# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 14:13:29 2021
#   Inital geometry file: a 156 line input string
#   Ligand name: 5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N
#
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
 UO4  UO4  5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile  ligand  60  35  .  2022-07-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UO4
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
 UO4  C00  C  CR16  0  -0.386  523.5164  -32.1241  141.4246
 UO4  C01  C  CR16  0  -0.246  524.6523  -31.5186  141.9518
 UO4  C02  C  CR16  0  -0.279  524.9203  -31.5784  143.3084
 UO4  C03  C  CR16  0  -0.316  524.0442  -32.2561  144.1484
 UO4  C04  C  CR6   0   0.239  522.9181  -32.8662  143.6305
 UO4  C05  C  CR6   0   0.364  522.6342  -32.8010  142.2589
 UO4  O0A  O  O2    0  -0.505  522.1336  -33.6147  144.4650
 UO4  O0B  O  O2    0  -0.464  521.4993  -33.4019  141.8634
 UO4  C0C  C  CR6   0   0.377  520.8405  -33.2832  144.7243
 UO4  C0D  C  CH2   0  -0.192  521.0940  -33.2945  140.5121
 UO4  C0E  C  CH2   0  -0.348  519.6309  -33.6717  140.4415
 UO4  N0H  N  NR6   0  -0.522  519.3379  -34.9704  141.0321
 UO4  C0K  C  CR6   0   0.736  519.6349  -36.1058  140.3101
 UO4  N0M  N  NR16  0  -0.731  519.3454  -37.2829  140.9474
 UO4  C0N  C  CR6   0   0.568  518.7996  -37.4572  142.2111
 UO4  C0O  C  CR16  0  -0.511  518.5232  -36.2174  142.8909
 UO4  C0P  C  CR16  0   0.126  518.8092  -35.0524  142.2854
 UO4  O0Q  O  O     0  -0.479  520.1131  -36.0662  139.1953
 UO4  O0S  O  O     0  -0.466  518.5965  -38.5756  142.6472
 UO4  C0V  C  CR6   0  -0.064  520.0895  -34.1985  145.4239
 UO4  C0W  C  CR66  0   0.105  518.7389  -33.8559  145.7104
 UO4  C0X  C  CR66  0   0.074  518.1854  -32.6133  145.2883
 UO4  C0Y  C  CR6   0   0.139  519.0078  -31.6972  144.5770
 UO4  C0Z  C  CR16  0  -0.409  520.3051  -32.0456  144.3167
 UO4  C10  C  CH3   0  -0.757  520.6499  -35.5177  145.8660
 UO4  C11  C  CR16  0  -0.327  517.9059  -34.7565  146.4110
 UO4  C12  C  CR16  0  -0.331  516.8327  -32.3252  145.5891
 UO4  C13  C  CH2   0  -0.585  518.5115  -30.3435  144.1486
 UO4  C15  C  CR6   0   0.016  516.5952  -34.4411  146.6800
 UO4  C16  C  CR16  0  -0.249  516.0441  -33.2086  146.2670
 UO4  C18  C  CSP   0   0.052  515.7807  -35.3754  147.3873
 UO4  N1B  N  NS    0  -0.251  515.1177  -36.1251  147.9587
 UO4  C1C  C  CH1   0  -0.220  518.5474  -29.3402  145.2812
 UO4  C1G  C  CH2   0  -0.485  519.8382  -28.6667  145.6249
 UO4  C1H  C  CH2   0  -0.493  518.7306  -27.8861  144.9783
 UO4  H1   H  HCR6  0   0.288  523.3382  -32.0653  140.3595
 UO4  H2   H  HCR6  0   0.264  525.3278  -30.9993  141.2852
 UO4  H3   H  HCR6  0   0.261  525.8026  -31.1059  143.7173
 UO4  H4   H  HCR6  0   0.273  524.2373  -32.3237  145.2117
 UO4  H5   H  HCH2  0   0.249  521.7088  -33.9369  139.8763
 UO4  H6   H  HCH2  0   0.254  521.1855  -32.2680  140.1450
 UO4  H7   H  HCH2  0   0.278  519.0302  -32.9319  140.9682
 UO4  H8   H  HCH2  0   0.293  519.3120  -33.6604  139.4006
 UO4  H9   H  HNR6  0   0.426  519.5581  -38.1225  140.4224
 UO4  H10  H  HCR6  0   0.285  518.0868  -36.2343  143.8773
 UO4  H11  H  HCR6  0   0.308  518.6138  -34.1034  142.7646
 UO4  H12  H  HCR6  0   0.275  520.9304  -31.3401  143.7836
 UO4  H13  H  HCH3  0   0.253  520.5868  -35.6329  146.9494
 UO4  H14  H  HCH3  0   0.247  520.1008  -36.3498  145.4205
 UO4  H15  H  HCH3  0   0.270  521.6929  -35.6350  145.5884
 UO4  H16  H  HCR6  0   0.286  518.2958  -35.7078  146.7449
 UO4  H17  H  HCR6  0   0.266  516.4027  -31.3836  145.2763
 UO4  H18  H  HCH2  0   0.263  519.1446  -29.9810  143.3345
 UO4  H19  H  HCH2  0   0.259  517.5014  -30.4079  143.7363
 UO4  H20  H  HCR6  0   0.278  515.0120  -32.9748  146.4872
 UO4  H21  H  HCH1  0   0.259  517.8965  -29.5701  146.1187
 UO4  H22  H  HCH2  0   0.241  520.7074  -28.9035  145.0218
 UO4  H23  H  HCH2  0   0.250  520.0610  -28.4774  146.6669
 UO4  H24  H  HCH2  0   0.243  518.8548  -27.5954  143.9417
 UO4  H25  H  HCH2  0   0.251  518.1916  -27.1650  145.5792

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
 UO4  O0Q  C0K  double    1.214  0.020  1.214
 UO4  C0E  C0D  single    1.513  0.020  1.513
 UO4  C0E  N0H  single    1.456  0.020  1.456
 UO4  C0K  N0H  single    1.378  0.020  1.378
 UO4  C0K  N0M  single    1.369  0.020  1.369
 UO4  C0D  O0B  single    1.415  0.020  1.415
 UO4  N0H  C0P  single    1.363  0.020  1.363
 UO4  N0M  C0N  single    1.388  0.020  1.388
 UO4  C0P  C0O  double    1.344  0.020  1.344
 UO4  O0B  C05  single    1.344  0.020  1.344
 UO4  C00  C05  aromatic  1.390  0.020  1.390
 UO4  C00  C01  aromatic  1.391  0.020  1.391
 UO4  C0N  C0O  single    1.441  0.020  1.441
 UO4  C0N  O0S  double    1.217  0.020  1.217
 UO4  C05  C04  aromatic  1.402  0.020  1.402
 UO4  C01  C02  aromatic  1.384  0.020  1.384
 UO4  C04  O0A  single    1.368  0.020  1.368
 UO4  C04  C03  aromatic  1.381  0.020  1.381
 UO4  C02  C03  aromatic  1.390  0.020  1.390
 UO4  O0A  C0C  single    1.360  0.020  1.360
 UO4  C0Z  C0C  aromatic  1.409  0.020  1.409
 UO4  C0Z  C0Y  aromatic  1.368  0.020  1.368
 UO4  C13  C0Y  single    1.504  0.020  1.504
 UO4  C13  C1C  single    1.513  0.020  1.513
 UO4  C0C  C0V  aromatic  1.375  0.020  1.375
 UO4  C0Y  C0X  aromatic  1.422  0.020  1.422
 UO4  C1H  C1C  single    1.497  0.020  1.497
 UO4  C1H  C1G  single    1.501  0.020  1.501
 UO4  C1C  C1G  single    1.496  0.020  1.496
 UO4  C0V  C10  single    1.500  0.020  1.500
 UO4  C0V  C0W  aromatic  1.423  0.020  1.423
 UO4  C0X  C0W  aromatic  1.424  0.020  1.424
 UO4  C0X  C12  aromatic  1.415  0.020  1.415
 UO4  C0W  C11  aromatic  1.413  0.020  1.413
 UO4  C12  C16  aromatic  1.365  0.020  1.365
 UO4  C11  C15  aromatic  1.375  0.020  1.375
 UO4  C16  C15  aromatic  1.412  0.020  1.412
 UO4  C15  C18  single    1.427  0.020  1.427
 UO4  C18  N1B  triple    1.152  0.020  1.152
 UO4  C00  H1   single    0.930  0.020  1.080
 UO4  C01  H2   single    0.930  0.020  1.080
 UO4  C02  H3   single    0.930  0.020  1.080
 UO4  C03  H4   single    0.930  0.020  1.080
 UO4  C0D  H5   single    0.970  0.020  1.090
 UO4  C0D  H6   single    0.970  0.020  1.090
 UO4  C0E  H7   single    0.970  0.020  1.090
 UO4  C0E  H8   single    0.970  0.020  1.090
 UO4  N0M  H9   single    0.860  0.020  1.020
 UO4  C0O  H10  single    0.930  0.020  1.080
 UO4  C0P  H11  single    0.930  0.020  1.080
 UO4  C0Z  H12  single    0.930  0.020  1.080
 UO4  C10  H13  single    0.970  0.020  1.090
 UO4  C10  H14  single    0.970  0.020  1.090
 UO4  C10  H15  single    0.970  0.020  1.090
 UO4  C11  H16  single    0.930  0.020  1.080
 UO4  C12  H17  single    0.930  0.020  1.080
 UO4  C13  H18  single    0.970  0.020  1.090
 UO4  C13  H19  single    0.970  0.020  1.090
 UO4  C16  H20  single    0.930  0.020  1.080
 UO4  C1C  H21  single    0.970  0.020  1.090
 UO4  C1G  H22  single    0.970  0.020  1.090
 UO4  C1G  H23  single    0.970  0.020  1.090
 UO4  C1H  H24  single    0.970  0.020  1.090
 UO4  C1H  H25  single    0.970  0.020  1.090

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
 UO4  H1   C00  C05  120.86  3.000
 UO4  H1   C00  C01  118.96  3.000
 UO4  C05  C00  C01  120.18  3.000
 UO4  H2   C01  C02  120.25  3.000
 UO4  H2   C01  C00  119.03  3.000
 UO4  C02  C01  C00  120.72  3.000
 UO4  H3   C02  C03  119.92  3.000
 UO4  H3   C02  C01  120.65  3.000
 UO4  C03  C02  C01  119.43  3.000
 UO4  H4   C03  C04  119.07  3.000
 UO4  H4   C03  C02  120.76  3.000
 UO4  C04  C03  C02  120.16  3.000
 UO4  O0A  C04  C05  120.39  3.000
 UO4  O0A  C04  C03  118.70  3.000
 UO4  C05  C04  C03  120.75  3.000
 UO4  O0B  C05  C04  115.99  3.000
 UO4  C04  C05  C00  118.76  3.000
 UO4  O0B  C05  C00  125.25  3.000
 UO4  C0C  O0A  C04  121.88  3.000
 UO4  C0D  O0B  C05  119.28  3.000
 UO4  C0Z  C0C  C0V  121.63  3.000
 UO4  C0V  C0C  O0A  117.00  3.000
 UO4  C0Z  C0C  O0A  121.36  3.000
 UO4  H6   C0D  H5   108.01  3.000
 UO4  H6   C0D  C0E  107.41  3.000
 UO4  H5   C0D  C0E  111.73  3.000
 UO4  H6   C0D  O0B  111.58  3.000
 UO4  H5   C0D  O0B  110.48  3.000
 UO4  C0E  C0D  O0B  107.62  3.000
 UO4  H8   C0E  H7   107.09  3.000
 UO4  H8   C0E  N0H  109.76  3.000
 UO4  H7   C0E  N0H  107.38  3.000
 UO4  H8   C0E  C0D  108.99  3.000
 UO4  H7   C0E  C0D  109.97  3.000
 UO4  N0H  C0E  C0D  113.45  3.000
 UO4  C0P  N0H  C0K  121.06  3.000
 UO4  C0P  N0H  C0E  120.31  3.000
 UO4  C0K  N0H  C0E  118.62  3.000
 UO4  O0Q  C0K  N0M  122.60  3.000
 UO4  N0M  C0K  N0H  114.76  3.000
 UO4  O0Q  C0K  N0H  122.64  3.000
 UO4  H9   N0M  C0N  116.78  3.000
 UO4  H9   N0M  C0K  115.27  3.000
 UO4  C0N  N0M  C0K  127.95  3.000
 UO4  O0S  C0N  C0O  126.13  3.000
 UO4  O0S  C0N  N0M  120.48  3.000
 UO4  C0O  C0N  N0M  113.39  3.000
 UO4  H10  C0O  C0P  120.78  3.000
 UO4  H10  C0O  C0N  119.71  3.000
 UO4  C0P  C0O  C0N  119.52  3.000
 UO4  H11  C0P  C0O  121.53  3.000
 UO4  H11  C0P  N0H  115.15  3.000
 UO4  C0O  C0P  N0H  123.31  3.000
 UO4  C10  C0V  C0W  120.48  3.000
 UO4  C0W  C0V  C0C  117.43  3.000
 UO4  C10  C0V  C0C  122.09  3.000
 UO4  C11  C0W  C0X  118.30  3.000
 UO4  C11  C0W  C0V  120.41  3.000
 UO4  C0X  C0W  C0V  121.29  3.000
 UO4  C12  C0X  C0Y  121.87  3.000
 UO4  C12  C0X  C0W  119.08  3.000
 UO4  C0Y  C0X  C0W  119.05  3.000
 UO4  C13  C0Y  C0Z  119.20  3.000
 UO4  C13  C0Y  C0X  122.11  3.000
 UO4  C0Z  C0Y  C0X  118.65  3.000
 UO4  H12  C0Z  C0Y  118.37  3.000
 UO4  H12  C0Z  C0C  119.69  3.000
 UO4  C0Y  C0Z  C0C  121.94  3.000
 UO4  H15  C10  H14  107.24  3.000
 UO4  H15  C10  H13  107.33  3.000
 UO4  H14  C10  H13  107.18  3.000
 UO4  H15  C10  C0V  112.25  3.000
 UO4  H14  C10  C0V  111.23  3.000
 UO4  H13  C10  C0V  111.34  3.000
 UO4  H16  C11  C15  119.03  3.000
 UO4  H16  C11  C0W  120.11  3.000
 UO4  C15  C11  C0W  120.86  3.000
 UO4  H17  C12  C16  118.53  3.000
 UO4  H17  C12  C0X  119.72  3.000
 UO4  C16  C12  C0X  121.75  3.000
 UO4  H19  C13  H18  105.89  3.000
 UO4  H19  C13  C1C  110.08  3.000
 UO4  H18  C13  C1C  108.89  3.000
 UO4  H19  C13  C0Y  111.07  3.000
 UO4  H18  C13  C0Y  108.63  3.000
 UO4  C1C  C13  C0Y  112.07  3.000
 UO4  C18  C15  C16  119.58  3.000
 UO4  C18  C15  C11  119.41  3.000
 UO4  C16  C15  C11  121.01  3.000
 UO4  H20  C16  C15  120.13  3.000
 UO4  H20  C16  C12  120.86  3.000
 UO4  C15  C16  C12  119.00  3.000
 UO4  N1B  C18  C15  180.00  3.000
 UO4  H21  C1C  C1H  115.81  3.000
 UO4  H21  C1C  C1G  115.82  3.000
 UO4  C1H  C1C  C1G   60.23  3.000
 UO4  H21  C1C  C13  115.01  3.000
 UO4  C1G  C1C  C13  119.40  3.000
 UO4  C1H  C1C  C13  119.71  3.000
 UO4  H23  C1G  H22  114.12  3.000
 UO4  H23  C1G  C1H  118.40  3.000
 UO4  H22  C1G  C1H  117.74  3.000
 UO4  H23  C1G  C1C  118.53  3.000
 UO4  H22  C1G  C1C  117.76  3.000
 UO4  C1H  C1G  C1C   59.91  3.000
 UO4  H25  C1H  H24  114.16  3.000
 UO4  H25  C1H  C1G  118.34  3.000
 UO4  H24  C1H  C1G  117.83  3.000
 UO4  H25  C1H  C1C  118.30  3.000
 UO4  H24  C1H  C1C  117.92  3.000
 UO4  C1G  C1H  C1C   59.87  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
 UO4  CONST_01  C03  C04  C05  C00     0.00   0.0  0
 UO4  CONST_02  C03  C02  C01  C00     0.00   0.0  0
 UO4  CONST_03  C04  C05  C00  C01     0.00   0.0  0
 UO4  CONST_04  C04  C03  C02  C01     0.00   0.0  0
 UO4  CONST_05  C05  C00  C01  C02     0.00   0.0  0
 UO4  CONST_06  C05  C04  C03  C02     0.00   0.0  0
 UO4  CONST_07  C0X  C0Y  C0Z  C0C     0.00   0.0  0
 UO4  CONST_08  C0X  C0W  C0V  C0C     0.00   0.0  0
 UO4  CONST_09  C11  C0W  C0V  C0C   180.00   0.0  0
 UO4  CONST_10  C0Y  C0Z  C0C  C0V     0.00   0.0  0
 UO4  CONST_11  C0Y  C0X  C0W  C0V     0.00   0.0  0
 UO4  CONST_12  C12  C0X  C0W  C0V   180.00   0.0  0
 UO4  CONST_13  C15  C11  C0W  C0V   180.00   0.0  0
 UO4  CONST_14  C0Z  C0C  C0V  C0W     0.00   0.0  0
 UO4  CONST_15  C0Z  C0Y  C0X  C0W     0.00   0.0  0
 UO4  CONST_16  C16  C12  C0X  C0W     0.00   0.0  0
 UO4  CONST_17  C16  C15  C11  C0W     0.00   0.0  0
 UO4  CONST_18  C15  C11  C0W  C0X     0.00   0.0  0
 UO4  CONST_19  C15  C16  C12  C0X     0.00   0.0  0
 UO4  CONST_20  C11  C0W  C0X  C0Y   180.00   0.0  0
 UO4  CONST_21  C16  C12  C0X  C0Y   180.00   0.0  0
 UO4  CONST_22  C12  C0X  C0Y  C0Z   180.00   0.0  0
 UO4  CONST_23  C12  C0X  C0W  C11     0.00   0.0  0
 UO4  CONST_24  C12  C16  C15  C11     0.00   0.0  0
 UO4  CONST_25  C0N  N0M  C0K  N0H     0.00   0.0  0
 UO4  CONST_26  C0O  C0N  N0M  C0K     0.00   0.0  0
 UO4  CONST_27  C0P  N0H  C0K  N0M     0.00   0.0  0
 UO4  CONST_28  O0A  C04  C05  C00   180.00   0.0  0
 UO4  CONST_29  O0B  C05  C00  C01   180.00   0.0  0
 UO4  CONST_30  O0A  C04  C03  C02   180.00   0.0  0
 UO4  CONST_31  O0B  C05  C04  C03   180.00   0.0  0
 UO4  CONST_32  C0Y  C0Z  C0C  O0A   180.00   0.0  0
 UO4  CONST_33  C0W  C0V  C0C  O0A   180.00   0.0  0
 UO4  CONST_34  C13  C0Y  C0Z  C0C   180.00   0.0  0
 UO4  CONST_35  C13  C0Y  C0X  C0W   180.00   0.0  0
 UO4  CONST_36  C18  C15  C11  C0W   180.00   0.0  0
 UO4  CONST_37  C10  C0V  C0W  C0X   180.00   0.0  0
 UO4  CONST_38  C10  C0V  C0C  C0Z   180.00   0.0  0
 UO4  CONST_39  C11  C0W  C0V  C10     0.00   0.0  0
 UO4  CONST_40  C13  C0Y  C0X  C12     0.00   0.0  0
 UO4  CONST_41  C18  C15  C16  C12   180.00   0.0  0
 UO4  CONST_42  N0M  C0K  N0H  C0E   180.00   0.0  0
 UO4  CONST_43  O0S  C0N  N0M  C0K   180.00   0.0  0
 UO4  CONST_44  O0Q  C0K  N0M  C0N   180.00   0.0  0
 UO4  CONST_45  O0Q  C0K  N0H  C0P   180.00   0.0  0
 UO4  CONST_46  H3   C02  C01  C00   180.00   0.0  0
 UO4  CONST_47  H4   C03  C02  C01   180.00   0.0  0
 UO4  CONST_48  H1   C00  C01  C02   180.00   0.0  0
 UO4  CONST_49  H2   C01  C02  C03   180.00   0.0  0
 UO4  CONST_50  H12  C0Z  C0C  C0V   180.00   0.0  0
 UO4  CONST_51  H16  C11  C0W  C0V     0.00   0.0  0
 UO4  CONST_52  H17  C12  C0X  C0W   180.00   0.0  0
 UO4  CONST_53  H20  C16  C12  C0X   180.00   0.0  0
 UO4  CONST_54  H9   N0M  C0K  N0H   180.00   0.0  0
 UO4  CONST_55  O0Q  C0K  N0H  C0E     0.00   0.0  0
 UO4  Var_01    C0Z  C0C  O0A  C04   -10.04  30.0  2
 UO4  Var_02    C1C  C13  C0Y  C0X    80.23  30.0  2
 UO4  Var_03    C1H  C1C  C13  C0Y   151.22  30.0  3
 UO4  Var_04    C1G  C1H  C1C  C13  -108.94  30.0  1
 UO4  Var_05    H22  C1G  C1H  C1C   107.66  30.0  1
 UO4  Var_06    C0K  N0H  C0E  C0D   -77.88  30.0  3
 UO4  Var_07    H13  C10  C0V  C0C   121.61  30.0  2
 UO4  Var_08    C0E  C0D  O0B  C05  -162.81  30.0  1
 UO4  Var_09    N0H  C0E  C0D  O0B   -53.68  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UO4  chir_01  C1C  C13  C1H  C1G  both

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
 UO4  plan-1  C00  0.020
 UO4  plan-1  C01  0.020
 UO4  plan-1  C02  0.020
 UO4  plan-1  C03  0.020
 UO4  plan-1  C04  0.020
 UO4  plan-1  C05  0.020
 UO4  plan-1  O0A  0.020
 UO4  plan-1  O0B  0.020
 UO4  plan-1  H1   0.020
 UO4  plan-1  H2   0.020
 UO4  plan-1  H3   0.020
 UO4  plan-1  H4   0.020
 UO4  plan-2  C0E  0.020
 UO4  plan-2  N0H  0.020
 UO4  plan-2  C0K  0.020
 UO4  plan-2  N0M  0.020
 UO4  plan-2  C0N  0.020
 UO4  plan-2  C0O  0.020
 UO4  plan-2  C0P  0.020
 UO4  plan-2  O0Q  0.020
 UO4  plan-2  O0S  0.020
 UO4  plan-2  H9   0.020
 UO4  plan-2  H10  0.020
 UO4  plan-2  H11  0.020
 UO4  plan-3  O0A  0.020
 UO4  plan-3  C0C  0.020
 UO4  plan-3  C0V  0.020
 UO4  plan-3  C0W  0.020
 UO4  plan-3  C0X  0.020
 UO4  plan-3  C0Y  0.020
 UO4  plan-3  C0Z  0.020
 UO4  plan-3  C10  0.020
 UO4  plan-3  C11  0.020
 UO4  plan-3  C12  0.020
 UO4  plan-3  C13  0.020
 UO4  plan-3  C15  0.020
 UO4  plan-3  C16  0.020
 UO4  plan-3  C18  0.020
 UO4  plan-3  N1B  0.020
 UO4  plan-3  H12  0.020
 UO4  plan-3  H16  0.020
 UO4  plan-3  H17  0.020
 UO4  plan-3  H20  0.020

