BD4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O23	C20	doub	1.21Å	1.23Å
C20	N21	sing	1.34Å	1.33Å
C20	C12	sing	1.48Å	1.39Å
N21	C22	sing	1.35Å	1.33Å
N21	H21	sing	0.97Å	1.00Å
C22	O24	doub	1.21Å	1.23Å
C22	C13	sing	1.48Å	1.39Å
C13	C12	doub	1.41Å	1.39Å	Aromatic
C13	C9	sing	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.39Å	Aromatic
C11	C15	sing	1.51Å	1.53Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C15	H153	sing	1.09Å	1.10Å
C10	C8	sing	1.39Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C8	C9	doub	1.41Å	1.39Å	Aromatic
C8	N7	sing	1.38Å	1.33Å	Aromatic
C9	C5	sing	1.47Å	1.38Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C5	C4	doub	1.40Å	1.39Å	Aromatic
C6	C1	doub	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C1	C14	sing	1.51Å	1.53Å
C1	C2	sing	1.39Å	1.39Å	Aromatic
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C14	H143	sing	1.09Å	1.10Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	sing	1.39Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	N7	sing	1.38Å	1.34Å	Aromatic
N7	C16	sing	1.46Å	1.47Å
C16	C17	sing	1.53Å	1.53Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	C18	sing	1.53Å	1.53Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C18	N19	sing	1.47Å	1.47Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
N19	H191	sing	1.01Å	1.00Å
N19	H192	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O23	C20	N21	127.3°	125.7°
O23	C20	C12	126.6°	125.7°
N21	C20	C12	106.1°	108.6°
C20	N21	C22	113.9°	111.0°
C20	N21	H21	123.0°	124.5°
C20	C12	C13	106.4°	105.9°
C20	C12	C11	133.8°	134.2°
C22	N21	H21	123.1°	124.5°
N21	C22	O24	126.6°	125.7°
N21	C22	C13	104.5°	108.6°
O24	C22	C13	128.9°	125.7°
C22	C13	C12	109.1°	105.9°
C22	C13	C9	130.6°	134.4°
C12	C13	C9	120.3°	119.7°
C13	C12	C11	119.9°	119.9°
C13	C9	C8	119.7°	119.8°
C13	C9	C5	131.9°	133.8°
C12	C11	C15	120.3°	119.8°
C12	C11	C10	120.1°	120.4°
C15	C11	C10	119.6°	119.8°
C11	C15	H151	109.5°	109.5°
C11	C15	H152	109.5°	109.4°
C11	C15	H153	109.5°	109.4°
C11	C10	C8	119.7°	120.6°
C11	C10	H10	120.1°	119.7°
H151	C15	H152	109.5°	109.5°
H151	C15	H153	109.4°	109.5°
H152	C15	H153	109.5°	109.5°
C8	C10	H10	120.1°	119.7°
C10	C8	C9	120.3°	119.6°
C10	C8	N7	136.2°	132.1°
C9	C8	N7	103.5°	108.3°
C8	C9	C5	108.3°	106.4°
C8	N7	C4	116.3°	110.4°
C8	N7	C16	122.0°	124.8°
C9	C5	C6	129.9°	133.5°
C9	C5	C4	108.7°	106.5°
C6	C5	C4	121.4°	120.0°
C5	C6	C1	118.1°	119.8°
C5	C6	H6	121.0°	120.1°
C5	C4	C3	120.4°	119.3°
C5	C4	N7	103.2°	108.4°
C1	C6	H6	120.9°	120.1°
C6	C1	C14	120.1°	119.9°
C6	C1	C2	120.6°	120.3°
C14	C1	C2	119.2°	119.9°
C1	C14	H141	109.4°	109.5°
C1	C14	H142	109.5°	109.5°
C1	C14	H143	109.5°	109.5°
C1	C2	C3	120.9°	120.6°
C1	C2	H2	119.5°	119.7°
H141	C14	H142	109.5°	109.5°
H141	C14	H143	109.4°	109.4°
H142	C14	H143	109.5°	109.5°
C3	C2	H2	119.5°	119.7°
C2	C3	C4	118.5°	120.1°
C2	C3	H3	120.7°	120.0°
C4	C3	H3	120.7°	119.9°
C3	C4	N7	136.4°	132.3°
C4	N7	C16	121.6°	124.8°
N7	C16	C17	112.0°	109.5°
N7	C16	H161	108.1°	109.5°
N7	C16	H162	108.6°	109.5°
C17	C16	H161	108.1°	109.4°
C17	C16	H162	108.7°	109.4°
C16	C17	C18	112.7°	109.5°
C16	C17	H171	107.7°	109.5°
C16	C17	H172	108.4°	109.5°
H161	C16	H162	111.5°	109.5°
C18	C17	H171	107.7°	109.4°
C18	C17	H172	108.4°	109.5°
C17	C18	N19	109.2°	109.5°
C17	C18	H181	109.6°	109.5°
C17	C18	H182	109.6°	109.5°
H171	C17	H172	112.0°	109.5°
N19	C18	H181	109.6°	109.4°
N19	C18	H182	109.6°	109.4°
C18	N19	H191	109.5°	106.7°
C18	N19	H192	109.5°	106.6°
H181	C18	H182	109.3°	109.5°
H191	N19	H192	109.4°	106.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O23	C20	N21	C12	177.5°	179.9°
O23	C20	N21	C22	177.2°	180.0°
O23	C20	N21	H21	2.8°	0.1°
O23	C20	C12	C13	176.9°	180.0°
O23	C20	C12	C11	1.8°	0.0°
C20	N21	C22	H21	180.0°	179.9°
C20	N21	C22	O24	178.6°	180.0°
C20	N21	C22	C13	0.1°	0.0°
N21	C20	C12	C13	0.7°	0.0°
N21	C20	C12	C11	179.3°	179.9°
C12	C20	N21	C22	0.3°	0.0°
C12	C20	N21	H21	179.7°	179.9°
C20	C12	C13	C22	0.8°	0.0°
C20	C12	C13	C11	178.9°	180.0°
C20	C12	C13	C9	178.0°	180.0°
C20	C12	C11	C15	1.7°	0.0°
C20	C12	C11	C10	178.1°	180.0°
N21	C22	O24	C13	178.5°	180.0°
N21	C22	C13	C12	0.5°	0.0°
N21	C22	C13	C9	178.1°	179.9°
H21	N21	C22	O24	1.4°	0.0°
H21	N21	C22	C13	179.9°	179.9°
O24	C22	C13	C12	178.2°	180.0°
O24	C22	C13	C9	3.2°	0.1°
C22	C13	C12	C9	178.8°	180.0°
C22	C13	C12	C11	179.6°	180.0°
C22	C13	C9	C8	179.0°	180.0°
C22	C13	C9	C5	2.1°	0.1°
C13	C12	C11	C15	179.8°	179.9°
C13	C12	C11	C10	0.4°	0.0°
C12	C13	C9	C8	0.5°	0.0°
C12	C13	C9	C5	176.4°	180.0°
C9	C13	C12	C11	0.8°	0.0°
C13	C9	C8	C10	0.3°	0.1°
C13	C9	C8	C5	177.6°	179.9°
C13	C9	C8	N7	177.7°	180.0°
C13	C9	C5	C6	1.4°	0.4°
C13	C9	C5	C4	177.1°	180.0°
C12	C11	C15	C10	179.9°	179.9°
C12	C11	C15	H151	118.0°	89.9°
C12	C11	C15	H152	2.0°	30.0°
C12	C11	C15	H153	122.0°	150.0°
C12	C11	C10	C8	0.4°	0.0°
C12	C11	C10	H10	179.6°	180.0°
C11	C15	H151	H152	120.0°	119.9°
C11	C15	H151	H153	120.0°	120.0°
C11	C15	H152	H153	120.0°	119.9°
C15	C11	C10	C8	179.5°	180.0°
C15	C11	C10	H10	0.5°	0.1°
C10	C11	C15	H151	62.2°	90.0°
C10	C11	C15	H152	177.8°	150.0°
C10	C11	C15	H153	57.8°	30.1°
C11	C10	C8	H10	180.0°	179.9°
C11	C10	C8	C9	0.7°	0.1°
C11	C10	C8	N7	176.5°	180.0°
H151	C15	H152	H153	120.0°	120.1°
C10	C8	C9	N7	178.0°	180.0°
C10	C8	C9	C5	177.8°	180.0°
C10	C8	N7	C4	177.1°	180.0°
C10	C8	N7	C16	3.3°	0.0°
H10	C10	C8	C9	179.3°	180.0°
H10	C10	C8	N7	3.5°	0.0°
C8	C9	C5	C6	178.6°	179.7°
C8	C9	C5	C4	0.1°	0.0°
C9	C8	N7	C4	0.4°	0.0°
C9	C8	N7	C16	179.2°	180.0°
N7	C8	C9	C5	0.2°	0.0°
C8	N7	C4	C5	0.5°	0.0°
C8	N7	C4	C3	177.9°	180.0°
C8	N7	C4	C16	179.6°	180.0°
C8	N7	C16	C17	108.6°	90.0°
C8	N7	C16	H161	132.5°	30.0°
C8	N7	C16	H162	11.4°	150.0°
C9	C5	C6	C4	178.3°	179.6°
C9	C5	C6	C1	178.1°	179.9°
C9	C5	C6	H6	1.9°	0.0°
C9	C5	C4	C3	178.4°	179.9°
C9	C5	C4	N7	0.3°	0.0°
C5	C6	C1	H6	180.0°	179.9°
C5	C6	C1	C14	179.8°	179.8°
C5	C6	C1	C2	0.1°	0.5°
C6	C5	C4	C3	0.2°	0.3°
C6	C5	C4	N7	179.0°	179.7°
C4	C5	C6	C1	0.2°	0.5°
C4	C5	C6	H6	179.8°	179.6°
C5	C4	C3	C2	0.0°	0.0°
C5	C4	C3	N7	178.2°	180.0°
C5	C4	C3	H3	180.0°	180.0°
C5	C4	N7	C16	179.2°	180.0°
C6	C1	C14	C2	179.8°	179.8°
C6	C1	C14	H141	64.5°	90.3°
C6	C1	C14	H142	175.5°	29.8°
C6	C1	C14	H143	55.5°	149.8°
C6	C1	C2	C3	0.3°	0.2°
C6	C1	C2	H2	179.7°	179.8°
H6	C6	C1	C14	0.2°	0.1°
H6	C6	C1	C2	180.0°	179.6°
C1	C14	H141	H142	120.0°	120.0°
C1	C14	H141	H143	120.0°	120.0°
C1	C14	H142	H143	120.1°	120.0°
C14	C1	C2	C3	179.6°	180.0°
C14	C1	C2	H2	0.5°	0.0°
C2	C1	C14	H141	115.3°	90.0°
C2	C1	C14	H142	4.6°	150.0°
C2	C1	C14	H143	124.7°	30.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.0°
C1	C2	C3	H3	179.7°	180.0°
H141	C14	H142	H143	120.0°	119.9°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	N7	178.2°	180.0°
H2	C2	C3	C4	179.7°	180.0°
H2	C2	C3	H3	0.3°	0.0°
C3	C4	N7	C16	2.4°	0.0°
H3	C3	C4	N7	1.8°	0.0°
C4	N7	C16	C17	71.8°	90.0°
C4	N7	C16	H161	47.1°	150.1°
C4	N7	C16	H162	168.2°	30.0°
N7	C16	C17	H161	118.9°	120.0°
N7	C16	C17	H162	120.0°	120.0°
N7	C16	H161	H162	119.3°	120.0°
N7	C16	C17	C18	65.2°	180.0°
N7	C16	C17	H171	53.4°	60.0°
N7	C16	C17	H172	174.7°	60.0°
C17	C16	H161	H162	119.3°	120.0°
C16	C17	C18	H171	118.6°	120.0°
C16	C17	C18	H172	120.0°	120.0°
C16	C17	H171	H172	119.1°	120.0°
C16	C17	C18	N19	175.8°	180.0°
C16	C17	C18	H181	55.8°	60.0°
C16	C17	C18	H182	64.1°	60.0°
H161	C16	C17	C18	175.9°	60.0°
H161	C16	C17	H171	65.5°	180.0°
H161	C16	C17	H172	55.8°	60.0°
H162	C16	C17	C18	54.8°	60.0°
H162	C16	C17	H171	173.4°	60.0°
H162	C16	C17	H172	65.3°	180.0°
C18	C17	H171	H172	119.1°	120.0°
C17	C18	N19	H181	120.1°	120.0°
C17	C18	N19	H182	120.0°	120.0°
C17	C18	H181	H182	120.1°	120.1°
C17	C18	N19	H191	155.7°	180.0°
C17	C18	N19	H192	35.7°	66.2°
H171	C17	C18	N19	65.6°	60.0°
H171	C17	C18	H181	174.3°	179.9°
H171	C17	C18	H182	54.4°	60.0°
H172	C17	C18	N19	55.8°	60.0°
H172	C17	C18	H181	64.3°	60.0°
H172	C17	C18	H182	175.8°	180.0°
N19	C18	H181	H182	120.1°	119.9°
C18	N19	H191	H192	120.0°	113.7°
H181	C18	N19	H191	84.2°	60.0°
H181	C18	N19	H192	155.8°	173.8°
H182	C18	N19	H191	35.7°	60.0°
H182	C18	N19	H192	84.3°	53.8°

Definition date:	2005-01-07
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1WVX