[ molecule ]
CO
[ martini ]
R0 R1 R2 R3 R4 R5 C1 C2 ES C3 C4 C5 C6
[ mapping ]
opls
[ atoms ]
1 C1 R1
2 H11 R1
3 H12 R1
4 C2 R0
5 H21 R0
6 H22 R0
7 C3 R0 R0 R0 R1
8 H31 R0
9 O3 R0
10 C31 R0
11 C4 R0 R0 R0 R2
12 H41 R0 R0 R0 R2
13 H42 R0 R0 R0 R2
14 C5 R1 R0 R0 R2 R2
15 C6 R2 R2 R2 R2 R0
16 H61 R2 R2 R2 R2 R0
17 C7 R2
18 H71 R2
19 H72 R2
20 C8 R2 R2 R3 R4
21 H81 R2 R2 R3 R4
22 C9 R3 R3 R3 R2 R0
23 H91 R3 R3 R3 R2 R0
24 C10 R1 R1
25 C11 R3
26 H111 R3
27 H112 R3
28 C12 R3 R3 R3 C1
29 H121 R3 R3 R3 C1
30 H122 R3 R3 R3 C1
31 C13 R5
32 C14 R4 R4 R3
33 H141 R4
34 C15 R4
35 H151 R4
36 H152 R4
37 C16 R4 R4 C1
38 H161 R4 R4 C1
39 H162 R4 R4 C1
40 C17 R5 R4 C1 C1
41 H171 R5 R3 R4 C1 C1
42 C18 R5
43 H181 R5
44 H182 R5
45 H183 R5
46 C19 R1
47 H191 R1
48 H192 R1
49 H193 R1
50 C20 C1 C1 C1 R4
51 H201 C1
52 C21 C1
53 H211 C1
54 H212 C1
55 H213 C1
56 C22 C1
57 H221 C1
58 H222 C1
59 C23 C1 C1 C1 C2
60 H231 C1 C1 C1 C2
61 H232 C1 C1 C1 C2
62 C24 C2 C1
63 H241 C2 C1
64 H242 C2 C1
65 C25 C2 C2 C2 C1
66 H251 C2 C2 C2 C1
67 C26 C2
68 H261 C2
69 H262 C2
70 H263 C2
71 C27 C2
72 H271 C2
73 H272 C2
74 H273 C2
75 O4 R0 R0 ES
76 H3181 C6
77 C32 R0 ES
78 H321 R0 ES
79 H322 R0 ES
80 C33 ES
81 H331 ES
82 H332 ES
83 C34 ES ES C3
84 H341 ES ES C3
85 H342 ES ES C3
86 C35 ES C3
87 H351 ES C3
88 H352 ES C3
89 C36 ES C3 C3
90 H361 ES C3 C3
91 H362 ES C3 C3
92 C37 C3
93 H371 C3
94 H372 C3
95 C38 C3 C4
96 H381 C3 C4
97 H382 C3 C4
98 C39 C4 C4 C3
99 H3182 C6
100 H392 C4 C4 C3
101 C310 C4 C4 C5
102 H3183 C6
103 H3102 C4 C4 C5
104 C311 C4 C5
105 H3111 C4 C5
106 H3112 C4 C5
107 C312 C5 C5 C4
108 H3121 C5 C5 C4
109 H3122 C5 C5 C4
110 C313 C5 C5 C5 C4
111 H3131 C5 C5 C5 C4
112 H3132 C5 C5 C5 C4
113 C314 C5
114 H3141 C5
115 H3142 C5
116 C315 C5 C5 C6
117 H3151 C5 C5 C6
118 H3152 C5 C5 C6
119 C316 C5 C6
120 H3161 C5 C6
121 H3162 C5 C6
122 C317 C6 C6 C5
123 H3171 C6 C6 C5
124 H3172 C6 C6 C5
125 C318 C6
[chiral]
H81 C8 C7 C14 C9
H141 C14 C15 C8 C13
H91 C9 C10 C11 C8
H171 C17 C16 C13 C20
[out]
H201 C20 C22 C17
[chiral]
C21 C20 C17 H201 C22
H211 C20 C17 H201 C22
H212 C20 C17 H201 C22
H213 C20 C17 H201 C22
[chiral]
C18 C13 C12 C14 C17
H181 C13 C12 C14 C17
H182 C13 C12 C14 C17
H183 C13 C12 C14 C17
[out]
C2 C3 O3 C4
H21 C3 O3 C4
H22 C3 O3 C4
[trans]
C1 C2 C3 O3
H11 C2 C3 O3
H12 C2 C3 O3
[chiral]
C19 C10 C1 C5 C9
H191 C10 C1 C5 C9
H192 C10 C1 C5 C9
H193 C10 C1 C5 C9
;cis bond in tail
[ out ]
H392 C39 C38 C310
[ trans ]
H3102 C310 C39 C38
[ out ]
C311 C310 C39 H3102
;oxygen
[chiral]
H31 C3 C4 O3 C2