/usr/share/doc/ghemical/examples/cis-2-pentene.gpr is in ghemical 3.0.0-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 | !Header gpr 100
!Info 1
!Atoms 15
0 6
1 6
2 6
3 6
4 6
5 1
6 1
7 1
8 1
9 1
10 1
11 1
12 1
13 1
14 1
!Bonds 14
0 1 S
1 2 D
2 3 S
3 4 S
0 5 S
0 6 S
0 7 S
1 8 S
2 9 S
3 10 S
3 11 S
4 12 S
4 13 S
4 14 S
!Coord
0 0.185596 -0.119541 0.0277989
1 0.154182 0.025042 -0.000113421
2 0.03328 0.0734257 -0.0312221
3 -0.0932436 -0.00789923 -0.0402728
4 -0.210515 0.0735011 0.0183582
5 0.199863 -0.133561 0.13597
6 0.278936 -0.146102 -0.0240278
7 0.106599 -0.187223 -0.00739537
8 0.237205 0.0954673 0.00481225
9 0.0256223 0.180192 -0.0517289
10 -0.114724 -0.0303404 -0.145845
11 -0.0863908 -0.101933 0.0161484
12 -0.190088 0.0971422 0.123871
13 -0.303299 0.0146933 0.011721
14 -0.223022 0.167136 -0.0380736
!Charges
0 0
1 -0.1
2 -0.1
3 0
4 0
5 0
6 0
7 0
8 0.1
9 0.1
10 0
11 0
12 0
13 0
14 0
!End
|