3DE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	O15	sing	1.38Å	1.34Å
C14	C10	sing	1.44Å	1.47Å
C14	O1	doub	1.25Å	58.95Å
O15	C16	sing	1.43Å	1.43Å
C16	C17	sing	1.51Å	1.52Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.12Å
C17	H171	sing	1.09Å	1.12Å
C17	H172	sing	1.09Å	1.12Å
C17	H173	sing	1.10Å	1.12Å
C10	C11	sing	1.44Å	1.48Å	Aromatic
C10	C8	doub	1.40Å	1.36Å	Aromatic
C11	N13	doub	1.38Å	1.31Å	Aromatic
C11	C12	sing	1.46Å	1.51Å
N13	N1	sing	1.46Å	1.43Å	Aromatic
N13	H13	sing	1.02Å	1.02Å
C12	H121	sing	1.11Å	1.11Å
C12	H122	sing	1.11Å	1.11Å
C12	H123	sing	1.11Å	1.12Å
C8	C9	sing	1.48Å	1.51Å
C8	N1	sing	1.39Å	1.37Å	Aromatic
C9	H91	sing	1.10Å	1.12Å
C9	H92	sing	1.10Å	1.12Å
C9	H93	sing	1.10Å	1.12Å
N1	C2	sing	1.38Å	1.41Å	Aromatic
C2	C3	doub	1.39Å	1.40Å	Aromatic
C2	C7	sing	1.40Å	1.40Å	Aromatic
C3	C4	sing	1.39Å	1.40Å	Aromatic
C3	H3	sing	1.09Å	1.10Å
C4	C5	doub	1.40Å	1.41Å	Aromatic
C4	H4	sing	1.09Å	1.10Å
C5	C6	sing	1.39Å	1.40Å	Aromatic
C5	H5	sing	1.09Å	1.10Å
C6	C7	doub	1.39Å	1.40Å	Aromatic
C6	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O15	C14	C10	118.3°	112.3°
O15	C14	O1	128.4°	122.5°
C14	O15	C16	120.6°	117.6°
C10	C14	O1	10.3°	125.2°
C14	C10	C11	124.3°	127.7°
C14	C10	C8	127.4°	124.8°
O15	C16	C17	107.9°	109.0°
O15	C16	H161	112.8°	108.8°
O15	C16	H162	112.8°	108.8°
C17	C16	H161	112.8°	110.5°
C17	C16	H162	112.8°	110.5°
C16	C17	H171	112.8°	110.9°
C16	C17	H172	107.9°	110.6°
C16	C17	H173	112.8°	110.6°
H161	C16	H162	97.7°	109.1°
H171	C17	H172	112.8°	108.9°
H171	C17	H173	97.7°	108.8°
H172	C17	H173	112.8°	106.9°
C11	C10	C8	108.2°	107.5°
C10	C11	N13	105.0°	109.9°
C10	C11	C12	128.9°	132.2°
C10	C8	C9	127.3°	130.2°
C10	C8	N1	108.5°	107.4°
N13	C11	C12	125.1°	117.9°
C11	N13	N1	111.1°	105.1°
C11	N13	H13	120.6°	133.2°
C11	C12	H121	105.5°	111.7°
C11	C12	H122	128.9°	112.7°
C11	C12	H123	105.4°	112.6°
N1	N13	H13	128.3°	121.7°
N13	N1	C8	106.7°	110.1°
N13	N1	C2	122.7°	124.1°
H121	C12	H122	105.4°	107.0°
H121	C12	H123	103.8°	107.0°
H122	C12	H123	105.4°	105.4°
C9	C8	N1	124.2°	122.4°
C8	C9	H91	106.0°	111.0°
C8	C9	H92	127.3°	111.9°
C8	C9	H93	105.9°	111.9°
C8	N1	C2	130.4°	125.9°
H91	C9	H92	106.0°	107.8°
H91	C9	H93	103.4°	107.8°
H92	C9	H93	106.0°	106.1°
N1	C2	C3	121.1°	120.0°
N1	C2	C7	118.4°	120.0°
C3	C2	C7	120.4°	120.0°
C2	C3	C4	119.2°	120.0°
C2	C3	H3	120.2°	120.7°
C2	C7	C6	120.3°	120.0°
C2	C7	H7	119.8°	120.7°
C4	C3	H3	120.6°	119.3°
C3	C4	C5	120.5°	120.0°
C3	C4	H4	119.6°	120.0°
C5	C4	H4	119.8°	120.0°
C4	C5	C6	120.0°	120.0°
C4	C5	H5	120.3°	120.0°
C6	C5	H5	119.7°	119.9°
C5	C6	C7	119.5°	120.0°
C5	C6	H6	120.0°	120.0°
C7	C6	H6	120.4°	120.0°
C6	C7	H7	119.9°	119.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O15	C14	C10	O1	170.2°	179.9°
C14	O15	C16	C17	164.3°	180.0°
C14	O15	C16	H161	70.5°	59.4°
C14	O15	C16	H162	39.0°	59.4°
O15	C14	C10	C11	171.9°	0.1°
O15	C14	C10	C8	12.7°	179.9°
C10	C14	O15	C16	175.7°	179.9°
C14	C10	C11	C8	176.2°	180.0°
C14	C10	C11	N13	177.8°	180.0°
C14	C10	C11	C12	8.8°	0.0°
C14	C10	C8	C9	0.8°	0.0°
C14	C10	C8	N1	178.5°	180.0°
O1	C14	O15	C16	177.9°	0.0°
O1	C14	C10	C11	17.9°	180.0°
O1	C14	C10	C8	157.6°	0.0°
O15	C16	C17	H161	125.3°	119.5°
O15	C16	C17	H162	125.3°	119.6°
O15	C16	H161	H162	118.7°	118.6°
O15	C16	C17	H171	54.7°	179.9°
O15	C16	C17	H172	180.0°	59.1°
O15	C16	C17	H173	54.7°	59.1°
C17	C16	H161	H162	118.7°	121.7°
C16	C17	H171	H172	122.5°	121.9°
C16	C17	H171	H173	118.7°	121.9°
C16	C17	H172	H173	125.2°	120.5°
H161	C16	C17	H171	180.0°	60.4°
H161	C16	C17	H172	54.7°	178.7°
H161	C16	C17	H173	70.5°	60.4°
H162	C16	C17	H171	70.5°	60.5°
H162	C16	C17	H172	54.7°	60.4°
H162	C16	C17	H173	180.0°	178.7°
H171	C17	H172	H173	109.5°	117.4°
C10	C11	N13	C12	169.6°	180.0°
C10	C11	N13	N1	7.0°	0.0°
C10	C11	N13	H13	172.9°	180.0°
C10	C11	C12	H121	54.7°	45.5°
C10	C11	C12	H122	180.0°	74.9°
C10	C11	C12	H123	54.7°	166.0°
C11	C10	C8	C9	176.8°	180.0°
C11	C10	C8	N1	2.5°	0.0°
C8	C10	C11	N13	6.0°	0.0°
C8	C10	C11	C12	175.0°	180.0°
C10	C8	N1	N13	1.7°	0.0°
C10	C8	C9	N1	179.2°	180.0°
C10	C8	C9	H91	54.7°	129.4°
C10	C8	C9	H92	180.0°	8.8°
C10	C8	C9	H93	54.7°	110.2°
C10	C8	N1	C2	177.6°	180.0°
C11	N13	N1	H13	180.0°	180.0°
N13	C11	C12	H121	138.3°	134.4°
N13	C11	C12	H122	13.0°	105.1°
N13	C11	C12	H123	112.3°	14.0°
C11	N13	N1	C8	5.8°	0.0°
C11	N13	N1	C2	177.9°	180.0°
C12	C11	N13	N1	176.6°	180.0°
C12	C11	N13	H13	3.4°	0.0°
C11	C12	H121	H122	138.8°	123.7°
C11	C12	H121	H123	110.6°	123.7°
C11	C12	H122	H123	125.3°	123.2°
N13	N1	C8	C9	179.0°	180.0°
N13	N1	C8	C2	175.9°	179.9°
N13	N1	C2	C3	69.7°	90.1°
N13	N1	C2	C7	107.6°	90.0°
H13	N13	N1	C8	174.2°	180.0°
H13	N13	N1	C2	2.2°	0.1°
H121	C12	H122	H123	109.4°	113.6°
C8	C9	H91	H92	137.5°	122.9°
C8	C9	H91	H93	111.2°	122.9°
C8	C9	H92	H93	125.2°	122.4°
C9	C8	N1	C2	3.1°	0.0°
N1	C8	C9	H91	126.1°	50.6°
N1	C8	C9	H92	0.8°	171.2°
N1	C8	C9	H93	124.5°	69.8°
C8	N1	C2	C3	115.0°	90.0°
C8	N1	C2	C7	67.7°	90.0°
H91	C9	H92	H93	109.5°	115.3°
N1	C2	C3	C7	177.2°	180.0°
N1	C2	C3	C4	178.5°	180.0°
N1	C2	C3	H3	1.5°	0.1°
N1	C2	C7	C6	178.6°	180.0°
N1	C2	C7	H7	1.4°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.6°	0.0°
C2	C3	C4	H4	179.4°	180.0°
C3	C2	C7	C6	1.3°	0.0°
C3	C2	C7	H7	178.7°	179.9°
C7	C2	C3	C4	1.2°	0.0°
C7	C2	C3	H3	178.8°	180.0°
C2	C7	C6	C5	0.8°	0.0°
C2	C7	C6	H7	180.0°	179.9°
C2	C7	C6	H6	179.2°	180.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	H5	179.8°	180.0°
H3	C3	C4	C5	179.4°	180.0°
H3	C3	C4	H4	0.6°	0.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	0.2°	0.0°
C4	C5	C6	H6	179.8°	180.0°
H4	C4	C5	C6	179.9°	180.0°
H4	C4	C5	H5	0.2°	0.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	H7	179.2°	179.9°
H5	C5	C6	C7	179.8°	180.0°
H5	C5	C6	H6	0.3°	0.0°
H6	C6	C7	H7	0.8°	0.1°

Definition date:	2004-11-23
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1Y2C