NA4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	doub	1.40Å	1.38Å	Aromatic
C7	C6	sing	1.40Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C9	sing	1.39Å	1.37Å	Aromatic
C8	C11	sing	1.48Å	1.50Å	Aromatic
C9	N2	doub	1.32Å	1.34Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
N2	C10	sing	1.32Å	1.35Å	Aromatic
C10	C6	doub	1.40Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C6	C5	sing	1.48Å	1.45Å
C5	O4	doub	1.22Å	1.25Å
C5	N1	sing	1.35Å	1.33Å
N1	C3	sing	1.47Å	1.46Å
N1	HN1	sing	0.97Å	1.02Å
C3	C2	sing	1.53Å	1.52Å
C3	C4	sing	1.51Å	1.53Å
C3	H3	sing	1.09Å	1.12Å
C2	C1	sing	1.51Å	1.49Å
C2	H21	sing	1.09Å	1.11Å
C2	H22	sing	1.09Å	1.11Å
C4	O3	doub	1.21Å	1.22Å
C4	H4	sing	1.08Å	1.10Å
C1	O2	doub	1.21Å	1.24Å
C1	O1	sing	1.34Å	1.24Å
O1	HO1	sing	0.97Å	0.95Å
C15	C16	doub	1.38Å	1.40Å	Aromatic
C15	C14	sing	1.40Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C11	sing	1.40Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C11	C12	doub	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.40Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C17	sing	1.48Å	1.42Å
C17	O5	sing	1.35Å	1.25Å
C17	O6	doub	1.22Å	1.26Å
O5	HO5	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C6	119.0°	118.2°
C8	C7	H7	120.0°	120.9°
C7	C8	C9	119.2°	119.1°
C7	C8	C11	121.6°	120.5°
C6	C7	H7	121.0°	120.9°
C7	C6	C10	117.8°	119.0°
C7	C6	C5	121.0°	120.5°
C9	C8	C11	118.6°	120.5°
C8	C9	N2	123.3°	120.9°
C8	C9	H9	119.8°	119.5°
C8	C11	C16	119.1°	119.9°
C8	C11	C12	121.0°	120.0°
N2	C9	H9	116.9°	119.6°
C9	N2	C10	117.8°	122.0°
N2	C10	C6	122.9°	120.9°
N2	C10	H10	116.8°	119.6°
C6	C10	H10	120.2°	119.6°
C10	C6	C5	121.1°	120.5°
C6	C5	O4	124.0°	120.0°
C6	C5	N1	112.9°	120.0°
O4	C5	N1	123.1°	120.0°
C5	N1	C3	123.1°	120.0°
C5	N1	HN1	113.6°	119.9°
C3	N1	HN1	123.3°	120.1°
N1	C3	C2	111.1°	109.4°
N1	C3	C4	126.4°	109.5°
N1	C3	H3	94.5°	109.5°
C2	C3	C4	111.9°	109.5°
C2	C3	H3	117.0°	109.5°
C3	C2	C1	112.5°	109.5°
C3	C2	H21	111.1°	109.4°
C3	C2	H22	111.1°	109.5°
C4	C3	H3	93.3°	109.5°
C3	C4	O3	120.4°	120.0°
C3	C4	H4	131.0°	120.0°
C1	C2	H21	111.1°	109.5°
C1	C2	H22	111.1°	109.5°
C2	C1	O2	117.1°	120.0°
C2	C1	O1	118.8°	120.0°
H21	C2	H22	99.3°	109.5°
O3	C4	H4	108.6°	120.0°
O2	C1	O1	124.1°	120.0°
C1	O1	HO1	118.8°	120.0°
C16	C15	C14	120.0°	120.0°
C16	C15	H15	120.5°	120.0°
C15	C16	C11	120.3°	120.0°
C15	C16	H16	120.2°	120.0°
C14	C15	H15	119.6°	120.1°
C15	C14	C13	119.8°	119.9°
C15	C14	C17	119.6°	120.0°
C11	C16	H16	119.5°	120.0°
C16	C11	C12	119.8°	120.1°
C11	C12	C13	120.1°	120.0°
C11	C12	H12	119.4°	120.0°
C13	C12	H12	120.4°	120.0°
C12	C13	C14	120.0°	120.0°
C12	C13	H13	120.2°	120.0°
C14	C13	H13	119.8°	120.0°
C13	C14	C17	120.6°	120.0°
C14	C17	O5	117.5°	120.0°
C14	C17	O6	118.0°	120.0°
O5	C17	O6	124.5°	120.0°
C17	O5	HO5	117.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C6	H7	180.0°	179.5°
C7	C8	C9	C11	171.2°	179.7°
C7	C8	C9	N2	0.2°	0.3°
C7	C8	C9	H9	179.8°	179.7°
C8	C7	C6	C10	0.5°	0.6°
C8	C7	C6	C5	174.8°	179.8°
C7	C8	C11	C16	138.2°	40.0°
C7	C8	C11	C12	45.6°	139.7°
C6	C7	C8	C9	0.3°	0.6°
C6	C7	C8	C11	171.3°	179.7°
C7	C6	C10	N2	0.6°	0.3°
C7	C6	C10	C5	175.3°	179.7°
C7	C6	C10	H10	179.4°	179.7°
C7	C6	C5	O4	3.0°	0.3°
C7	C6	C5	N1	175.9°	179.7°
H7	C7	C8	C9	179.7°	179.9°
H7	C7	C8	C11	8.7°	0.3°
H7	C7	C6	C10	179.5°	180.0°
H7	C7	C6	C5	5.2°	0.3°
C8	C9	N2	H9	180.0°	179.9°
C8	C9	N2	C10	0.2°	0.0°
C9	C8	C11	C16	32.8°	140.4°
C9	C8	C11	C12	143.4°	40.0°
C11	C8	C9	N2	171.4°	180.0°
C11	C8	C9	H9	8.6°	0.1°
C8	C11	C16	C15	176.0°	179.7°
C8	C11	C16	C12	176.2°	179.7°
C8	C11	C16	H16	4.1°	0.3°
C8	C11	C12	C13	175.8°	180.0°
C8	C11	C12	H12	4.1°	0.1°
C9	N2	C10	C6	0.4°	0.0°
C9	N2	C10	H10	179.6°	180.0°
H9	C9	N2	C10	179.8°	180.0°
N2	C10	C6	H10	180.0°	180.0°
N2	C10	C6	C5	174.7°	179.9°
C10	C6	C5	O4	172.1°	180.0°
C10	C6	C5	N1	8.9°	0.1°
H10	C10	C6	C5	5.3°	0.0°
C6	C5	O4	N1	178.8°	180.0°
C6	C5	N1	C3	176.9°	180.0°
C6	C5	N1	HN1	3.1°	0.0°
O4	C5	N1	C3	4.2°	0.0°
O4	C5	N1	HN1	175.8°	180.0°
C5	N1	C3	HN1	180.0°	180.0°
C5	N1	C3	C2	140.3°	155.0°
C5	N1	C3	C4	78.3°	85.0°
C5	N1	C3	H3	19.1°	35.0°
N1	C3	C2	C4	147.3°	120.0°
N1	C3	C2	H3	106.9°	120.0°
N1	C3	C4	H3	98.0°	120.0°
N1	C3	C2	C1	54.7°	65.0°
N1	C3	C2	H21	180.0°	175.0°
N1	C3	C2	H22	70.6°	55.0°
N1	C3	C4	O3	106.4°	0.0°
N1	C3	C4	H4	73.6°	180.0°
HN1	N1	C3	C2	39.7°	25.0°
HN1	N1	C3	C4	101.7°	95.0°
HN1	N1	C3	H3	160.9°	145.0°
C2	C3	C4	H3	120.8°	120.0°
C3	C2	C1	H21	125.2°	120.0°
C3	C2	C1	H22	125.2°	120.1°
C3	C2	H21	H22	117.0°	120.0°
C2	C3	C4	O3	112.4°	119.9°
C2	C3	C4	H4	67.6°	60.0°
C3	C2	C1	O2	163.3°	0.0°
C3	C2	C1	O1	17.3°	179.9°
C4	C3	C2	C1	158.0°	175.0°
C4	C3	C2	H21	32.8°	55.0°
C4	C3	C2	H22	76.7°	65.0°
C3	C4	O3	H4	180.0°	180.0°
H3	C3	C2	C1	52.2°	55.0°
H3	C3	C2	H21	73.1°	65.0°
H3	C3	C2	H22	177.4°	175.0°
H3	C3	C4	O3	8.4°	120.0°
H3	C3	C4	H4	171.6°	60.0°
C1	C2	H21	H22	117.0°	120.0°
C2	C1	O2	O1	179.3°	179.9°
C2	C1	O1	HO1	180.0°	180.0°
H21	C2	C1	O2	71.4°	120.0°
H21	C2	C1	O1	107.9°	60.0°
H22	C2	C1	O2	38.1°	120.1°
H22	C2	C1	O1	142.6°	60.0°
O2	C1	O1	HO1	0.7°	0.1°
C16	C15	C14	H15	180.0°	179.6°
C15	C16	C11	H16	180.0°	179.4°
C15	C16	C11	C12	0.3°	0.6°
C16	C15	C14	C13	0.6°	0.3°
C16	C15	C14	C17	178.8°	179.7°
C14	C15	C16	C11	0.4°	0.6°
C14	C15	C16	H16	179.6°	180.0°
C15	C14	C13	C12	0.6°	0.0°
C15	C14	C13	C17	179.4°	179.9°
C15	C14	C13	H13	179.4°	179.9°
C15	C14	C17	O5	177.8°	0.1°
C15	C14	C17	O6	1.8°	179.9°
H15	C15	C16	C11	179.6°	179.8°
H15	C15	C16	H16	0.5°	0.3°
H15	C15	C14	C13	179.4°	180.0°
H15	C15	C14	C17	1.3°	0.1°
C16	C11	C12	C13	0.3°	0.3°
C16	C11	C12	H12	179.7°	179.8°
H16	C16	C11	C12	179.7°	180.0°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.5°	0.0°
C11	C12	C13	H13	179.5°	180.0°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C17	178.7°	180.0°
H12	C12	C13	C14	179.5°	179.9°
H12	C12	C13	H13	0.5°	0.0°
C13	C14	C17	O5	1.6°	180.0°
C13	C14	C17	O6	178.8°	0.0°
H13	C13	C14	C17	1.3°	0.0°
C14	C17	O5	O6	179.6°	180.0°
C14	C17	O5	HO5	180.0°	180.0°
O6	C17	O5	HO5	0.4°	0.0°

Definition date:	2003-11-19
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB