AL5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	S1	sing	1.76Å	1.73Å
C3	C4	doub	1.36Å	1.38Å	Aromatic
C3	S2	sing	1.78Å	1.73Å	Aromatic
C9	C10	sing	1.51Å	1.51Å
C9	N8	sing	1.46Å	1.46Å
C9	H91	sing	1.09Å	1.12Å
C9	H92	sing	1.09Å	1.11Å
C10	C11	doub	1.38Å	1.41Å	Aromatic
C10	C15	sing	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	doub	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	sing	1.38Å	1.39Å	Aromatic
C13	C16	sing	1.51Å	1.54Å
C14	C15	doub	1.38Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	H15	sing	1.08Å	1.10Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.11Å
C16	H163	sing	1.09Å	1.11Å
O2A	S1	doub	1.42Å	1.44Å
O1A	S1	doub	1.42Å	1.42Å
N21	S1	sing	1.66Å	1.58Å
N21	HNL1	sing	0.97Å	1.02Å
N21	HNL2	sing	0.97Å	1.02Å
C4	C5	sing	1.38Å	1.38Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	doub	1.36Å	1.38Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	S2	sing	1.78Å	1.71Å	Aromatic
C6	S7	sing	1.76Å	1.73Å
S7	O3B	doub	1.42Å	1.43Å
S7	O4B	doub	1.42Å	1.43Å
S7	N8	sing	1.66Å	1.49Å
N8	HN8	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C3	C4	122.7°	129.0°
S1	C3	S2	122.5°	129.1°
C3	S1	O2A	103.8°	105.8°
C3	S1	O1A	108.4°	105.8°
C3	S1	N21	104.5°	107.4°
C4	C3	S2	114.7°	102.0°
C3	C4	C5	110.9°	119.0°
C3	C4	H4	124.6°	120.5°
C3	S2	C6	87.6°	98.1°
C10	C9	N8	112.9°	109.5°
C10	C9	H91	111.0°	109.5°
C10	C9	H92	111.0°	109.5°
C9	C10	C11	121.7°	120.0°
C9	C10	C15	118.7°	120.0°
N8	C9	H91	110.9°	109.4°
N8	C9	H92	110.9°	109.4°
C9	N8	S7	113.8°	120.1°
C9	N8	HN8	110.6°	119.9°
H91	C9	H92	99.4°	109.4°
C11	C10	C15	119.6°	120.0°
C10	C11	C12	119.8°	120.0°
C10	C11	H11	120.5°	120.0°
C10	C15	C14	120.5°	120.0°
C10	C15	H15	119.8°	120.0°
C12	C11	H11	119.7°	120.0°
C11	C12	C13	120.1°	119.9°
C11	C12	H12	119.6°	120.0°
C13	C12	H12	120.2°	120.0°
C12	C13	C14	119.8°	120.0°
C12	C13	C16	121.4°	120.0°
C14	C13	C16	118.8°	120.0°
C13	C14	C15	120.1°	120.0°
C13	C14	H14	119.9°	120.1°
C13	C16	H161	121.4°	109.5°
C13	C16	H162	107.9°	109.5°
C13	C16	H163	107.9°	109.5°
C15	C14	H14	119.9°	119.9°
C14	C15	H15	119.7°	120.0°
H161	C16	H162	107.9°	109.5°
H161	C16	H163	108.0°	109.5°
H162	C16	H163	101.9°	109.5°
O2A	S1	O1A	110.6°	125.4°
O2A	S1	N21	114.9°	105.7°
O1A	S1	N21	113.8°	105.8°
S1	N21	HNL1	104.5°	120.0°
S1	N21	HNL2	114.1°	120.0°
HNL1	N21	HNL2	114.1°	120.0°
C5	C4	H4	124.4°	120.5°
C4	C5	C6	111.6°	119.0°
C4	C5	H5	123.9°	120.5°
C6	C5	H5	124.4°	120.5°
C5	C6	S2	115.0°	102.0°
C5	C6	S7	129.8°	129.0°
S2	C6	S7	115.1°	129.0°
C6	S7	O3B	109.2°	105.8°
C6	S7	O4B	106.0°	105.8°
C6	S7	N8	111.3°	107.3°
O3B	S7	O4B	103.5°	125.4°
O3B	S7	N8	113.9°	105.8°
O4B	S7	N8	112.5°	105.8°
S7	N8	HN8	110.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C3	C4	S2	177.2°	179.9°
C3	S1	O2A	O1A	116.1°	123.2°
C3	S1	O2A	N21	113.4°	113.7°
C3	S1	O1A	N21	115.8°	113.7°
C3	S1	N21	HNL1	180.0°	180.0°
C3	S1	N21	HNL2	54.7°	0.1°
S1	C3	C4	C5	177.0°	179.7°
S1	C3	C4	H4	3.0°	0.1°
S1	C3	S2	C6	176.8°	179.9°
C4	C3	S1	O2A	167.5°	157.4°
C4	C3	S1	O1A	74.9°	22.5°
C4	C3	S1	N21	46.8°	90.1°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.4°
C3	C4	C5	H5	179.9°	180.0°
C4	C3	S2	C6	0.4°	0.1°
S2	C3	S1	O2A	15.5°	22.5°
S2	C3	S1	O1A	102.1°	157.3°
S2	C3	S1	N21	136.2°	90.0°
S2	C3	C4	C5	0.2°	0.2°
S2	C3	C4	H4	179.8°	180.0°
C3	S2	C6	C5	0.4°	0.2°
C3	S2	C6	S7	177.1°	179.9°
C10	C9	N8	H91	125.3°	120.0°
C10	C9	N8	H92	125.3°	120.1°
C10	C9	H91	H92	116.8°	120.1°
C9	C10	C11	C15	180.0°	180.0°
C9	C10	C11	C12	179.8°	180.0°
C9	C10	C11	H11	0.2°	0.0°
C9	C10	C15	C14	180.0°	179.8°
C9	C10	C15	H15	0.0°	0.0°
C10	C9	N8	S7	113.4°	180.0°
C10	C9	N8	HN8	121.3°	0.0°
N8	C9	H91	H92	116.8°	119.9°
N8	C9	C10	C11	38.3°	90.0°
N8	C9	C10	C15	141.7°	90.0°
C9	N8	S7	C6	66.4°	60.0°
C9	N8	S7	O3B	169.7°	172.6°
C9	N8	S7	O4B	52.3°	52.6°
C9	N8	S7	HN8	125.3°	180.0°
H91	C9	C10	C11	86.9°	150.0°
H91	C9	C10	C15	93.1°	30.0°
H91	C9	N8	S7	121.3°	59.9°
H91	C9	N8	HN8	4.0°	120.0°
H92	C9	C10	C11	163.6°	30.0°
H92	C9	C10	C15	16.4°	150.0°
H92	C9	N8	S7	11.9°	59.9°
H92	C9	N8	HN8	113.4°	120.1°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.2°	0.0°
C10	C11	C12	H12	179.8°	180.0°
C11	C10	C15	C14	0.0°	0.2°
C11	C10	C15	H15	180.0°	180.0°
C15	C10	C11	C12	0.1°	0.0°
C15	C10	C11	H11	179.8°	180.0°
C10	C15	C14	C13	0.1°	0.5°
C10	C15	C14	H15	180.0°	179.8°
C10	C15	C14	H14	179.8°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.2°	0.3°
C11	C12	C13	C16	178.9°	180.0°
H11	C11	C12	C13	179.7°	180.0°
H11	C11	C12	H12	0.2°	0.0°
C12	C13	C14	C16	179.1°	179.7°
C12	C13	C14	C15	0.0°	0.5°
C12	C13	C14	H14	179.9°	179.9°
C12	C13	C16	H161	179.9°	90.0°
C12	C13	C16	H162	54.7°	150.0°
C12	C13	C16	H163	54.7°	30.0°
H12	C12	C13	C14	179.9°	179.7°
H12	C12	C13	C16	1.0°	0.0°
C13	C14	C15	H14	180.0°	179.6°
C13	C14	C15	H15	179.9°	179.7°
C14	C13	C16	H161	0.8°	90.2°
C14	C13	C16	H162	124.4°	29.7°
C14	C13	C16	H163	126.2°	149.7°
C16	C13	C14	C15	179.2°	179.8°
C16	C13	C14	H14	0.8°	0.2°
C13	C16	H161	H162	125.2°	120.0°
C13	C16	H161	H163	125.3°	120.0°
C13	C16	H162	H163	113.5°	120.0°
H14	C14	C15	H15	0.1°	0.2°
H161	C16	H162	H163	113.6°	120.0°
O2A	S1	O1A	N21	131.0°	123.1°
O2A	S1	N21	HNL1	67.0°	67.4°
O2A	S1	N21	HNL2	167.8°	112.6°
O1A	S1	N21	HNL1	61.9°	67.3°
O1A	S1	N21	HNL2	63.3°	112.6°
S1	N21	HNL1	HNL2	125.2°	179.9°
C4	C5	C6	H5	180.0°	179.6°
C4	C5	C6	S2	0.4°	0.4°
C4	C5	C6	S7	176.7°	179.8°
H4	C4	C5	C6	179.9°	179.7°
H4	C4	C5	H5	0.1°	0.2°
C5	C6	S2	S7	177.5°	179.8°
C5	C6	S7	O3B	133.2°	22.8°
C5	C6	S7	O4B	115.9°	157.6°
C5	C6	S7	N8	6.6°	89.8°
H5	C5	C6	S2	179.6°	179.9°
H5	C5	C6	S7	3.3°	0.2°
S2	C6	S7	O3B	49.7°	157.4°
S2	C6	S7	O4B	61.2°	22.6°
S2	C6	S7	N8	176.3°	90.0°
C6	S7	O3B	O4B	112.6°	123.2°
C6	S7	O3B	N8	125.0°	113.7°
C6	S7	O4B	N8	121.8°	113.7°
C6	S7	N8	HN8	58.9°	120.1°
O3B	S7	O4B	N8	123.4°	123.1°
O3B	S7	N8	HN8	65.0°	7.5°
O4B	S7	N8	HN8	177.6°	127.4°

Definition date:	1999-07-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1BN1