18  C12  C01     3.90  30.0  2
 9US  Var_17    C18  C12  C01  C02   103.13  30.0  2
 9US  Var_18    C18  C12  C01  C06   -81.76  30.0  2
 9US  Var_19    O25  C23  C18  C19  -179.62  30.0  1
 9US  Var_20    O24  C19  C18  C23   178.25  30.0  1
 9US  Var_21    H8   C22  C21  C20  -178.43  30.0  1
 9US  Var_22    H9   C22  C21  C20    63.50  30.0  1
 9US  Var_23    H4   C20  C21  C22   -67.36  30.0  1
 9US  Var_24    H5   C20  C21  C22   174.35  30.0  1
 9US  Var_25    H4   C20  C19  C18    96.15  30.0  1
 9US  Var_26    H5   C20  C19  C18  -148.90  30.0  1
 9US  Var_27    H8   C22  C23  C18   155.21  30.0  1
 9US  Var_28    H9   C22  C23  C18   -90.05  30.0  1
 9US  Var_29    H6   C21  C20  C19   173.28  30.0  1
 9US  Var_30    H7   C21  C20  C19   -69.44  30.0  1
 9US  Var_31    H6   C21  C22  C23  -176.84  30.0  1
 9US  Var_32    H7   C21  C22  C23    65.34  30.0  1
 9US  Var_33    O14  C12  C01  C02   -73.66  30.0  2
 9US  Var_34    O14  C12  C01  C06   101.45  30.0  2
 9US  Var_35    O24  C19  C18  C12    -1.87  30.0  1
 9US  Var_36    O25  C23  C18  C12     0.51  30.0  1
 9US  Var_37    O14  C12  C18  C19     0.66  30.0  1
 9US  Var_38    O14  C12  C18  C23  -179.47  30.0  1
 9US  Var_39    H13  C11  C06  C01   118.59  30.0  2
 9US  Var_40    H14  C11  C06  C01  -121.22  30.0  2
 9US  Var_41    H15  C11  C06  C01    -1.37  30.0  2
 9US  Var_42    H1   C17  N07  C04  -178.31  30.0  3
 9US  Var_43    H2   C17  N07  C04   -58.93  30.0  3
 9US  Var_44    H3   C17  N07  C04    62.15  30.0  3
 9US  Var_45    H13  C11  C06  C05   -61.40  30.0  2
 9US  Var_46    H14  C11  C06  C05    58.79  30.0  2
 9US  Var_47    H15  C11  C06  C05   178.63  30.0  2
 9US  Var_48    H1   C17  N07  C08     2.13  30.0  3
 9US  Var_49    H2   C17  N07  C08   121.52  30.0  3
 9US  Var_50    H3   C17  N07  C08  -117.40  30.0  3
 9US  Var_51    H4   C20  C19  O24   -83.44  30.0  1
 9US  Var_52    H5   C20  C19  O24    31.51  30.0  1
 9US  Var_53    H8   C22  C23  O25   -26.71  30.0  1
 9US  Var_54    H9   C22  C23  O25    88.03  30.0  1

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
 9US  plan-1  C01  0.020
 9US  plan-1  C12  0.020
 9US  plan-1  C18  0.020
 9US  plan-1  O14  0.020
 9US  plan-2  C15  0.020
 9US  plan-2  C26  0.020
 9US  plan-2  C28  0.020
 9US  plan-2  C27  0.020
 9US  plan-2  C29  0.020
 9US  plan-2  C30  0.020
 9US  plan-2  C31  0.020
 9US  plan-2  C32  0.020
 9US  plan-2  C33  0.020
 9US  plan-2  C34  0.020
 9US  plan-2  N09  0.020
 9US  plan-2  H10  0.020
 9US  plan-2  H18  0.020
 9US  plan-2  H19  0.020
 9US  plan-2  H20  0.020
 9US  plan-2  H21  0.020
 9US  plan-2  H22  0.020
 9US  plan-2  H23  0.020
 9US  plan-3  C22  0.020
 9US  plan-3  C18  0.020
 9US  plan-3  C23  0.020
 9US  plan-3  O25  0.020
 9US  plan-4  C10  0.020
 9US  plan-4  C15  0.020
 9US  plan-4  C17  0.020
 9US  plan-4  C01  0.020
 9US  plan-4  C02  0.020
 9US  plan-4  C03  0.020
 9US  plan-4  C04  0.020
 9US  plan-4  C05  0.020
 9US  plan-4  C06  0.020
 9US  plan-4  C08  0.020
 9US  plan-4  C11  0.020
 9US  plan-4  C12  0.020
 9US  plan-4  N07  0.020
 9US  plan-4  N09  0.020
 9US  plan-4  O13  0.020
 9US  plan-4  O16  0.020
 9US  plan-4  H11  0.020
 9US  plan-4  H12  0.020

