MAT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.51Å
C1	O1	sing	1.43Å	1.40Å
C1	O5	sing	1.43Å	1.41Å
C1	H1	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.52Å
C2	H2	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.53Å
C3	O3	sing	1.43Å	1.41Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.54Å
C4	N4	sing	1.47Å	1.48Å
C4	H4	sing	1.09Å	1.10Å
C5	O5	sing	1.43Å	1.40Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C6	C7	sing	1.53Å	1.54Å
C6	C8	sing	1.53Å	1.53Å
C6	N4	sing	1.47Å	1.48Å
C6	H6	sing	1.09Å	1.10Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C7	H73	sing	1.09Å	1.10Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C8	H83	sing	1.09Å	1.10Å
C9	O3	sing	1.43Å	1.42Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C9	H93	sing	1.09Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å
N4	HN4	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	114.6°	109.5°
C2	C1	O5	109.4°	109.4°
C2	C1	H1	105.8°	109.5°
C1	C2	C3	111.5°	109.1°
C1	C2	H2	108.8°	109.5°
C1	C2	H22	108.8°	109.5°
O1	C1	O5	109.1°	109.4°
O1	C1	H1	106.1°	109.5°
C1	O1	HO1	109.5°	114.0°
O5	C1	H1	111.7°	109.5°
C1	O5	C5	113.8°	114.1°
C3	C2	H2	108.8°	109.5°
C3	C2	H22	108.8°	109.5°
C2	C3	C4	108.5°	109.1°
C2	C3	O3	108.7°	109.5°
C2	C3	H3	109.9°	109.6°
H2	C2	H22	110.1°	109.6°
C4	C3	O3	107.2°	109.5°
C4	C3	H3	111.3°	109.5°
C3	C4	C5	108.8°	109.1°
C3	C4	N4	110.3°	109.6°
C3	C4	H4	111.5°	109.5°
O3	C3	H3	111.1°	109.6°
C3	O3	C9	115.6°	114.0°
C5	C4	N4	115.0°	109.5°
C5	C4	H4	106.4°	109.5°
C4	C5	O5	108.4°	109.4°
C4	C5	H51	109.8°	109.5°
C4	C5	H52	109.8°	109.4°
N4	C4	H4	104.8°	109.6°
C4	N4	C6	121.9°	111.0°
C4	N4	HN4	105.5°	111.0°
O5	C5	H51	109.8°	109.5°
O5	C5	H52	109.8°	109.5°
H51	C5	H52	109.1°	109.5°
C7	C6	C8	108.4°	109.5°
C7	C6	N4	119.7°	109.4°
C7	C6	H6	102.2°	109.5°
C6	C7	H71	109.5°	109.5°
C6	C7	H72	109.4°	109.4°
C6	C7	H73	109.5°	109.5°
C8	C6	N4	106.7°	109.4°
C8	C6	H6	116.3°	109.5°
C6	C8	H81	109.5°	109.5°
C6	C8	H82	109.5°	109.5°
C6	C8	H83	109.5°	109.5°
N4	C6	H6	104.1°	109.5°
C6	N4	HN4	105.5°	111.0°
H71	C7	H72	109.5°	109.5°
H71	C7	H73	109.5°	109.4°
H72	C7	H73	109.5°	109.5°
H81	C8	H82	109.5°	109.5°
H81	C8	H83	109.5°	109.5°
H82	C8	H83	109.4°	109.4°
O3	C9	H91	109.5°	109.5°
O3	C9	H92	109.4°	109.5°
O3	C9	H93	109.5°	109.5°
H91	C9	H92	109.5°	109.4°
H91	C9	H93	109.5°	109.5°
H92	C9	H93	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O5	123.0°	119.9°
C2	C1	O1	H1	116.5°	120.0°
C2	C1	O5	H1	116.9°	120.0°
C1	C2	C3	H2	120.0°	119.9°
C1	C2	C3	H22	120.0°	119.9°
C1	C2	H2	H22	119.2°	120.2°
C1	C2	C3	C4	54.0°	57.0°
C1	C2	C3	O3	170.3°	176.8°
C1	C2	C3	H3	68.0°	62.9°
C2	C1	O5	C5	61.8°	61.1°
C2	C1	O1	HO1	180.0°	179.9°
O1	C1	O5	H1	117.1°	120.0°
O1	C1	C2	C3	67.3°	62.4°
O1	C1	C2	H2	172.7°	177.8°
O1	C1	C2	H22	52.7°	57.5°
O1	C1	O5	C5	64.3°	58.8°
O5	C1	C2	C3	55.5°	57.6°
O5	C1	C2	H2	64.4°	62.3°
O5	C1	C2	H22	175.5°	177.5°
C1	O5	C5	C4	64.3°	61.1°
C1	O5	C5	H51	175.7°	178.9°
C1	O5	C5	H52	55.7°	58.8°
O5	C1	O1	HO1	57.0°	60.1°
H1	C1	C2	C3	176.1°	177.6°
H1	C1	C2	H2	56.1°	57.7°
H1	C1	C2	H22	64.0°	62.5°
H1	C1	O5	C5	178.7°	178.8°
H1	C1	O1	HO1	63.5°	59.9°
C3	C2	H2	H22	119.2°	120.2°
C2	C3	C4	O3	117.2°	119.9°
C2	C3	C4	H3	121.1°	119.9°
C2	C3	O3	H3	121.1°	120.3°
C2	C3	C4	C5	55.4°	57.0°
C2	C3	C4	N4	177.6°	176.9°
C2	C3	C4	H4	61.6°	62.9°
C2	C3	O3	C9	88.5°	90.0°
H2	C2	C3	C4	66.0°	62.9°
H2	C2	C3	O3	50.3°	57.0°
H2	C2	C3	H3	172.0°	177.2°
H22	C2	C3	C4	174.0°	176.9°
H22	C2	C3	O3	69.8°	63.3°
H22	C2	C3	H3	52.0°	57.0°
C4	C3	O3	H3	121.9°	120.1°
C3	C4	C5	N4	124.3°	119.9°
C3	C4	C5	H4	120.2°	119.9°
C3	C4	N4	H4	120.1°	120.2°
C3	C4	C5	O5	59.7°	57.5°
C3	C4	C5	H51	179.8°	177.6°
C3	C4	C5	H52	60.2°	62.4°
C3	C4	N4	C6	170.5°	155.0°
C4	C3	O3	C9	154.4°	150.4°
C3	C4	N4	HN4	50.5°	31.1°
O3	C3	C4	C5	172.6°	176.8°
O3	C3	C4	N4	60.4°	63.2°
O3	C3	C4	H4	55.6°	57.0°
C3	O3	C9	H91	180.0°	180.0°
C3	O3	C9	H92	60.0°	60.0°
C3	O3	C9	H93	60.0°	60.0°
H3	C3	C4	C5	65.7°	63.0°
H3	C3	C4	N4	61.3°	57.0°
H3	C3	C4	H4	177.3°	177.2°
H3	C3	O3	C9	32.5°	30.3°
C5	C4	N4	H4	116.4°	120.2°
C4	C5	O5	H51	120.0°	120.0°
C4	C5	O5	H52	120.0°	119.9°
C4	C5	H51	H52	120.4°	119.9°
C5	C4	N4	C6	66.0°	85.3°
C5	C4	N4	HN4	174.0°	150.7°
N4	C4	C5	O5	176.0°	177.5°
N4	C4	C5	H51	55.9°	62.5°
N4	C4	C5	H52	64.0°	57.5°
C4	N4	C6	C7	2.9°	85.0°
C4	N4	C6	C8	126.3°	155.0°
C4	N4	C6	HN4	120.0°	123.9°
C4	N4	C6	H6	110.2°	35.0°
H4	C4	C5	O5	60.5°	62.3°
H4	C4	C5	H51	59.6°	57.7°
H4	C4	C5	H52	179.5°	177.7°
H4	C4	N4	C6	50.4°	34.9°
H4	C4	N4	HN4	69.6°	89.1°
O5	C5	H51	H52	120.4°	120.1°
C7	C6	C8	N4	130.1°	120.0°
C7	C6	C8	H6	114.4°	120.0°
C7	C6	N4	H6	113.1°	120.0°
C6	C7	H71	H72	120.0°	120.0°
C6	C7	H71	H73	120.0°	120.0°
C6	C7	H72	H73	120.0°	120.0°
C7	C6	C8	H81	180.0°	60.0°
C7	C6	C8	H82	60.0°	180.0°
C7	C6	C8	H83	60.0°	60.0°
C7	C6	N4	HN4	123.0°	38.9°
C8	C6	N4	H6	123.5°	120.0°
C8	C6	C7	H71	180.0°	60.0°
C8	C6	C7	H72	60.0°	60.0°
C8	C6	C7	H73	60.0°	180.0°
C6	C8	H81	H82	120.0°	120.0°
C6	C8	H81	H83	120.0°	120.0°
C6	C8	H82	H83	120.0°	120.0°
C8	C6	N4	HN4	113.7°	81.1°
N4	C6	C7	H71	57.5°	60.0°
N4	C6	C7	H72	177.5°	180.0°
N4	C6	C7	H73	62.5°	60.0°
N4	C6	C8	H81	49.9°	60.0°
N4	C6	C8	H82	70.1°	60.0°
N4	C6	C8	H83	169.9°	180.0°
H6	C6	C7	H71	56.6°	180.0°
H6	C6	C7	H72	63.4°	60.0°
H6	C6	C7	H73	176.6°	60.0°
H6	C6	C8	H81	65.6°	180.0°
H6	C6	C8	H82	174.3°	60.0°
H6	C6	C8	H83	54.4°	60.0°
H6	C6	N4	HN4	9.8°	158.9°
H71	C7	H72	H73	120.0°	120.0°
H81	C8	H82	H83	120.0°	120.0°
O3	C9	H91	H92	120.0°	120.0°
O3	C9	H91	H93	120.0°	120.0°
O3	C9	H92	H93	120.0°	120.1°
H91	C9	H92	H93	120.0°	120.0°

Definition date:	1999-07-08
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	1PIK