AL9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	S1	sing	1.76Å	1.74Å
C3	C4	doub	1.35Å	1.38Å	Aromatic
C3	S2	sing	1.78Å	1.74Å	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	1.40Å	Aromatic
C10	C15	sing	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	doub	1.39Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	sing	1.39Å	1.39Å	Aromatic
C13	O16	sing	1.36Å	1.31Å
C14	C15	doub	1.38Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	H15	sing	1.08Å	1.10Å
O2A	S1	doub	1.42Å	1.42Å
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	1.35Å	1.38Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	S2	sing	1.79Å	1.71Å	Aromatic
C6	S7	sing	1.76Å	1.72Å
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
O16	C17	sing	1.43Å	1.45Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
C17	H173	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C3	C4	122.2°	129.0°
S1	C3	S2	123.8°	129.1°
C3	S1	O2A	103.4°	105.7°
C3	S1	O1A	107.7°	105.8°
C3	S1	N21	106.4°	107.4°
C4	C3	S2	113.9°	102.0°
C3	C4	C5	111.7°	119.0°
C3	C4	H4	124.1°	120.6°
C3	S2	C6	88.2°	98.1°
C10	C9	N8	113.1°	109.5°
C10	C9	H91	110.8°	109.5°
C10	C9	H92	110.9°	109.5°
C9	C10	C11	121.2°	119.9°
C9	C10	C15	118.4°	120.0°
N8	C9	H91	110.9°	109.5°
N8	C9	H92	110.9°	109.4°
C9	N8	S7	113.0°	120.1°
C9	N8	HN8	110.9°	120.0°
H91	C9	H92	99.4°	109.4°
C11	C10	C15	120.4°	120.1°
C10	C11	C12	119.2°	120.1°
C10	C11	H11	120.6°	120.0°
C10	C15	C14	120.1°	120.1°
C10	C15	H15	120.1°	119.9°
C12	C11	H11	120.2°	119.9°
C11	C12	C13	120.8°	119.9°
C11	C12	H12	119.1°	120.0°
C13	C12	H12	120.1°	120.1°
C12	C13	C14	119.0°	119.9°
C12	C13	O16	122.4°	120.0°
C14	C13	O16	118.6°	120.0°
C13	C14	C15	120.6°	119.9°
C13	C14	H14	119.8°	120.0°
C13	O16	C17	114.5°	106.8°
C15	C14	H14	119.6°	120.1°
C14	C15	H15	119.8°	120.0°
O2A	S1	O1A	110.9°	125.4°
O2A	S1	N21	114.8°	105.7°
O1A	S1	N21	112.9°	105.8°
S1	N21	HNL1	106.4°	120.0°
S1	N21	HNL2	113.4°	120.0°
HNL1	N21	HNL2	113.4°	120.0°
C5	C4	H4	124.2°	120.5°
C4	C5	C6	111.7°	119.0°
C4	C5	H5	124.1°	120.5°
C6	C5	H5	124.2°	120.5°
C5	C6	S2	114.6°	102.0°
C5	C6	S7	128.6°	129.0°
S2	C6	S7	116.7°	129.0°
C6	S7	O3B	107.9°	105.8°
C6	S7	O4B	108.5°	105.8°
C6	S7	N8	114.3°	107.3°
O3B	S7	O4B	106.9°	125.4°
O3B	S7	N8	108.0°	105.8°
O4B	S7	N8	111.0°	105.7°
S7	N8	HN8	110.9°	119.9°
O16	C17	H171	114.5°	109.5°
O16	C17	H172	110.4°	109.4°
O16	C17	H173	110.4°	109.5°
H171	C17	H172	110.5°	109.5°
H171	C17	H173	110.4°	109.6°
H172	C17	H173	99.8°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C3	C4	S2	177.3°	180.0°
C3	S1	O2A	O1A	115.2°	123.2°
C3	S1	O2A	N21	115.4°	113.7°
C3	S1	O1A	N21	117.1°	113.8°
C3	S1	N21	HNL1	180.0°	180.0°
C3	S1	N21	HNL2	54.7°	0.1°
S1	C3	C4	C5	176.8°	179.8°
S1	C3	C4	H4	3.3°	0.1°
S1	C3	S2	C6	176.7°	180.0°
C4	C3	S1	O2A	160.7°	157.4°
C4	C3	S1	O1A	81.9°	22.6°
C4	C3	S1	N21	39.4°	90.1°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.2°	0.5°
C3	C4	C5	H5	179.8°	179.9°
C4	C3	S2	C6	0.5°	0.0°
S2	C3	S1	O2A	22.4°	22.6°
S2	C3	S1	O1A	95.1°	157.4°
S2	C3	S1	N21	143.7°	90.0°
S2	C3	C4	C5	0.5°	0.2°
S2	C3	C4	H4	179.5°	179.9°
C3	S2	C6	C5	0.3°	0.3°
C3	S2	C6	S7	178.7°	180.0°
C10	C9	N8	H91	125.2°	120.0°
C10	C9	N8	H92	125.3°	120.1°
C10	C9	H91	H92	116.7°	120.1°
C9	C10	C11	C15	179.4°	179.9°
C9	C10	C11	C12	179.2°	180.0°
C9	C10	C11	H11	0.8°	0.0°
C9	C10	C15	C14	179.2°	179.7°
C9	C10	C15	H15	0.7°	0.0°
C10	C9	N8	S7	122.9°	180.0°
C10	C9	N8	HN8	111.9°	0.0°
N8	C9	H91	H92	116.8°	119.9°
N8	C9	C10	C11	54.7°	90.0°
N8	C9	C10	C15	125.9°	90.0°
C9	N8	S7	C6	57.5°	60.0°
C9	N8	S7	O3B	177.6°	172.6°
C9	N8	S7	O4B	65.5°	52.6°
C9	N8	S7	HN8	125.3°	179.9°
H91	C9	C10	C11	70.6°	149.9°
H91	C9	C10	C15	108.8°	30.0°
H91	C9	N8	S7	111.9°	60.0°
H91	C9	N8	HN8	13.4°	120.0°
H92	C9	C10	C11	180.0°	29.9°
H92	C9	C10	C15	0.6°	150.0°
H92	C9	N8	S7	2.4°	60.0°
H92	C9	N8	HN8	122.8°	120.1°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C10	C11	C12	H12	179.9°	180.0°
C11	C10	C15	C14	0.2°	0.4°
C11	C10	C15	H15	179.9°	180.0°
C15	C10	C11	C12	0.2°	0.0°
C15	C10	C11	H11	179.8°	180.0°
C10	C15	C14	C13	0.0°	0.6°
C10	C15	C14	H15	180.0°	179.7°
C10	C15	C14	H14	180.0°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.3°
C11	C12	C13	O16	179.3°	180.0°
H11	C11	C12	C13	179.9°	180.0°
H11	C11	C12	H12	0.1°	0.0°
C12	C13	C14	O16	179.4°	179.7°
C12	C13	C14	C15	0.1°	0.6°
C12	C13	C14	H14	179.9°	180.0°
C12	C13	O16	C17	0.0°	180.0°
H12	C12	C13	C14	180.0°	179.7°
H12	C12	C13	O16	0.7°	0.0°
C13	C14	C15	H14	180.0°	179.4°
C13	C14	C15	H15	180.0°	179.7°
C14	C13	O16	C17	179.3°	0.2°
O16	C13	C14	C15	179.3°	179.7°
O16	C13	C14	H14	0.7°	0.3°
C13	O16	C17	H171	180.0°	180.0°
C13	O16	C17	H172	54.7°	60.0°
C13	O16	C17	H173	54.7°	59.9°
H14	C14	C15	H15	0.0°	0.3°
O2A	S1	O1A	N21	130.4°	123.1°
O2A	S1	N21	HNL1	66.3°	67.5°
O2A	S1	N21	HNL2	168.4°	112.6°
O1A	S1	N21	HNL1	62.1°	67.3°
O1A	S1	N21	HNL2	63.1°	112.6°
S1	N21	HNL1	HNL2	125.3°	179.9°
C4	C5	C6	H5	180.0°	179.5°
C4	C5	C6	S2	0.1°	0.4°
C4	C5	C6	S7	178.8°	179.8°
H4	C4	C5	C6	179.7°	179.6°
H4	C4	C5	H5	0.3°	0.2°
C5	C6	S2	S7	179.1°	179.8°
C5	C6	S7	O3B	111.5°	22.8°
C5	C6	S7	O4B	133.1°	157.7°
C5	C6	S7	N8	8.7°	89.7°
H5	C5	C6	S2	179.9°	179.9°
H5	C5	C6	S7	1.2°	0.3°
S2	C6	S7	O3B	69.6°	157.4°
S2	C6	S7	O4B	45.8°	22.5°
S2	C6	S7	N8	170.2°	90.0°
C6	S7	O3B	O4B	116.5°	123.3°
C6	S7	O3B	N8	124.1°	113.7°
C6	S7	O4B	N8	126.4°	113.7°
C6	S7	N8	HN8	67.7°	120.0°
O3B	S7	O4B	N8	117.6°	123.1°
O3B	S7	N8	HN8	52.4°	7.5°
O4B	S7	N8	HN8	169.2°	127.3°
O16	C17	H171	H172	125.3°	119.9°
O16	C17	H171	H173	125.3°	120.1°
O16	C17	H172	H173	116.2°	119.9°
H171	C17	H172	H173	116.2°	120.1°

Definition date:	1999-07-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1BN4