Doodle3D-Slicer/three.js-master/examples/models/molecules/caffeine.pdb
2015-06-12 15:58:26 +02:00

45 lines
3.4 KiB
Plaintext
Executable File

HEADER NONAME 22-Apr-10 NONE 1
TITLE NONE 2
AUTHOR Chemical Structure Services at http://cactus.nci.nih.gov NONE 3
REVDAT 1 22-Apr-10 0 NONE 4
ATOM 1 C 0 -2.561 1.251 -0.000 0.00 0.00 C+0
ATOM 2 C 0 -3.261 -1.161 -0.000 0.00 0.00 C+0
ATOM 3 C 0 1.534 2.629 0.000 0.00 0.00 C+0
ATOM 4 C 0 2.247 -2.176 -0.000 0.00 0.00 C+0
ATOM 5 O 0 -0.438 -2.428 0.000 0.00 0.00 O+0
ATOM 6 O 0 2.994 0.384 0.000 0.00 0.00 O+0
ATOM 7 C 0 -0.016 -1.285 -0.000 0.00 0.00 C+0
ATOM 8 C 0 1.791 0.208 0.000 0.00 0.00 C+0
ATOM 9 C 0 -0.911 -0.194 -0.000 0.00 0.00 C+0
ATOM 10 C 0 -0.403 1.099 -0.000 0.00 0.00 C+0
ATOM 11 N 0 -1.445 1.934 -0.000 0.00 0.00 N+0
ATOM 12 N 0 0.971 1.277 -0.000 0.00 0.00 N+0
ATOM 13 N 0 1.312 -1.048 -0.000 0.00 0.00 N+0
ATOM 14 N 0 -2.286 -0.068 0.000 0.00 0.00 N+0
ATOM 15 H 0 -3.552 1.680 0.004 0.00 0.00 H+0
ATOM 16 H 0 -3.503 -1.433 1.028 0.00 0.00 H+0
ATOM 17 H 0 -4.168 -0.840 -0.514 0.00 0.00 H+0
ATOM 18 H 0 -2.839 -2.025 -0.514 0.00 0.00 H+0
ATOM 19 H 0 1.673 2.965 1.028 0.00 0.00 H+0
ATOM 20 H 0 2.495 2.623 -0.514 0.00 0.00 H+0
ATOM 21 H 0 0.851 3.307 -0.514 0.00 0.00 H+0
ATOM 22 H 0 2.478 -2.456 -1.028 0.00 0.00 H+0
ATOM 23 H 0 3.164 -1.888 0.513 0.00 0.00 H+0
ATOM 24 H 0 1.793 -3.024 0.514 0.00 0.00 H+0
CONECT 1 14 11 15 0 NONE 29
CONECT 2 14 16 17 18 NONE 30
CONECT 3 12 19 20 21 NONE 31
CONECT 4 13 22 23 24 NONE 32
CONECT 5 7 0 0 0 NONE 33
CONECT 6 8 0 0 0 NONE 34
CONECT 7 9 13 5 0 NONE 35
CONECT 8 12 6 13 0 NONE 36
CONECT 9 10 7 14 0 NONE 37
CONECT 10 9 12 11 0 NONE 38
CONECT 11 10 1 0 0 NONE 39
CONECT 12 10 8 3 0 NONE 40
CONECT 13 7 4 8 0 NONE 41
CONECT 14 9 1 2 0 NONE 42
END NONE 43