ALP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.20Å
C1	O2	sing	1.34Å	1.41Å
C1	C2	sing	1.51Å	1.54Å
O2	HO2	sing	0.97Å	0.95Å
C2	C21	sing	1.53Å	1.54Å
C2	C3	sing	1.53Å	1.53Å
C2	H2	sing	1.09Å	1.11Å
C21	O22	sing	1.43Å	1.41Å
C21	H211	sing	1.09Å	1.11Å
C21	H212	sing	1.09Å	1.12Å
O22	H22	sing	0.97Å	0.95Å
C3	S4	sing	1.85Å	1.83Å
C3	N7	sing	1.49Å	1.46Å
C3	H3	sing	1.09Å	1.11Å
S4	C5	sing	1.84Å	1.82Å
C5	C51	sing	1.53Å	1.55Å
C5	C52	sing	1.53Å	1.56Å
C5	C6	sing	1.54Å	1.55Å
C51	H511	sing	1.09Å	1.12Å
C51	H512	sing	1.09Å	1.11Å
C51	H513	sing	1.09Å	1.11Å
C52	H521	sing	1.09Å	1.12Å
C52	H522	sing	1.09Å	1.12Å
C52	H523	sing	1.09Å	1.11Å
C6	C8	sing	1.51Å	1.53Å
C6	N7	sing	1.47Å	1.45Å
C6	H6	sing	1.09Å	1.11Å
C8	O81	doub	1.21Å	1.25Å
C8	O82	sing	1.34Å	1.26Å
O82	HO8	sing	0.97Å	0.95Å
N7	HN7	sing	1.01Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O2	123.7°	120.1°
O1	C1	C2	124.0°	119.9°
O2	C1	C2	112.4°	120.0°
C1	O2	HO2	123.7°	120.0°
C1	C2	C21	109.0°	109.5°
C1	C2	C3	108.9°	109.5°
C1	C2	H2	110.2°	109.4°
C21	C2	C3	109.6°	109.5°
C21	C2	H2	109.5°	109.5°
C2	C21	O22	108.0°	109.5°
C2	C21	H211	112.7°	109.5°
C2	C21	H212	112.7°	109.5°
C3	C2	H2	109.7°	109.5°
C2	C3	S4	110.7°	111.4°
C2	C3	N7	112.5°	111.5°
C2	C3	H3	105.5°	111.2°
O22	C21	H211	112.7°	109.5°
O22	C21	H212	112.7°	109.5°
C21	O22	H22	108.0°	106.7°
H211	C21	H212	97.7°	109.5°
S4	C3	N7	106.2°	99.5°
S4	C3	H3	111.9°	111.4°
C3	S4	C5	93.5°	97.2°
N7	C3	H3	110.1°	111.4°
C3	N7	C6	111.0°	112.4°
C3	N7	HN7	111.7°	106.7°
S4	C5	C51	108.6°	111.0°
S4	C5	C52	108.5°	111.0°
S4	C5	C6	104.1°	101.7°
C51	C5	C52	109.1°	110.9°
C51	C5	C6	113.0°	111.0°
C5	C51	H511	108.5°	109.4°
C5	C51	H512	112.5°	109.5°
C5	C51	H513	112.5°	109.4°
C52	C5	C6	113.3°	111.0°
C5	C52	H521	108.4°	109.5°
C5	C52	H522	112.6°	109.5°
C5	C52	H523	112.6°	109.5°
C5	C6	C8	112.3°	108.4°
C5	C6	N7	105.7°	113.9°
C5	C6	H6	111.1°	108.7°
H511	C51	H512	112.6°	109.5°
H511	C51	H513	112.6°	109.4°
H512	C51	H513	98.0°	109.5°
H521	C52	H522	112.5°	109.4°
H521	C52	H523	112.6°	109.5°
H522	C52	H523	97.9°	109.5°
C8	C6	N7	112.1°	108.6°
C8	C6	H6	104.5°	108.5°
C6	C8	O81	119.1°	120.0°
C6	C8	O82	119.7°	120.0°
N7	C6	H6	111.3°	108.6°
C6	N7	HN7	111.7°	106.7°
O81	C8	O82	121.2°	120.0°
C8	O82	HO8	119.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O2	C2	179.7°	180.0°
O1	C1	O2	HO2	180.0°	0.0°
O1	C1	C2	C21	126.6°	120.1°
O1	C1	C2	C3	113.9°	0.0°
O1	C1	C2	H2	6.4°	120.0°
O2	C1	C2	C21	53.0°	59.9°
O2	C1	C2	C3	66.4°	180.0°
O2	C1	C2	H2	173.3°	60.0°
C2	C1	O2	HO2	0.4°	180.0°
C1	C2	C21	C3	119.0°	120.1°
C1	C2	C21	H2	120.6°	119.9°
C1	C2	C3	H2	120.6°	120.0°
C1	C2	C21	O22	43.9°	60.0°
C1	C2	C21	H211	169.1°	179.9°
C1	C2	C21	H212	81.4°	60.0°
C1	C2	C3	S4	168.5°	178.5°
C1	C2	C3	N7	49.9°	68.4°
C1	C2	C3	H3	70.2°	56.6°
C21	C2	C3	H2	120.3°	120.0°
C2	C21	O22	H211	125.2°	120.0°
C2	C21	O22	H212	125.2°	120.0°
C2	C21	H211	H212	118.7°	120.0°
C2	C21	O22	H22	180.0°	180.0°
C21	C2	C3	S4	72.4°	61.4°
C21	C2	C3	N7	169.0°	171.6°
C21	C2	C3	H3	48.9°	63.4°
C3	C2	C21	O22	162.9°	180.0°
C3	C2	C21	H211	71.8°	60.0°
C3	C2	C21	H212	37.6°	60.1°
C2	C3	S4	N7	122.4°	117.6°
C2	C3	S4	H3	117.4°	124.8°
C2	C3	N7	H3	117.4°	124.9°
C2	C3	S4	C5	116.9°	149.8°
C2	C3	N7	C6	89.4°	158.0°
C2	C3	N7	HN7	145.2°	85.3°
H2	C2	C21	O22	76.8°	60.0°
H2	C2	C21	H211	48.5°	60.0°
H2	C2	C21	H212	158.0°	179.9°
H2	C2	C3	S4	47.9°	58.6°
H2	C2	C3	N7	70.7°	51.6°
H2	C2	C3	H3	169.2°	176.6°
O22	C21	H211	H212	118.7°	120.0°
H211	C21	O22	H22	54.8°	60.0°
H212	C21	O22	H22	54.7°	60.0°
S4	C3	N7	H3	121.4°	117.5°
C3	S4	C5	C51	140.1°	102.0°
C3	S4	C5	C52	101.4°	134.3°
C3	S4	C5	C6	19.4°	16.2°
S4	C3	N7	C6	31.8°	40.4°
S4	C3	N7	HN7	93.5°	157.0°
N7	C3	S4	C5	5.5°	32.1°
C3	N7	C6	C5	47.8°	32.3°
C3	N7	C6	C8	170.4°	88.6°
C3	N7	C6	HN7	125.3°	116.6°
C3	N7	C6	H6	72.9°	153.6°
H3	C3	S4	C5	125.6°	85.5°
H3	C3	N7	C6	153.2°	77.1°
H3	C3	N7	HN7	27.9°	39.5°
S4	C5	C51	C52	118.0°	123.8°
S4	C5	C51	C6	115.0°	112.4°
S4	C5	C52	C6	115.0°	112.3°
S4	C5	C51	H511	180.0°	64.5°
S4	C5	C51	H512	54.8°	175.5°
S4	C5	C51	H513	54.7°	55.4°
S4	C5	C52	H521	179.9°	64.5°
S4	C5	C52	H522	54.8°	55.5°
S4	C5	C52	H523	54.8°	175.5°
S4	C5	C6	C8	162.4°	115.5°
S4	C5	C6	N7	40.0°	5.5°
S4	C5	C6	H6	80.9°	126.7°
C51	C5	C52	C6	126.9°	123.8°
C5	C51	H511	H512	125.2°	120.1°
C5	C51	H511	H513	125.2°	119.9°
C5	C51	H512	H513	118.4°	120.0°
C51	C5	C52	H521	61.9°	59.4°
C51	C5	C52	H522	172.9°	179.3°
C51	C5	C52	H523	63.4°	60.7°
C51	C5	C6	C8	79.9°	2.7°
C51	C5	C6	N7	157.6°	123.7°
C51	C5	C6	H6	36.8°	115.1°
C52	C5	C51	H511	62.0°	59.4°
C52	C5	C51	H512	63.3°	60.7°
C52	C5	C51	H513	172.8°	179.2°
C5	C52	H521	H522	125.2°	120.0°
C5	C52	H521	H523	125.3°	120.0°
C5	C52	H522	H523	118.5°	120.0°
C52	C5	C6	C8	44.8°	126.4°
C52	C5	C6	N7	77.6°	112.6°
C52	C5	C6	H6	161.5°	8.6°
C6	C5	C51	H511	65.0°	176.9°
C6	C5	C51	H512	169.8°	63.1°
C6	C5	C51	H513	60.2°	57.0°
C6	C5	C52	H521	64.9°	176.8°
C6	C5	C52	H522	60.3°	56.9°
C6	C5	C52	H523	169.8°	63.1°
C5	C6	C8	N7	118.8°	124.2°
C5	C6	C8	H6	120.5°	117.9°
C5	C6	N7	H6	120.7°	121.2°
C5	C6	C8	O81	125.4°	95.6°
C5	C6	C8	O82	54.4°	84.3°
C5	C6	N7	HN7	77.6°	149.0°
H511	C51	H512	H513	118.5°	120.0°
H521	C52	H522	H523	118.5°	120.0°
C8	C6	N7	H6	116.7°	117.8°
C6	C8	O81	O82	179.8°	179.9°
C6	C8	O82	HO8	180.0°	180.0°
C8	C6	N7	HN7	45.1°	28.0°
N7	C6	C8	O81	6.6°	28.6°
N7	C6	C8	O82	173.2°	151.5°
H6	C6	C8	O81	114.1°	146.5°
H6	C6	C8	O82	66.1°	33.6°
H6	C6	N7	HN7	161.7°	89.8°
O81	C8	O82	HO8	0.2°	0.1°

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