Ticket #5729: TPP.mol2

File TPP.mol2, 4.5 KB (added by Tristan Croll, 4 years ago)

Added by email2trac

Line 
1@<TRIPOS>MOLECULE
2TPP
3 42 43 1 0 0
4SMALL
5bcc
6
7
8@<TRIPOS>ATOM
9 1 N1' 2.8680 -3.5560 1.0500 nb 1 TPP -0.764000
10 2 C2' 3.5520 -4.4300 0.2770 ca 1 TPP 0.697300
11 3 CM2 4.9080 -4.9560 0.7390 c3 1 TPP -0.112400
12 4 N3' 3.0470 -4.8170 -0.9180 nb 1 TPP -0.801000
13 5 C4' 1.8870 -4.3430 -1.3310 ca 1 TPP 0.732200
14 6 N4' 1.2890 -4.8540 -2.5520 nv 1 TPP -1.045500
15 7 C5' 1.2000 -3.4650 -0.5560 ca 1 TPP -0.392900
16 8 C6' 1.7060 -3.0790 0.6390 ca 1 TPP 0.484200
17 9 C7' -0.1040 -2.8460 -1.0710 c3 1 TPP 0.147600
18 10 N3 -0.1950 -1.4610 -0.6250 na 1 TPP -0.175100
19 11 C2 0.7260 -0.8010 0.2320 cc 1 TPP -0.512400
20 12 S1 0.2150 0.6370 0.4640 ss 1 TPP 0.522200
21 13 C5 -1.0770 0.7920 -0.3150 cc 1 TPP -0.251400
22 14 C4 -1.3450 -0.4580 -0.9790 cd 1 TPP -0.141600
23 15 CM4 -2.5210 -0.7410 -1.9100 c3 1 TPP 0.009200
24 16 C6 -1.8910 2.0780 -0.4580 c3 1 TPP -0.001100
25 17 C7 -1.7890 2.8910 0.8300 c3 1 TPP 0.217400
26 18 O7 -2.1730 4.2140 0.5780 os 1 TPP -0.581200
27 19 PA -1.7720 5.3720 1.6820 p5 1 TPP 1.412800
28 20 O1A -0.2740 5.3900 1.8720 o 1 TPP -0.836000
29 21 O2A -2.4430 5.0640 3.0000 o 1 TPP -0.836000
30 22 O3A -2.2750 6.8460 1.1400 os 1 TPP -0.710800
31 23 PB -1.8490 8.2740 1.8490 p5 1 TPP 1.352900
32 24 O1B -1.9750 8.1500 3.3480 o 1 TPP -0.697833
33 25 O2B -0.4210 8.6080 1.4890 o 1 TPP -0.697833
34 26 O3B -2.7620 9.3720 1.3570 o 1 TPP -0.697833
35 27 HM21 5.5970 -4.9660 -0.1010 hc 1 TPP 0.055700
36 28 HM22 4.7920 -5.9650 1.1230 hc 1 TPP 0.055700
37 29 HM23 5.2990 -4.3130 1.5210 hc 1 TPP 0.055700
38 30 HN41 1.6460 -5.6910 -2.9730 hn 1 TPP 0.436300
39 31 HN42 0.4880 -4.3980 -2.9450 hn 1 TPP 0.436300
40 32 H6' 1.1260 -2.4360 1.2900 h4 1 TPP 0.076100
41 33 H7'1 -0.9480 -3.4070 -0.6850 h1 1 TPP 0.031200
42 34 H7'2 -0.1150 -2.8780 -2.1550 h1 1 TPP 0.031200
43 35 H2 1.6270 -1.2310 0.6490 h5 1 TPP 0.212000
44 36 HM41 -3.3890 -0.1810 -1.5770 hc 1 TPP 0.041367
45 37 HM42 -2.7480 -1.8020 -1.8950 hc 1 TPP 0.041367
46 38 HM43 -2.2620 -0.4400 -2.9230 hc 1 TPP 0.041367
47 39 H61 -1.5030 2.6610 -1.2850 hc 1 TPP 0.059700
48 40 H62 -2.9300 1.8290 -0.6470 hc 1 TPP 0.059700
49 41 H71 -0.7660 2.8740 1.1890 h1 1 TPP 0.023200
50 42 H72 -2.4440 2.4620 1.5820 h1 1 TPP 0.023200
51@<TRIPOS>BOND
52 1 1 2 ar
53 2 1 8 ar
54 3 2 3 1
55 4 2 4 ar
56 5 3 27 1
57 6 3 28 1
58 7 3 29 1
59 8 4 5 ar
60 9 5 6 1
61 10 5 7 ar
62 11 6 30 1
63 12 6 31 1
64 13 7 8 ar
65 14 7 9 1
66 15 8 32 1
67 16 9 10 1
68 17 9 33 1
69 18 9 34 1
70 19 10 11 2
71 20 10 14 1
72 21 11 12 1
73 22 11 35 1
74 23 12 13 1
75 24 13 14 2
76 25 13 16 1
77 26 14 15 1
78 27 15 36 1
79 28 15 37 1
80 29 15 38 1
81 30 16 17 1
82 31 16 39 1
83 32 16 40 1
84 33 17 18 1
85 34 17 41 1
86 35 17 42 1
87 36 18 19 1
88 37 19 20 1
89 38 19 21 1
90 39 19 22 1
91 40 22 23 1
92 41 23 24 1
93 42 23 25 1
94 43 23 26 1
95@<TRIPOS>SUBSTRUCTURE
96 1 TPP 1 TEMP 0 **** **** 0 ROOT