DAN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.47Å	1.40Å
C1	O1A	doub	1.21Å	1.23Å
C1	O1B	sing	1.35Å	1.24Å
C2	C3	doub	1.32Å	1.40Å
C2	O6	sing	1.34Å	1.38Å
C3	C4	sing	1.51Å	1.52Å
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.53Å	1.54Å
C4	O4	sing	1.43Å	1.42Å
C4	H4	sing	1.09Å	1.12Å
C5	C6	sing	1.53Å	1.54Å
C5	N5	sing	1.46Å	1.45Å
C5	H5	sing	1.09Å	1.11Å
C6	C7	sing	1.53Å	1.51Å
C6	O6	sing	1.42Å	1.43Å
C6	H6	sing	1.09Å	1.12Å
C7	C8	sing	1.53Å	1.55Å
C7	O7	sing	1.43Å	1.42Å
C7	H7	sing	1.09Å	1.11Å
C8	C9	sing	1.53Å	1.56Å
C8	O8	sing	1.43Å	1.45Å
C8	H8	sing	1.09Å	1.12Å
C9	O9	sing	1.43Å	1.42Å
C9	H91	sing	1.09Å	1.12Å
C9	H92	sing	1.09Å	1.11Å
C10	C11	sing	1.51Å	1.53Å
C10	N5	sing	1.35Å	1.33Å
C10	O10	doub	1.21Å	1.24Å
C11	H111	sing	1.09Å	1.11Å
C11	H112	sing	1.09Å	1.12Å
C11	H113	sing	1.09Å	1.12Å
N5	HN5	sing	0.97Å	1.02Å
O1B	HO1B	sing	0.97Å	0.95Å
O4	HO4	sing	0.97Å	0.95Å
O7	HO7	sing	0.97Å	0.95Å
O8	HO8	sing	0.97Å	0.95Å
O9	HO9	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1A	124.2°	120.0°
C2	C1	O1B	118.9°	120.0°
C1	C2	C3	119.3°	116.7°
C1	C2	O6	119.1°	116.8°
O1A	C1	O1B	116.8°	120.0°
C1	O1B	HO1B	118.9°	120.0°
C3	C2	O6	120.3°	126.5°
C2	C3	C4	120.6°	122.3°
C2	C3	H3	115.6°	118.9°
C2	O6	C6	120.7°	110.2°
C4	C3	H3	123.9°	118.8°
C3	C4	C5	110.0°	108.1°
C3	C4	O4	113.4°	109.8°
C3	C4	H4	105.8°	109.7°
C5	C4	O4	107.8°	109.8°
C5	C4	H4	111.7°	109.7°
C4	C5	C6	107.6°	107.5°
C4	C5	N5	107.2°	109.9°
C4	C5	H5	113.8°	109.8°
O4	C4	H4	108.1°	109.8°
C4	O4	HO4	113.4°	106.8°
C6	C5	N5	114.2°	109.9°
C6	C5	H5	106.8°	109.9°
C5	C6	C7	112.8°	109.6°
C5	C6	O6	108.7°	109.3°
C5	C6	H6	106.8°	109.4°
N5	C5	H5	107.3°	109.8°
C5	N5	C10	122.9°	120.0°
C5	N5	HN5	123.1°	120.0°
C7	C6	O6	106.3°	109.5°
C7	C6	H6	109.2°	109.4°
C6	C7	C8	108.2°	109.5°
C6	C7	O7	106.6°	109.4°
C6	C7	H7	113.1°	109.5°
O6	C6	H6	113.2°	109.6°
C8	C7	O7	112.5°	109.4°
C8	C7	H7	107.4°	109.6°
C7	C8	C9	109.7°	109.5°
C7	C8	O8	109.1°	109.4°
C7	C8	H8	110.1°	109.5°
O7	C7	H7	109.0°	109.5°
C7	O7	HO7	106.6°	106.8°
C9	C8	O8	111.0°	109.4°
C9	C8	H8	108.2°	109.5°
C8	C9	O9	110.7°	109.5°
C8	C9	H91	111.8°	109.4°
C8	C9	H92	111.8°	109.6°
O8	C8	H8	108.7°	109.4°
C8	O8	HO8	109.2°	106.8°
O9	C9	H91	111.8°	109.4°
O9	C9	H92	111.8°	109.5°
C9	O9	HO9	110.7°	106.9°
H91	C9	H92	98.7°	109.4°
C11	C10	N5	116.6°	120.0°
C11	C10	O10	121.8°	120.0°
C10	C11	H111	116.7°	109.5°
C10	C11	H112	109.6°	109.4°
C10	C11	H113	109.6°	109.5°
N5	C10	O10	121.4°	120.0°
C10	N5	HN5	114.0°	120.0°
H111	C11	H112	109.6°	109.4°
H111	C11	H113	109.7°	109.5°
H112	C11	H113	100.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1A	O1B	177.7°	180.0°
C1	C2	C3	O6	166.8°	179.9°
C1	C2	C3	C4	167.0°	179.2°
C1	C2	C3	H3	12.9°	0.7°
C1	C2	O6	C6	155.3°	156.2°
C2	C1	O1B	HO1B	179.9°	180.0°
O1A	C1	C2	C3	23.4°	0.1°
O1A	C1	C2	O6	169.6°	180.0°
O1A	C1	O1B	HO1B	2.1°	0.0°
O1B	C1	C2	C3	154.2°	179.9°
O1B	C1	C2	O6	12.7°	0.0°
C2	C3	C4	H3	179.9°	179.9°
C2	C3	C4	C5	22.1°	12.0°
C2	C3	C4	O4	142.9°	131.7°
C2	C3	C4	H4	98.7°	107.6°
C3	C2	O6	C6	11.4°	23.9°
O6	C2	C3	C4	0.3°	0.9°
O6	C2	C3	H3	179.7°	179.2°
C2	O6	C6	C5	43.7°	56.9°
C2	O6	C6	C7	165.4°	177.0°
C2	O6	C6	H6	74.7°	63.0°
C3	C4	C5	O4	124.2°	119.7°
C3	C4	C5	H4	117.2°	119.6°
C3	C4	O4	H4	117.0°	120.7°
C3	C4	C5	C6	52.4°	42.6°
C3	C4	C5	N5	175.7°	162.2°
C3	C4	C5	H5	65.8°	76.9°
C3	C4	O4	HO4	179.9°	61.4°
H3	C3	C4	C5	158.0°	168.1°
H3	C3	C4	O4	37.1°	48.4°
H3	C3	C4	H4	81.2°	72.3°
C5	C4	O4	H4	120.9°	120.6°
C4	C5	C6	N5	118.9°	119.6°
C4	C5	C6	H5	122.6°	119.5°
C4	C5	N5	H5	122.7°	120.9°
C4	C5	C6	C7	178.8°	171.4°
C4	C5	C6	O6	63.6°	68.6°
C4	C5	C6	H6	58.9°	51.4°
C4	C5	N5	C10	142.8°	90.9°
C4	C5	N5	HN5	37.1°	89.0°
C5	C4	O4	HO4	58.0°	180.0°
O4	C4	C5	C6	176.5°	162.3°
O4	C4	C5	N5	60.2°	78.1°
O4	C4	C5	H5	58.3°	42.8°
H4	C4	C5	C6	64.8°	77.0°
H4	C4	C5	N5	58.5°	42.6°
H4	C4	C5	H5	177.0°	163.5°
H4	C4	O4	HO4	62.9°	59.3°
C6	C5	N5	H5	118.2°	121.0°
C5	C6	C7	O6	119.0°	119.9°
C5	C6	C7	H6	118.6°	120.0°
C5	C6	O6	H6	118.5°	119.8°
C5	C6	C7	C8	177.0°	179.8°
C5	C6	C7	O7	55.8°	59.9°
C5	C6	C7	H7	64.0°	60.1°
C6	C5	N5	C10	98.0°	151.0°
C6	C5	N5	HN5	82.0°	29.1°
N5	C5	C6	C7	59.9°	51.8°
N5	C5	C6	O6	177.5°	171.9°
N5	C5	C6	H6	60.0°	68.2°
C5	N5	C10	C11	172.9°	180.0°
C5	N5	C10	HN5	180.0°	179.9°
C5	N5	C10	O10	12.6°	0.1°
H5	C5	C6	C7	58.5°	69.1°
H5	C5	C6	O6	59.1°	50.9°
H5	C5	C6	H6	178.5°	170.9°
H5	C5	N5	C10	20.2°	30.0°
H5	C5	N5	HN5	159.8°	150.0°
C7	C6	O6	H6	119.9°	120.0°
C6	C7	C8	O7	117.5°	119.9°
C6	C7	C8	H7	122.5°	120.1°
C6	C7	O7	H7	122.5°	120.0°
C6	C7	C8	C9	178.6°	180.0°
C6	C7	C8	O8	59.6°	60.1°
C6	C7	C8	H8	59.7°	59.9°
C6	C7	O7	HO7	180.0°	60.0°
O6	C6	C7	C8	58.0°	59.9°
O6	C6	C7	O7	63.2°	60.0°
O6	C6	C7	H7	177.0°	180.0°
H6	C6	C7	C8	64.4°	60.2°
H6	C6	C7	O7	174.3°	179.9°
H6	C6	C7	H7	54.5°	59.9°
C8	C7	O7	H7	119.1°	120.1°
C7	C8	C9	O8	120.7°	119.9°
C7	C8	C9	H8	120.1°	120.1°
C7	C8	O8	H8	120.1°	120.0°
C7	C8	C9	O9	63.3°	180.0°
C7	C8	C9	H91	171.4°	60.1°
C7	C8	C9	H92	61.9°	59.9°
C8	C7	O7	HO7	61.5°	59.9°
C7	C8	O8	HO8	180.0°	60.0°
O7	C7	C8	C9	61.1°	60.1°
O7	C7	C8	O8	177.1°	180.0°
O7	C7	C8	H8	57.9°	60.0°
H7	C7	C8	C9	58.9°	59.9°
H7	C7	C8	O8	62.9°	60.0°
H7	C7	C8	H8	177.9°	180.0°
H7	C7	O7	HO7	57.5°	180.0°
C9	C8	O8	H8	118.9°	120.0°
C8	C9	O9	H91	125.2°	120.0°
C8	C9	O9	H92	125.3°	120.2°
C8	C9	H91	H92	117.7°	120.1°
C9	C8	O8	HO8	59.0°	60.0°
C8	C9	O9	HO9	180.0°	180.0°
O8	C8	C9	O9	57.3°	60.1°
O8	C8	C9	H91	67.9°	180.0°
O8	C8	C9	H92	177.4°	60.0°
H8	C8	C9	O9	176.6°	59.9°
H8	C8	C9	H91	51.3°	60.1°
H8	C8	C9	H92	58.2°	180.0°
H8	C8	O8	HO8	59.9°	180.0°
O9	C9	H91	H92	117.7°	119.9°
H91	C9	O9	HO9	54.7°	60.1°
H92	C9	O9	HO9	54.8°	59.8°
C11	C10	N5	O10	174.5°	179.9°
C10	C11	H111	H112	125.3°	119.9°
C10	C11	H111	H113	125.3°	120.0°
C10	C11	H112	H113	115.3°	120.0°
C11	C10	N5	HN5	7.1°	0.1°
N5	C10	C11	H111	180.0°	180.0°
N5	C10	C11	H112	54.7°	60.1°
N5	C10	C11	H113	54.7°	59.9°
O10	C10	C11	H111	5.5°	0.1°
O10	C10	C11	H112	130.8°	120.0°
O10	C10	C11	H113	119.8°	120.0°
O10	C10	N5	HN5	167.4°	180.0°
H111	C11	H112	H113	115.4°	120.0°

Definition date:	1999-07-08
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	2SIM