[ molecule ]
POPC
[ martini ]
NC3 PO4 GL1 GL2 C1A C2A C3A C4A C1B C2B D3B C4B C5B
[ mapping ]
opls
[ atoms ]
1 N1 NC3
2 C2 NC3
3 H21 NC3
4 H22 NC3
5 H23 NC3
6 C3 NC3
7 H31 NC3
8 H32 NC3
9 H33 NC3
10 C4 NC3
11 H41 NC3
12 H42 NC3
13 H43 NC3
14 C5 NC3 NC3 NC3 PO4
15 H51 NC3 NC3 NC3 PO4
16 H52 NC3 NC3 NC3 PO4
17 C6 NC3 PO4
18 H61 NC3 PO4
19 H62 NC3 PO4
20 O7 PO4 PO4 PO4 NC3
21 P8 PO4
22 O9 PO4
23 O10 PO4
24 O11 PO4 PO4 GL1
25 C12 GL1 GL1 PO4
26 H121 GL1 GL1 PO4
27 H122 GL1 GL1 PO4
28 C13 GL1 GL1 GL2
29 H131 GL1 GL1 GL2
30 O14 GL1 GL1 GL2 C1B
31 C15 GL1 C1B
32 O16 GL1
33 C17 C1B C1B GL1
34 H171 C1B C1B GL1
35 H172 C1B C1B GL1
36 C18 C1B
37 H181 C1B
38 H182 C1B
39 C19 C1B C1B C2B
40 H191 C1B C1B C2B
41 H192 C1B C1B C2B
42 C20 C1B C2B
43 H201 C1B C2B
44 H202 C1B C2B
45 C21 C2B C2B C1B
46 H211 C2B C2B C1B
47 H212 C2B C2B C1B
48 C22 C2B
49 H221 C2B
50 H222 C2B
51 C23 C2B D3B
52 H231 C2B D3B
53 H232 C2B D3B
54 C24 D3B D3B C2B
55 H241 D3B
56 C25 D3B D3B C4B
57 H251 D3B
58 C26 C4B D3B
59 H261 C4B D3B
60 H262 C4B D3B
61 C27 C4B
62 H271 C4B
63 H272 C4B
64 C28 C4B C4B C4B C5B
65 H281 C4B C4B C4B C5B
66 H282 C4B C4B C4B C5B
67 C29 C4B C4B C5B
68 H291 C4B C4B C5B
69 H292 C4B C4B C5B
70 C30 C5B C4B
71 H301 C5B C4B
72 H302 C5B C4B
73 C31 C5B C5B C4B
74 H311 C5B C5B C4B
75 H312 C5B C5B C4B
76 C32 C5B C5B C5B C4B
77 H321 C5B C5B C5B C4B
78 H322 C5B C5B C5B C4B
79 C33 C5B
80 H331 C5B
81 H332 C5B
82 H333 C5B
83 C34 GL2 GL2 GL2 PO4
84 H341 GL2 GL2 GL2 PO4
85 H342 GL2 GL2 GL2 PO4
86 O35 GL2
87 C36 GL2 GL1 C1A
88 O37 GL2
89 C38 C1A C1A GL2
90 H381 C1A C1A GL2
91 H382 C1A C1A GL2
92 C39 C1A
93 H391 C1A
94 H392 C1A
95 C40 C1A C1A C2A
96 H401 C1A C1A C2A
97 H402 C1A C1A C2A
98 C41 C1A C2A
99 H411 C1A C2A
100 H412 C1A C2A
101 C42 C2A C2A C1A
102 H421 C2A C2A C1A
103 H422 C2A C2A C1A
104 C43 C2A
105 H431 C2A
106 H432 C2A
107 C44 C2A C2A C2A C3A
108 H441 C2A C2A C2A C3A
109 H442 C2A C2A C2A C3A
110 C45 C2A C2A C3A
111 H451 C2A C2A C3A
112 H452 C2A C2A C3A
113 C46 C3A C2A
114 H461 C3A C2A
115 H462 C3A C2A
116 C47 C3A C3A C2A
117 H471 C3A C3A C2A
118 H472 C3A C3A C2A
119 C48 C3A
120 H481 C3A
121 H482 C3A
122 C49 C3A C3A C4A
123 H491 C3A C3A C4A
124 H492 C3A C3A C4A
125 C50 C4A C3A
126 H501 C4A C3A
127 H502 C4A C3A
128 C51 C4A C4A C3A
129 H511 C4A C4A C3A
130 H512 C4A C4A C3A
131 C52 C4A
132 H521 C4A
133 H522 C4A
134 H523 C4A
;making R stereoisomer- placing HS
[chiral]
H131 C13 O14 C12 C34
; acyl esters
[trans]
C17 C15 O14 C13
[ out ]
O16 C15 O14 C17
[trans]
C38 C36 O35 C34
[out]
O37 C36 O35 C38
;cis bonds in lipind chains
[ out ]
H241 C24 C23 C25
[ trans ]
H251 C25 C24 C23
[ out ]
C26 C25 C24 H251
;;;making a choline group
[out]
C3 N1 C2 C5
H31 N1 C2 C5
H32 N1 C2 C5
H33 N1 C2 C5
[ chiral ]
C4 N1 C5 C2 C3
H41 N1 C5 C2 C3
H42 N1 C5 C2 C3
H43 N1 C5 C2 C3