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sing molecule conp prop opera
title
example of a molecular crystal - urea
end
cell
5.56500    5.56500    4.68400   90.00000   90.00000  90.00000
fractional  
C    0.0000    0.5000    0.3260  0.3800
O    0.0000    0.5000    0.5953 -0.3800
N    0.1459    0.6459    0.1766 -0.8300
H    0.2575    0.7575    0.2827  0.4150
H    0.1441    0.6441   -0.0380  0.4150
space
113
morse bond
C    core O    core      6.288000   2.060000  1.23000
morse bond
C    core N    core      4.206000   2.000000  1.32000
morse bond
H    core N    core      3.816000   2.280000  1.02600
lennard 12  6 inter
C    core O    core   39031.570000      35.266000 18.0
lennard 12  6 inter
C    core N    core  112494.667000      55.387000 18.0
lennard 12  6 inter
O    core O    core   11833.864000      21.633000 18.0
lennard 12  6 inter
N    core O    core   34106.919000      33.977000 18.0
lennard 12  6 inter
N    core N    core   98301.108000      53.362000 18.0
lennard 12  6 inter
C    core C    core  128737.614000      57.488000 18.0
three bond
C    core N    core O    core   5.897000 121.000000
three bond
N    core H    core C    core   3.252000 120.000000
three bond
N    core H    core H    core   2.862000 120.000000
three bond
C    core N    core N    core   8.846000 118.000000
torsion bond
O    cor C    cor N    cor H    cor   0.260200  -2
torsion bond
N    cor C    cor N    cor H    cor   0.002170  -2
torsion
O    cor C    cor N    cor N    cor   0.434000  -2  1.60  1.60  3.00  0.00