760

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.54Å
C1	C11	sing	1.51Å	1.66Å
C1	H12	sing	1.09Å	1.11Å
C1	H11	sing	1.09Å	1.12Å
C2	C3	sing	1.53Å	1.35Å
C2	H22A	sing	1.09Å	1.12Å
C2	H21A	sing	1.09Å	1.12Å
C3	C4	sing	1.53Å	1.64Å
C3	H32	sing	1.09Å	1.12Å
C3	H31	sing	1.09Å	1.11Å
C4	C12	sing	1.51Å	1.62Å
C4	H42	sing	1.09Å	1.11Å
C4	H41	sing	1.09Å	1.11Å
C5	C12	doub	1.39Å	1.60Å	Aromatic
C5	C13	sing	1.41Å	1.67Å	Aromatic
C5	N15	sing	1.39Å	1.44Å
C6	C7	doub	1.36Å	1.48Å	Aromatic
C6	C13	sing	1.40Å	1.48Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	C8	sing	1.39Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C9	doub	1.36Å	1.42Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C14	sing	1.41Å	1.55Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
N10	C11	doub	1.32Å	1.21Å	Aromatic
N10	C14	sing	1.33Å	1.37Å	Aromatic
C11	C12	sing	1.38Å	1.51Å	Aromatic
C13	C14	doub	1.42Å	1.63Å	Aromatic
N15	C17	sing	1.47Å	1.49Å
N15	H15	sing	1.01Å	1.02Å
C17	C18	sing	1.51Å	1.61Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
C18	C19	doub	1.38Å	1.42Å	Aromatic
C18	C23	sing	1.38Å	1.41Å	Aromatic
C19	C20	sing	1.38Å	1.34Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C20	C21	doub	1.38Å	1.37Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	sing	1.38Å	1.39Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C22	C23	doub	1.38Å	1.41Å	Aromatic
C22	H22	sing	1.08Å	1.10Å
C23	H23	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C11	117.6°	110.6°
C2	C1	H12	109.2°	109.3°
C2	C1	H11	109.2°	109.3°
C1	C2	C3	105.2°	108.4°
C1	C2	H22A	113.8°	109.7°
C1	C2	H21A	113.8°	109.7°
C11	C1	H12	109.3°	109.2°
C11	C1	H11	109.3°	109.2°
C1	C11	N10	114.8°	116.9°
C1	C11	C12	112.3°	122.1°
H12	C1	H11	100.8°	109.2°
C3	C2	H22A	113.8°	109.6°
C3	C2	H21A	113.8°	109.7°
C2	C3	C4	111.3°	108.3°
C2	C3	H32	111.5°	109.7°
C2	C3	H31	111.5°	109.7°
H22A	C2	H21A	96.6°	109.7°
C4	C3	H32	111.5°	109.7°
C4	C3	H31	111.6°	109.7°
C3	C4	C12	119.4°	110.6°
C3	C4	H42	108.6°	109.2°
C3	C4	H41	108.6°	109.2°
H32	C3	H31	98.8°	109.7°
C12	C4	H42	108.7°	109.2°
C12	C4	H41	108.7°	109.2°
C4	C12	C5	108.1°	117.5°
C4	C12	C11	115.7°	122.8°
H42	C4	H41	101.4°	109.3°
C12	C5	C13	84.7°	118.5°
C12	C5	N15	132.5°	120.8°
C5	C12	C11	136.2°	119.7°
C13	C5	N15	113.2°	120.7°
C5	C13	C6	122.7°	121.7°
C5	C13	C14	130.4°	118.6°
C5	N15	C17	123.0°	106.7°
C5	N15	H15	107.4°	106.7°
C7	C6	C13	133.4°	119.6°
C7	C6	H6	113.5°	120.2°
C6	C7	C8	116.9°	120.8°
C6	C7	H7	124.4°	119.6°
C13	C6	H6	113.1°	120.2°
C6	C13	C14	106.7°	119.7°
C8	C7	H7	118.7°	119.6°
C7	C8	C9	120.1°	121.1°
C7	C8	H8	119.0°	119.5°
C9	C8	H8	120.9°	119.5°
C8	C9	C14	124.9°	119.8°
C8	C9	H9	113.0°	120.1°
C14	C9	H9	122.1°	120.1°
C9	C14	N10	117.7°	121.3°
C9	C14	C13	118.0°	119.0°
C11	N10	C14	107.0°	122.6°
N10	C11	C12	132.8°	121.0°
N10	C14	C13	124.3°	119.7°
C17	N15	H15	107.4°	106.7°
N15	C17	C18	126.6°	109.5°
N15	C17	H171	106.2°	109.5°
N15	C17	H172	106.2°	109.4°
C18	C17	H171	106.2°	109.5°
C18	C17	H172	106.2°	109.4°
C17	C18	C19	128.2°	120.0°
C17	C18	C23	111.3°	120.0°
H171	C17	H172	103.3°	109.4°
C19	C18	C23	120.5°	120.0°
C18	C19	C20	120.0°	120.0°
C18	C19	H19	122.6°	120.0°
C18	C23	C22	116.9°	120.0°
C18	C23	H23	121.6°	120.0°
C20	C19	H19	117.3°	120.0°
C19	C20	C21	121.3°	120.0°
C19	C20	H20	118.3°	120.0°
C21	C20	H20	120.4°	119.9°
C20	C21	C22	120.0°	119.9°
C20	C21	H21	119.3°	120.1°
C22	C21	H21	120.7°	120.0°
C21	C22	C23	121.3°	120.1°
C21	C22	H22	118.8°	120.0°
C23	C22	H22	120.0°	120.0°
C22	C23	H23	121.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C11	H12	125.3°	120.4°
C2	C1	C11	H11	125.2°	120.3°
C2	C1	H12	H11	114.9°	119.4°
C1	C2	C3	H22A	125.3°	119.7°
C1	C2	C3	H21A	125.3°	119.8°
C1	C2	H22A	H21A	119.7°	120.5°
C1	C2	C3	C4	64.7°	70.2°
C1	C2	C3	H32	170.1°	49.6°
C1	C2	C3	H31	60.6°	170.1°
C2	C1	C11	N10	152.8°	162.3°
C2	C1	C11	C12	31.3°	17.8°
C11	C1	H12	H11	115.1°	119.4°
C11	C1	C2	C3	68.5°	51.5°
C11	C1	C2	H22A	56.8°	68.2°
C11	C1	C2	H21A	166.2°	171.3°
C1	C11	C12	C4	2.1°	0.3°
C1	C11	C12	C5	175.3°	179.7°
C1	C11	N10	C12	174.9°	179.9°
C1	C11	N10	C14	165.1°	179.7°
H12	C1	C2	C3	56.9°	171.8°
H12	C1	C2	H22A	177.9°	52.1°
H12	C1	C2	H21A	68.4°	68.4°
H12	C1	C11	N10	82.0°	41.9°
H12	C1	C11	C12	94.0°	138.1°
H11	C1	C2	C3	166.2°	68.8°
H11	C1	C2	H22A	68.5°	171.5°
H11	C1	C2	H21A	41.0°	51.0°
H11	C1	C11	N10	27.5°	77.4°
H11	C1	C11	C12	156.5°	102.5°
C3	C2	H22A	H21A	119.7°	120.5°
C2	C3	C4	H32	125.3°	119.7°
C2	C3	C4	H31	125.3°	119.7°
C2	C3	H32	H31	117.4°	120.6°
C2	C3	C4	C12	34.7°	50.9°
C2	C3	C4	H42	90.5°	171.2°
C2	C3	C4	H41	160.0°	69.4°
H22A	C2	C3	C4	60.6°	49.5°
H22A	C2	C3	H32	64.6°	169.3°
H22A	C2	C3	H31	174.1°	70.2°
H21A	C2	C3	C4	170.0°	170.1°
H21A	C2	C3	H32	44.8°	70.2°
H21A	C2	C3	H31	64.7°	50.3°
C4	C3	H32	H31	117.5°	120.6°
C3	C4	C12	H42	125.2°	120.3°
C3	C4	C12	H41	125.3°	120.3°
C3	C4	H42	H41	114.3°	119.4°
C3	C4	C12	C5	176.0°	162.7°
C3	C4	C12	C11	2.1°	17.3°
H32	C3	C4	C12	160.0°	68.8°
H32	C3	C4	H42	34.7°	51.5°
H32	C3	C4	H41	74.7°	170.9°
H31	C3	C4	C12	90.5°	170.7°
H31	C3	C4	H42	144.2°	69.1°
H31	C3	C4	H41	34.8°	50.4°
C12	C4	H42	H41	114.4°	119.5°
C4	C12	C5	C11	177.5°	180.0°
C4	C12	C5	C13	160.9°	179.9°
C4	C12	C5	N15	44.1°	0.1°
C4	C12	C11	N10	172.9°	179.8°
H42	C4	C12	C5	50.8°	42.4°
H42	C4	C12	C11	127.3°	137.6°
H41	C4	C12	C5	58.7°	77.1°
H41	C4	C12	C11	123.2°	102.9°
C12	C5	C13	N15	134.3°	180.0°
C12	C5	C13	C6	166.1°	180.0°
C5	C12	C11	N10	9.7°	0.2°
C12	C5	C13	C14	20.0°	0.0°
C12	C5	N15	C17	39.5°	96.4°
C12	C5	N15	H15	164.7°	149.8°
C5	C13	C6	C7	174.1°	179.9°
C5	C13	C6	C14	175.2°	179.9°
C5	C13	C6	H6	5.9°	0.2°
C5	C13	C14	C9	172.5°	179.9°
C5	C13	C14	N10	10.0°	0.1°
C13	C5	C12	C11	21.6°	0.1°
C13	C5	N15	C17	144.3°	83.6°
C13	C5	N15	H15	90.5°	30.2°
N15	C5	C13	C6	31.8°	0.1°
N15	C5	C12	C11	138.4°	179.9°
N15	C5	C13	C14	154.3°	180.0°
C5	N15	C17	H15	125.2°	113.8°
C5	N15	C17	C18	86.0°	174.8°
C5	N15	C17	H171	148.7°	54.7°
C5	N15	C17	H172	39.2°	65.3°
C7	C6	C13	H6	180.0°	179.9°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	1.6°	0.0°
C6	C7	C8	H8	178.4°	179.9°
C7	C6	C13	C14	1.1°	0.0°
C13	C6	C7	C8	0.8°	0.0°
C13	C6	C7	H7	179.3°	180.0°
C6	C13	C14	C9	2.2°	0.1°
C6	C13	C14	N10	175.3°	180.0°
H6	C6	C7	C8	179.2°	179.9°
H6	C6	C7	H7	0.8°	0.1°
H6	C6	C13	C14	178.9°	179.9°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C14	0.3°	0.0°
C7	C8	C9	H9	179.7°	179.9°
H7	C7	C8	C9	178.5°	180.0°
H7	C7	C8	H8	1.6°	0.1°
C8	C9	C14	H9	180.0°	179.9°
C8	C9	C14	N10	175.9°	180.0°
C8	C9	C14	C13	1.8°	0.1°
H8	C8	C9	C14	179.6°	180.0°
H8	C8	C9	H9	0.4°	0.0°
C9	C14	N10	C11	169.3°	180.0°
C9	C14	N10	C13	177.5°	179.9°
H9	C9	C14	N10	4.1°	0.0°
H9	C9	C14	C13	178.3°	179.9°
C11	N10	C14	C13	8.2°	0.1°
C14	N10	C11	C12	9.8°	0.2°
N15	C17	C18	H171	125.3°	120.1°
N15	C17	C18	H172	125.2°	120.0°
N15	C17	H171	H172	111.5°	120.0°
N15	C17	C18	C19	53.8°	90.0°
N15	C17	C18	C23	128.0°	90.2°
H15	N15	C17	C18	148.7°	71.4°
H15	N15	C17	H171	23.4°	168.5°
H15	N15	C17	H172	86.0°	48.6°
C18	C17	H171	H172	111.5°	120.0°
C17	C18	C19	C23	178.1°	179.8°
C17	C18	C19	C20	177.4°	180.0°
C17	C18	C19	H19	2.6°	0.0°
C17	C18	C23	C22	177.7°	179.8°
C17	C18	C23	H23	2.2°	0.2°
H171	C17	C18	C19	179.1°	30.1°
H171	C17	C18	C23	2.7°	149.7°
H172	C17	C18	C19	71.5°	150.0°
H172	C17	C18	C23	106.8°	29.7°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	C21	0.1°	0.0°
C18	C19	C20	H20	179.9°	180.0°
C19	C18	C23	C22	0.7°	0.4°
C19	C18	C23	H23	179.4°	180.0°
C23	C18	C19	C20	0.7°	0.2°
C23	C18	C19	H19	179.4°	179.7°
C18	C23	C22	C21	0.1°	0.4°
C18	C23	C22	H23	179.9°	179.6°
C18	C23	C22	H22	180.0°	179.7°
C19	C20	C21	H20	179.9°	180.0°
C19	C20	C21	C22	0.9°	0.0°
C19	C20	C21	H21	179.1°	180.0°
H19	C19	C20	C21	179.8°	179.9°
H19	C19	C20	H20	0.1°	0.0°
C20	C21	C22	H21	180.0°	179.9°
C20	C21	C22	C23	0.8°	0.2°
C20	C21	C22	H22	179.2°	179.9°
H20	C20	C21	C22	179.2°	180.0°
H20	C20	C21	H21	0.8°	0.1°
C21	C22	C23	H22	179.9°	179.9°
C21	C22	C23	H23	179.9°	180.0°
H21	C21	C22	C23	179.1°	179.9°
H21	C21	C22	H22	0.8°	0.0°
H22	C22	C23	H23	0.1°	0.1°

Definition date:	1999-12-20
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1DX4