6DE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O14	C13	doub	1.22Å	1.22Å
C13	O15	sing	1.35Å	1.35Å
C13	C12	sing	1.47Å	1.51Å
O15	C16	sing	1.45Å	1.45Å
C16	C17	sing	1.53Å	1.55Å
C16	H161	sing	1.09Å	1.12Å
C16	H162	sing	1.09Å	1.12Å
C17	H171	sing	1.09Å	1.12Å
C17	H172	sing	1.09Å	1.12Å
C17	H173	sing	1.09Å	1.12Å
C12	C18	doub	1.38Å	1.40Å	Aromatic
C12	C10	sing	1.41Å	1.40Å	Aromatic
C18	C19	sing	1.51Å	1.53Å
C18	N1	sing	1.34Å	1.47Å	Aromatic
C19	H191	sing	1.09Å	1.12Å
C19	H192	sing	1.09Å	1.12Å
C19	H193	sing	1.09Å	1.11Å
C10	C11	sing	1.51Å	1.53Å
C10	N9	doub	1.30Å	1.35Å	Aromatic
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
C11	H113	sing	1.09Å	1.12Å
N9	N1	sing	1.40Å	1.49Å	Aromatic
N1	C2	sing	1.40Å	1.36Å	Aromatic
C2	C3	doub	1.39Å	1.38Å	Aromatic
C2	C8	sing	1.39Å	1.40Å	Aromatic
C3	CL4	sing	1.74Å	1.74Å
C3	C5	sing	1.38Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C7	sing	1.38Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	H8	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O14	C13	O15	123.7°	120.0°
O14	C13	C12	118.8°	120.0°
O15	C13	C12	117.5°	120.0°
C13	O15	C16	119.5°	120.1°
C13	C12	C18	125.4°	126.5°
C13	C12	C10	126.6°	126.4°
O15	C16	C17	108.4°	109.5°
O15	C16	H161	112.6°	109.5°
O15	C16	H162	112.6°	109.5°
C17	C16	H161	112.6°	109.5°
C17	C16	H162	112.6°	109.4°
C16	C17	H171	112.6°	109.5°
C16	C17	H172	108.4°	109.5°
C16	C17	H173	112.6°	109.5°
H161	C16	H162	97.8°	109.5°
H171	C17	H172	112.6°	109.4°
H171	C17	H173	97.8°	109.5°
H172	C17	H173	112.6°	109.5°
C18	C12	C10	108.0°	107.1°
C12	C18	C19	128.4°	126.3°
C12	C18	N1	106.1°	107.4°
C12	C10	C11	125.4°	126.0°
C12	C10	N9	114.1°	108.0°
C19	C18	N1	125.5°	126.3°
C18	C19	H191	105.6°	109.4°
C18	C19	H192	128.4°	109.5°
C18	C19	H193	105.6°	109.5°
C18	N1	N9	107.6°	108.5°
C18	N1	C2	128.5°	125.8°
H191	C19	H192	105.6°	109.5°
H191	C19	H193	103.7°	109.5°
H192	C19	H193	105.6°	109.4°
C11	C10	N9	120.5°	126.0°
C10	C11	H111	106.6°	109.4°
C10	C11	H112	125.4°	109.5°
C10	C11	H113	106.6°	109.5°
C10	N9	N1	104.2°	108.9°
H111	C11	H112	106.6°	109.5°
H111	C11	H113	102.9°	109.5°
H112	C11	H113	106.6°	109.5°
N9	N1	C2	123.9°	125.7°
N1	C2	C3	119.1°	120.2°
N1	C2	C8	121.9°	120.1°
C3	C2	C8	119.0°	119.8°
C2	C3	CL4	117.2°	120.0°
C2	C3	C5	121.8°	120.0°
C2	C8	C7	120.0°	120.0°
C2	C8	H8	120.0°	120.0°
CL4	C3	C5	121.0°	120.1°
C3	C5	C6	119.2°	120.0°
C3	C5	H5	120.6°	120.0°
C6	C5	H5	120.2°	119.9°
C5	C6	C7	120.0°	120.2°
C5	C6	H6	119.7°	119.9°
C7	C6	H6	120.3°	120.0°
C6	C7	C8	120.1°	120.1°
C6	C7	H7	119.9°	120.0°
C8	C7	H7	119.9°	120.0°
C7	C8	H8	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O14	C13	O15	C12	179.6°	180.0°
O14	C13	O15	C16	19.6°	0.0°
O14	C13	C12	C18	159.8°	90.2°
O14	C13	C12	C10	20.3°	89.9°
C13	O15	C16	C17	144.6°	180.0°
C13	O15	C16	H161	90.1°	60.0°
C13	O15	C16	H162	19.3°	60.0°
O15	C13	C12	C18	20.6°	89.7°
O15	C13	C12	C10	159.3°	90.1°
C12	C13	O15	C16	160.9°	180.0°
C13	C12	C18	C10	179.9°	179.8°
C13	C12	C18	C19	0.3°	0.2°
C13	C12	C18	N1	179.6°	179.8°
C13	C12	C10	C11	0.1°	0.1°
C13	C12	C10	N9	180.0°	180.0°
O15	C16	C17	H161	125.3°	120.0°
O15	C16	C17	H162	125.3°	120.0°
O15	C16	H161	H162	118.5°	120.0°
O15	C16	C17	H171	54.7°	179.9°
O15	C16	C17	H172	180.0°	60.0°
O15	C16	C17	H173	54.7°	60.0°
C17	C16	H161	H162	118.5°	119.9°
C16	C17	H171	H172	123.0°	120.0°
C16	C17	H171	H173	118.5°	120.0°
C16	C17	H172	H173	125.3°	120.1°
H161	C16	C17	H171	180.0°	59.9°
H161	C16	C17	H172	54.7°	60.0°
H161	C16	C17	H173	70.6°	180.0°
H162	C16	C17	H171	70.6°	60.0°
H162	C16	C17	H172	54.7°	179.9°
H162	C16	C17	H173	180.0°	60.0°
H171	C17	H172	H173	109.5°	120.0°
C12	C18	C19	N1	179.2°	179.5°
C12	C18	C19	H191	54.7°	95.5°
C12	C18	C19	H192	180.0°	24.5°
C12	C18	C19	H193	54.7°	144.5°
C18	C12	C10	C11	180.0°	179.7°
C18	C12	C10	N9	0.1°	0.2°
C12	C18	N1	N9	0.8°	0.5°
C12	C18	N1	C2	179.8°	179.8°
C10	C12	C18	C19	179.9°	180.0°
C10	C12	C18	N1	0.5°	0.4°
C12	C10	C11	N9	179.9°	179.9°
C12	C10	C11	H111	54.7°	90.0°
C12	C10	C11	H112	180.0°	150.1°
C12	C10	C11	H113	54.7°	30.0°
C12	C10	N9	N1	0.4°	0.1°
C18	C19	H191	H192	138.4°	120.0°
C18	C19	H191	H193	110.8°	120.0°
C18	C19	H192	H193	125.3°	120.0°
C19	C18	N1	N9	179.9°	180.0°
C19	C18	N1	C2	0.8°	0.3°
N1	C18	C19	H191	126.1°	85.0°
N1	C18	C19	H192	0.8°	155.0°
N1	C18	C19	H193	124.5°	35.0°
C18	N1	N9	C10	0.7°	0.4°
C18	N1	N9	C2	179.1°	179.7°
C18	N1	C2	C3	87.5°	132.1°
C18	N1	C2	C8	93.3°	47.6°
H191	C19	H192	H193	109.4°	120.0°
C10	C11	H111	H112	136.0°	120.0°
C10	C11	H111	H113	112.0°	119.9°
C10	C11	H112	H113	125.3°	120.0°
C11	C10	N9	N1	179.5°	180.0°
N9	C10	C11	H111	125.2°	89.9°
N9	C10	C11	H112	0.1°	30.0°
N9	C10	C11	H113	125.4°	150.1°
C10	N9	N1	C2	179.8°	179.9°
H111	C11	H112	H113	109.4°	120.0°
N9	N1	C2	C3	91.4°	48.2°
N9	N1	C2	C8	87.8°	132.0°
N1	C2	C3	C8	179.2°	179.8°
N1	C2	C3	CL4	0.6°	0.2°
N1	C2	C3	C5	179.5°	179.7°
N1	C2	C8	C7	179.4°	180.0°
N1	C2	C8	H8	0.5°	0.0°
C2	C3	CL4	C5	180.0°	179.5°
C2	C3	C5	C6	0.2°	0.6°
C2	C3	C5	H5	179.8°	179.8°
C3	C2	C8	C7	0.2°	0.2°
C3	C2	C8	H8	179.7°	179.8°
C8	C2	C3	CL4	179.8°	180.0°
C8	C2	C3	C5	0.3°	0.5°
C2	C8	C7	C6	0.2°	0.1°
C2	C8	C7	H8	180.0°	179.9°
C2	C8	C7	H7	179.8°	180.0°
CL4	C3	C5	C6	179.8°	179.9°
CL4	C3	C5	H5	0.2°	0.3°
C3	C5	C6	H5	180.0°	179.7°
C3	C5	C6	C7	0.1°	0.3°
C3	C5	C6	H6	179.9°	179.8°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.1°	0.0°
C5	C6	C7	H7	179.9°	179.9°
H5	C5	C6	C7	179.9°	180.0°
H5	C5	C6	H6	0.1°	0.1°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	H8	179.8°	180.0°
H6	C6	C7	C8	179.9°	179.9°
H6	C6	C7	H7	0.1°	0.0°
H7	C7	C8	H8	0.2°	0.0°

Definition date:	2004-11-30
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1Y2H