-
Notifications
You must be signed in to change notification settings - Fork 75
/
set_test.xyz
94 lines (91 loc) · 3.94 KB
/
set_test.xyz
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
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
40
Comment:
C -0.26128864264 -2.75777726029 0.853585170695
C -1.5731577245 -2.9331214008 0.438597292241
C -2.28783536382 -1.90359422499 -0.174056162063
C -1.60675107221 -0.720684675887 -0.397707544461
C -1.05885310175 1.45422839253 -0.87996473547
C -1.37934163468 2.51495028937 0.18555012868
C -0.994593859686 2.0096024107 1.56217625666
C 0.207845084401 1.4778667849 1.75826057187
C 2.23312771495 0.21623088604 0.843421285889
C 1.75697954809 -1.2106173412 1.19755022153
C 0.405861195872 -1.55167473654 0.628798710766
C -0.264287220653 -0.639282633463 -0.153523501842
C 0.260061289681 0.681799321679 -0.587581030167
C 1.09631637014 1.22119060851 0.574973727893
C 1.14465054951 0.602799716836 -1.82847073625
C 2.42196487767 -0.1950960018 -1.55504427211
C 4.41665573803 -0.301410817383 -0.163494885385
O -3.57784584995 -2.08142645743 -0.509105514634
O -2.7261830319 2.88856809595 0.1105939134
O -2.13654226164 0.458725543352 -0.8204936497
N 3.08636691844 0.250896158649 -0.337245552508
H 0.230321332519 -3.57422440962 1.36953282915
H -2.07863974118 -3.87663230172 0.610582560046
H -1.0856978507 1.91077278592 -1.86398278382
H -0.779006714497 3.40909210108 -0.0304774509977
H -1.69917069508 2.17224020205 2.36455233088
H 0.552920535637 1.23754632997 2.75341805043
H 2.82189961453 0.598923188177 1.67726907999
H 2.48045519306 -1.93243664483 0.813520005582
H 1.74042618376 -1.35446085791 2.28267687069
H 1.57670373336 2.15015129495 0.247450380732
H 0.591190495438 0.157195222901 -2.65425989337
H 1.4109229804 1.62795751438 -2.10674556104
H 2.18868725402 -1.27195036279 -1.50715561626
H 3.1147653044 -0.0621217571847 -2.38767702983
H 5.04635367629 0.012651048409 -1.00011486156
H 4.43727603061 -1.40116877603 -0.128010221059
H 4.86256552386 0.0833435016803 0.75675528593
H -3.9029405557 -1.26425773557 -0.895167792724
H -3.22326677646 2.07816903532 -0.0396507665797
21
Comment:
C 2.05639 -0.16543 0.39727
C 0.68890 2.02854 -0.64816
C 2.74071 1.02327 0.12533
C 2.05734 2.11782 -0.40016
C -3.59396 1.03209 0.04589
C 0.67738 -0.27507 0.15097
C 0.00274 0.84234 -0.35887
O 0.63293 -2.54526 0.93360
O -1.76452 1.43252 1.56571
O -1.24894 -1.68411 0.12975
C 0.05278 -1.58881 0.44958
C -2.15199 1.12841 0.44513
O -1.36167 0.82832 -0.65825
H -1.47652 -2.60111 0.39232
H 2.60948 -1.01173 0.80284
H 0.15708 2.88266 -1.05823
H 3.80777 1.09126 0.32364
H 2.59044 3.04081 -0.61405
H -3.81640 0.02049 -0.30287
H -4.22480 1.24591 0.91440
H -3.81296 1.76576 -0.73332
24
Comment:
N 1.1085 -2.1880 0.3267
C 1.4287 -0.9918 -0.4835
C 2.8837 -0.9704 -0.9469
O 3.8526 -1.5054 -0.4376
O 3.1229 -0.2719 -2.0788
C 1.1432 0.3020 0.2994
H 1.6116 0.2640 1.3046
H 1.6185 1.1584 -0.2213
C -0.3239 0.5597 0.4153
C -1.0257 1.0790 -0.6765
H -0.4944 1.2871 -1.6127
C -2.3860 1.3333 -0.5880
H -2.9335 1.7409 -1.4450
C -3.0526 1.0606 0.6153
C -2.3612 0.5402 1.7163
H -2.8805 0.3238 2.6568
C -0.9982 0.2932 1.6064
H -0.4531 -0.1198 2.4631
O -4.3928 1.3349 0.6371
H -4.7252 1.0949 1.4930
H 0.7619 -1.0294 -1.3829
H 4.0509 -0.3011 -2.2915
H 1.6183 -2.1756 1.1852
H 1.3339 -3.0135 -0.1856