3AG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.52Å
C1	HC11	sing	1.09Å	1.11Å
C1	HC12	sing	1.09Å	1.12Å
C1	HC13	sing	1.09Å	1.12Å
C2	C3	sing	1.51Å	1.51Å
C2	C4	doub	1.31Å	1.35Å
C3	HC31	sing	1.09Å	1.12Å
C3	HC32	sing	1.09Å	1.12Å
C3	HC33	sing	1.09Å	1.12Å
C4	C5	sing	1.51Å	1.51Å
C4	HC4	sing	1.08Å	1.10Å
O1	P1	doub	1.54Å	1.59Å
C5	C6	sing	1.53Å	1.54Å
C5	HC51	sing	1.09Å	1.12Å
C5	HC52	sing	1.09Å	1.11Å
C6	N1	sing	1.47Å	1.48Å
C6	HC61	sing	1.09Å	1.11Å
C6	HC62	sing	1.09Å	1.11Å
N1	C7	sing	1.47Å	1.49Å
N1	C9	sing	1.47Å	1.48Å
C7	C8	sing	1.53Å	1.55Å
C7	HC71	sing	1.09Å	1.11Å
C7	HC72	sing	1.09Å	1.11Å
C8	O2	sing	1.43Å	1.43Å
C8	HC81	sing	1.09Å	1.11Å
C8	HC82	sing	1.09Å	1.12Å
C9	HC91	sing	1.09Å	1.11Å
C9	HC92	sing	1.09Å	1.11Å
C9	HC93	sing	1.09Å	1.12Å
O2	P1	sing	1.61Å	1.61Å
P1	O3	sing	1.61Å	1.61Å
P1	O4	sing	1.54Å	1.60Å
O3	P2	sing	1.61Å	1.61Å
P2	O5	doub	1.57Å	1.59Å
P2	O6	sing	1.57Å	1.60Å
P2	O7	sing	1.57Å	1.60Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	HC11	114.4°	109.5°
C2	C1	HC12	110.4°	109.5°
C2	C1	HC13	110.4°	109.5°
C1	C2	C3	114.4°	120.0°
C1	C2	C4	125.1°	120.0°
HC11	C1	HC12	110.4°	109.4°
HC11	C1	HC13	110.5°	109.5°
HC12	C1	HC13	99.8°	109.5°
C3	C2	C4	120.5°	120.0°
C2	C3	HC31	114.4°	109.4°
C2	C3	HC32	110.4°	109.4°
C2	C3	HC33	110.5°	109.5°
C2	C4	C5	126.6°	120.0°
C2	C4	HC4	110.5°	120.0°
HC31	C3	HC32	110.4°	109.5°
HC31	C3	HC33	110.4°	109.5°
HC32	C3	HC33	99.8°	109.5°
C5	C4	HC4	122.9°	120.0°
C4	C5	C6	112.0°	109.5°
C4	C5	HC51	111.3°	109.4°
C4	C5	HC52	111.2°	109.5°
O1	P1	O2	108.8°	109.5°
O1	P1	O3	110.2°	109.5°
O1	P1	O4	111.2°	109.5°
C6	C5	HC51	111.3°	109.4°
C6	C5	HC52	111.3°	109.5°
C5	C6	N1	117.4°	109.5°
C5	C6	HC61	109.3°	109.5°
C5	C6	HC62	109.3°	109.5°
HC51	C5	HC52	99.1°	109.5°
N1	C6	HC61	109.4°	109.5°
N1	C6	HC62	109.3°	109.5°
C6	N1	C7	109.8°	106.7°
C6	N1	C9	111.2°	106.7°
HC61	C6	HC62	100.8°	109.5°
C7	N1	C9	110.9°	106.7°
N1	C7	C8	118.3°	109.5°
N1	C7	HC71	109.0°	109.5°
N1	C7	HC72	109.0°	109.4°
N1	C9	HC91	111.2°	109.5°
N1	C9	HC92	111.6°	109.5°
N1	C9	HC93	111.6°	109.5°
C8	C7	HC71	109.1°	109.5°
C8	C7	HC72	109.1°	109.5°
C7	C8	O2	109.9°	109.5°
C7	C8	HC81	112.0°	109.5°
C7	C8	HC82	112.0°	109.5°
HC71	C7	HC72	101.0°	109.5°
O2	C8	HC81	112.1°	109.5°
O2	C8	HC82	112.0°	109.5°
C8	O2	P1	120.8°	106.8°
HC81	C8	HC82	98.4°	109.4°
HC91	C9	HC92	111.6°	109.4°
HC91	C9	HC93	111.5°	109.4°
HC92	C9	HC93	98.8°	109.5°
O2	P1	O3	107.1°	109.5°
O2	P1	O4	109.3°	109.4°
O3	P1	O4	110.1°	109.4°
P1	O3	P2	117.1°	106.8°
O3	P2	O5	110.1°	109.4°
O3	P2	O6	109.6°	109.5°
O3	P2	O7	107.3°	109.4°
O5	P2	O6	109.6°	109.5°
O5	P2	O7	110.1°	109.5°
O6	P2	O7	110.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	HC11	HC12	125.2°	120.0°
C2	C1	HC11	HC13	125.3°	120.0°
C2	C1	HC12	HC13	116.2°	120.0°
C1	C2	C3	C4	179.9°	180.0°
C1	C2	C3	HC31	180.0°	180.0°
C1	C2	C3	HC32	54.7°	60.1°
C1	C2	C3	HC33	54.7°	60.0°
C1	C2	C4	C5	0.1°	5.9°
C1	C2	C4	HC4	180.0°	174.1°
HC11	C1	HC12	HC13	116.3°	120.0°
HC11	C1	C2	C3	179.9°	95.0°
HC11	C1	C2	C4	0.2°	84.9°
HC12	C1	C2	C3	54.7°	24.9°
HC12	C1	C2	C4	125.4°	155.1°
HC13	C1	C2	C3	54.7°	145.0°
HC13	C1	C2	C4	125.2°	35.1°
C2	C3	HC31	HC32	125.3°	119.9°
C2	C3	HC31	HC33	125.3°	120.0°
C2	C3	HC32	HC33	116.3°	120.0°
C3	C2	C4	C5	180.0°	174.1°
C3	C2	C4	HC4	0.1°	5.9°
C4	C2	C3	HC31	0.1°	0.0°
C4	C2	C3	HC32	125.2°	120.0°
C4	C2	C3	HC33	125.4°	120.0°
C2	C4	C5	HC4	180.0°	180.0°
C2	C4	C5	C6	96.0°	126.1°
C2	C4	C5	HC51	138.7°	114.0°
C2	C4	C5	HC52	29.3°	6.1°
HC31	C3	HC32	HC33	116.2°	120.0°
C4	C5	C6	HC51	125.3°	119.9°
C4	C5	C6	HC52	125.2°	120.0°
C4	C5	HC51	HC52	117.1°	120.0°
C4	C5	C6	N1	47.8°	180.0°
C4	C5	C6	HC61	77.5°	60.0°
C4	C5	C6	HC62	173.0°	60.0°
HC4	C4	C5	C6	84.1°	53.9°
HC4	C4	C5	HC51	41.2°	66.1°
HC4	C4	C5	HC52	150.6°	173.9°
O1	P1	O2	C8	164.3°	65.0°
O1	P1	O2	O3	119.2°	120.0°
O1	P1	O2	O4	121.6°	120.0°
O1	P1	O3	O4	123.0°	120.0°
O1	P1	O3	P2	62.7°	80.0°
C6	C5	HC51	HC52	117.2°	120.0°
C5	C6	N1	HC61	125.2°	120.0°
C5	C6	N1	HC62	125.2°	120.0°
C5	C6	HC61	HC62	115.1°	120.0°
C5	C6	N1	C7	148.0°	170.0°
C5	C6	N1	C9	88.9°	76.3°
HC51	C5	C6	N1	173.0°	60.1°
HC51	C5	C6	HC61	47.8°	180.0°
HC51	C5	C6	HC62	61.7°	60.0°
HC52	C5	C6	N1	77.5°	60.0°
HC52	C5	C6	HC61	157.2°	60.0°
HC52	C5	C6	HC62	47.8°	180.0°
N1	C6	HC61	HC62	115.1°	120.0°
C6	N1	C7	C9	123.3°	113.8°
C6	N1	C7	C8	56.0°	81.8°
C6	N1	C7	HC71	178.7°	158.2°
C6	N1	C7	HC72	69.3°	38.1°
C6	N1	C9	HC91	179.9°	71.0°
C6	N1	C9	HC92	54.7°	49.0°
C6	N1	C9	HC93	54.8°	169.0°
HC61	C6	N1	C7	22.8°	50.0°
HC61	C6	N1	C9	145.9°	163.8°
HC62	C6	N1	C7	86.7°	70.0°
HC62	C6	N1	C9	36.4°	43.8°
N1	C7	C8	HC71	125.3°	120.0°
N1	C7	C8	HC72	125.2°	119.9°
N1	C7	HC71	HC72	114.7°	120.0°
N1	C7	C8	O2	86.7°	63.1°
N1	C7	C8	HC81	148.0°	176.9°
N1	C7	C8	HC82	38.5°	57.0°
C7	N1	C9	HC91	57.6°	175.2°
C7	N1	C9	HC92	67.8°	64.8°
C7	N1	C9	HC93	177.3°	55.2°
C9	N1	C7	C8	67.3°	164.4°
C9	N1	C7	HC71	58.0°	44.4°
C9	N1	C7	HC72	167.4°	75.7°
N1	C9	HC91	HC92	125.3°	120.0°
N1	C9	HC91	HC93	125.2°	120.0°
N1	C9	HC92	HC93	117.5°	120.1°
C8	C7	HC71	HC72	114.8°	120.0°
C7	C8	O2	HC81	125.2°	120.0°
C7	C8	O2	HC82	125.2°	120.0°
C7	C8	HC81	HC82	117.9°	120.0°
C7	C8	O2	P1	78.8°	180.0°
HC71	C7	C8	O2	38.6°	56.9°
HC71	C7	C8	HC81	86.7°	63.1°
HC71	C7	C8	HC82	163.8°	177.0°
HC72	C7	C8	O2	148.0°	177.0°
HC72	C7	C8	HC81	22.8°	57.0°
HC72	C7	C8	HC82	86.7°	63.0°
O2	C8	HC81	HC82	118.0°	120.0°
C8	O2	P1	O3	76.6°	175.0°
C8	O2	P1	O4	42.7°	55.0°
HC81	C8	O2	P1	46.4°	60.0°
HC82	C8	O2	P1	155.9°	60.0°
HC91	C9	HC92	HC93	117.4°	119.9°
O2	P1	O3	O4	118.8°	119.9°
O2	P1	O3	P2	179.1°	160.0°
P1	O3	P2	O5	68.4°	80.0°
P1	O3	P2	O6	52.2°	160.0°
P1	O3	P2	O7	171.7°	39.9°
O4	P1	O3	P2	60.3°	40.0°
O3	P2	O5	O6	120.7°	120.0°
O3	P2	O5	O7	118.1°	119.9°
O3	P2	O6	O7	117.8°	120.0°
O5	P2	O6	O7	121.3°	120.0°

Definition date:	2002-11-06
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1N20