DSD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.24Å
C1	O2	sing	1.34Å	1.23Å
C1	C2	sing	1.51Å	1.53Å
O2	HO2	sing	0.97Å	0.95Å
C2	C3	sing	1.53Å	1.52Å
C2	H21	sing	1.09Å	1.11Å
C2	H22	sing	1.09Å	1.11Å
C3	C4	sing	1.53Å	1.52Å
C3	H31	sing	1.09Å	1.12Å
C3	H32	sing	1.09Å	1.12Å
C4	C5	sing	1.53Å	1.52Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.11Å
C5	C6	sing	1.53Å	1.51Å
C5	H51	sing	1.09Å	1.12Å
C5	H52	sing	1.09Å	1.11Å
C6	C7	sing	1.53Å	1.53Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.11Å
C7	C8	sing	1.53Å	1.55Å
C7	N7	sing	1.46Å	1.46Å
C7	H7	sing	1.09Å	1.12Å
C8	C9	sing	1.53Å	1.53Å
C8	N8	sing	1.47Å	1.46Å
C8	H8	sing	1.09Å	1.12Å
C9	H91	sing	1.09Å	1.12Å
C9	H92	sing	1.09Å	1.11Å
C9	H93	sing	1.09Å	1.11Å
N7	C	sing	1.35Å	1.35Å
N7	HN7	sing	0.97Å	1.02Å
C	O	doub	1.21Å	1.23Å
C	OXT	sing	1.35Å	1.23Å
OXT	HXT	sing	0.97Å	0.95Å
N8	HN81	sing	1.01Å	1.02Å
N8	HN82	sing	1.01Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O2	122.4°	119.9°
O1	C1	C2	120.8°	120.0°
O2	C1	C2	116.8°	120.1°
C1	O2	HO2	122.4°	120.1°
C1	C2	C3	111.9°	109.5°
C1	C2	H21	111.3°	109.5°
C1	C2	H22	111.3°	109.4°
C3	C2	H21	111.3°	109.5°
C3	C2	H22	111.3°	109.4°
C2	C3	C4	114.0°	109.5°
C2	C3	H31	110.5°	109.5°
C2	C3	H32	110.6°	109.4°
H21	C2	H22	99.2°	109.4°
C4	C3	H31	110.6°	109.5°
C4	C3	H32	110.5°	109.4°
C3	C4	C5	108.2°	109.5°
C3	C4	H41	112.7°	109.5°
C3	C4	H42	112.6°	109.4°
H31	C3	H32	99.7°	109.5°
C5	C4	H41	112.6°	109.5°
C5	C4	H42	112.7°	109.4°
C4	C5	C6	110.1°	109.5°
C4	C5	H51	112.0°	109.5°
C4	C5	H52	112.0°	109.4°
H41	C4	H42	97.9°	109.4°
C6	C5	H51	112.0°	109.5°
C6	C5	H52	112.0°	109.5°
C5	C6	C7	117.6°	109.5°
C5	C6	H61	109.3°	109.5°
C5	C6	H62	109.2°	109.4°
H51	C5	H52	98.4°	109.4°
C7	C6	H61	109.2°	109.5°
C7	C6	H62	109.3°	109.5°
C6	C7	C8	111.4°	109.5°
C6	C7	N7	106.9°	109.5°
C6	C7	H7	110.4°	109.5°
H61	C6	H62	100.9°	109.4°
C8	C7	N7	110.9°	109.5°
C8	C7	H7	106.3°	109.4°
C7	C8	C9	111.6°	109.5°
C7	C8	N8	105.6°	109.5°
C7	C8	H8	110.9°	109.4°
N7	C7	H7	110.9°	109.5°
C7	N7	C	122.9°	120.0°
C7	N7	HN7	122.8°	120.0°
C9	C8	N8	110.4°	109.5°
C9	C8	H8	106.3°	109.4°
C8	C9	H91	111.6°	109.5°
C8	C9	H92	111.4°	109.4°
C8	C9	H93	111.4°	109.5°
N8	C8	H8	112.1°	109.5°
C8	N8	HN81	105.7°	106.7°
C8	N8	HN82	113.7°	106.7°
H91	C9	H92	111.4°	109.4°
H91	C9	H93	111.4°	109.6°
H92	C9	H93	99.0°	109.5°
C	N7	HN7	114.3°	120.0°
N7	C	O	121.2°	120.0°
N7	C	OXT	117.7°	120.0°
O	C	OXT	121.0°	120.0°
C	OXT	HXT	117.6°	120.0°
HN81	N8	HN82	113.7°	106.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O2	C2	177.8°	179.9°
O1	C1	O2	HO2	179.9°	0.1°
O1	C1	C2	C3	77.8°	0.1°
O1	C1	C2	H21	157.0°	120.0°
O1	C1	C2	H22	47.4°	120.0°
O2	C1	C2	C3	100.0°	180.0°
O2	C1	C2	H21	25.2°	59.9°
O2	C1	C2	H22	134.8°	60.1°
C2	C1	O2	HO2	2.1°	180.0°
C1	C2	C3	H21	125.2°	120.1°
C1	C2	C3	H22	125.2°	119.9°
C1	C2	H21	H22	117.2°	120.0°
C1	C2	C3	C4	179.7°	180.0°
C1	C2	C3	H31	55.0°	60.0°
C1	C2	C3	H32	54.4°	60.1°
C3	C2	H21	H22	117.2°	119.9°
C2	C3	C4	H31	125.3°	120.1°
C2	C3	C4	H32	125.3°	119.9°
C2	C3	H31	H32	116.4°	120.0°
C2	C3	C4	C5	165.3°	180.0°
C2	C3	C4	H41	40.0°	59.9°
C2	C3	C4	H42	69.5°	60.1°
H21	C2	C3	C4	54.4°	59.9°
H21	C2	C3	H31	179.7°	179.9°
H21	C2	C3	H32	70.8°	60.0°
H22	C2	C3	C4	55.1°	60.1°
H22	C2	C3	H31	70.2°	60.0°
H22	C2	C3	H32	179.6°	179.9°
C4	C3	H31	H32	116.4°	119.9°
C3	C4	C5	H41	125.2°	120.1°
C3	C4	C5	H42	125.2°	119.9°
C3	C4	H41	H42	118.6°	119.9°
C3	C4	C5	C6	177.1°	180.0°
C3	C4	C5	H51	51.8°	59.9°
C3	C4	C5	H52	57.6°	60.0°
H31	C3	C4	C5	69.5°	59.9°
H31	C3	C4	H41	165.3°	179.9°
H31	C3	C4	H42	55.8°	60.0°
H32	C3	C4	C5	40.0°	60.1°
H32	C3	C4	H41	85.2°	60.0°
H32	C3	C4	H42	165.2°	180.0°
C5	C4	H41	H42	118.6°	119.9°
C4	C5	C6	H51	125.3°	120.1°
C4	C5	C6	H52	125.3°	120.0°
C4	C5	H51	H52	117.9°	119.9°
C4	C5	C6	C7	167.4°	180.0°
C4	C5	C6	H61	42.2°	59.9°
C4	C5	C6	H62	67.4°	60.0°
H41	C4	C5	C6	57.7°	59.9°
H41	C4	C5	H51	177.1°	180.0°
H41	C4	C5	H52	67.6°	60.1°
H42	C4	C5	C6	51.9°	60.1°
H42	C4	C5	H51	73.4°	60.1°
H42	C4	C5	H52	177.2°	179.9°
C6	C5	H51	H52	117.9°	120.0°
C5	C6	C7	H61	125.2°	120.1°
C5	C6	C7	H62	125.2°	120.0°
C5	C6	H61	H62	115.0°	119.9°
C5	C6	C7	C8	69.4°	180.0°
C5	C6	C7	N7	169.3°	60.0°
C5	C6	C7	H7	48.5°	60.1°
H51	C5	C6	C7	67.3°	59.9°
H51	C5	C6	H61	167.5°	180.0°
H51	C5	C6	H62	57.9°	60.1°
H52	C5	C6	C7	42.1°	60.0°
H52	C5	C6	H61	83.1°	60.1°
H52	C5	C6	H62	167.3°	180.0°
C7	C6	H61	H62	115.0°	120.0°
C6	C7	C8	N7	119.0°	120.1°
C6	C7	C8	H7	120.3°	120.0°
C6	C7	N7	H7	120.4°	120.0°
C6	C7	C8	C9	62.2°	179.9°
C6	C7	C8	N8	177.8°	59.9°
C6	C7	C8	H8	56.1°	60.1°
C6	C7	N7	C	135.7°	150.0°
C6	C7	N7	HN7	44.3°	30.0°
H61	C6	C7	C8	165.4°	59.9°
H61	C6	C7	N7	44.0°	179.9°
H61	C6	C7	H7	76.7°	60.0°
H62	C6	C7	C8	55.8°	60.0°
H62	C6	C7	N7	65.5°	60.0°
H62	C6	C7	H7	173.7°	179.9°
C8	C7	N7	H7	117.9°	119.9°
C7	C8	C9	N8	117.2°	120.1°
C7	C8	C9	H8	121.1°	119.9°
C7	C8	N8	H8	121.0°	120.0°
C7	C8	C9	H91	180.0°	180.0°
C7	C8	C9	H92	54.8°	60.1°
C7	C8	C9	H93	54.7°	59.9°
C8	C7	N7	C	102.7°	90.0°
C8	C7	N7	HN7	77.3°	90.1°
C7	C8	N8	HN81	180.0°	60.0°
C7	C8	N8	HN82	54.7°	173.8°
N7	C7	C8	C9	56.8°	59.9°
N7	C7	C8	N8	63.2°	180.0°
N7	C7	C8	H8	175.1°	60.0°
C7	N7	C	HN7	180.0°	180.0°
C7	N7	C	O	15.4°	0.0°
C7	N7	C	OXT	167.6°	180.0°
H7	C7	C8	C9	177.5°	60.1°
H7	C7	C8	N8	57.5°	60.1°
H7	C7	C8	H8	64.2°	180.0°
H7	C7	N7	C	15.2°	30.0°
H7	C7	N7	HN7	164.8°	150.0°
C9	C8	N8	H8	118.2°	119.9°
C8	C9	H91	H92	125.2°	119.9°
C8	C9	H91	H93	125.2°	120.1°
C8	C9	H92	H93	117.3°	120.0°
C9	C8	N8	HN81	59.2°	60.1°
C9	C8	N8	HN82	66.1°	53.7°
N8	C8	C9	H91	62.8°	59.9°
N8	C8	C9	H92	62.4°	60.0°
N8	C8	C9	H93	171.9°	180.0°
C8	N8	HN81	HN82	125.3°	113.8°
H8	C8	C9	H91	58.9°	60.1°
H8	C8	C9	H92	175.8°	180.0°
H8	C8	C9	H93	66.3°	60.1°
H8	C8	N8	HN81	59.0°	180.0°
H8	C8	N8	HN82	175.7°	66.2°
H91	C9	H92	H93	117.3°	120.1°
N7	C	O	OXT	176.9°	180.0°
N7	C	OXT	HXT	180.0°	180.0°
HN7	N7	C	O	164.6°	180.0°
HN7	N7	C	OXT	12.4°	0.0°
O	C	OXT	HXT	3.0°	0.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1DAF