AL6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	S1	sing	1.76Å	1.71Å
C3	C4	doub	1.35Å	1.38Å	Aromatic
C3	S2	sing	1.79Å	1.71Å	Aromatic
O5	C15	sing	1.36Å	1.31Å
O5	C17	sing	1.43Å	1.45Å
C9	C10	doub	1.32Å	1.39Å
C9	N8	sing	1.39Å	1.41Å
C9	H9	sing	1.08Å	1.10Å
C10	C5	sing	1.49Å	1.39Å
C10	H10	sing	1.08Å	1.10Å
C11	C12	doub	1.39Å	1.41Å	Aromatic
C11	C16	sing	1.39Å	1.39Å	Aromatic
C11	N8	sing	1.40Å	1.34Å
C12	C13	sing	1.38Å	1.39Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.38Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	sing	1.39Å	1.42Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	doub	1.39Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
O1A	S1	doub	1.42Å	1.39Å
O2A	S1	doub	1.42Å	1.41Å
N21	S1	sing	1.66Å	1.59Å
N21	HNL1	sing	0.97Å	1.02Å
N21	HNL2	sing	0.97Å	1.02Å
C4	C5	sing	1.40Å	1.37Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C6	S2	sing	1.76Å	1.68Å	Aromatic
C6	S7	sing	1.75Å	1.71Å
S7	O3B	doub	1.42Å	1.40Å
S7	O4B	doub	1.42Å	1.43Å
S7	N8	sing	1.68Å	1.51Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
C17	H173	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C3	C4	125.1°	128.8°
S1	C3	S2	121.9°	128.9°
C3	S1	O1A	104.2°	105.8°
C3	S1	O2A	107.1°	105.8°
C3	S1	N21	112.6°	107.3°
C4	C3	S2	113.0°	102.3°
C3	C4	C5	110.4°	120.1°
C3	C4	H4	124.9°	120.0°
C3	S2	C6	90.9°	97.7°
C15	O5	C17	118.2°	106.8°
O5	C15	C14	123.6°	120.0°
O5	C15	C16	115.2°	120.0°
O5	C17	H171	118.2°	109.5°
O5	C17	H172	109.0°	109.5°
O5	C17	H173	109.0°	109.5°
C10	C9	N8	127.3°	126.2°
C10	C9	H9	115.3°	116.9°
C9	C10	C5	121.4°	122.9°
C9	C10	H10	119.2°	118.5°
N8	C9	H9	117.5°	116.9°
C9	N8	C11	112.4°	121.1°
C9	N8	S7	117.8°	117.7°
C5	C10	H10	119.4°	118.6°
C10	C5	C4	124.7°	126.6°
C10	C5	C6	121.2°	118.1°
C12	C11	C16	121.2°	119.9°
C12	C11	N8	116.8°	120.0°
C11	C12	C13	120.2°	120.0°
C11	C12	H12	120.4°	120.0°
C16	C11	N8	121.9°	120.1°
C11	C16	C15	118.3°	119.9°
C11	C16	H16	120.8°	120.1°
C11	N8	S7	125.9°	121.2°
C13	C12	H12	119.4°	120.0°
C12	C13	C14	119.6°	120.2°
C12	C13	H13	120.1°	119.9°
C14	C13	H13	120.2°	119.9°
C13	C14	C15	119.5°	120.1°
C13	C14	H14	119.3°	119.9°
C15	C14	H14	121.2°	120.0°
C14	C15	C16	121.2°	120.0°
C15	C16	H16	120.9°	120.0°
O1A	S1	O2A	112.2°	125.4°
O1A	S1	N21	108.9°	105.8°
O2A	S1	N21	111.7°	105.8°
S1	N21	HNL1	112.6°	119.9°
S1	N21	HNL2	111.0°	120.0°
HNL1	N21	HNL2	111.1°	120.0°
C5	C4	H4	124.7°	119.9°
C4	C5	C6	114.0°	115.3°
C5	C6	S2	111.6°	104.7°
C5	C6	S7	119.8°	123.2°
S2	C6	S7	128.6°	132.2°
C6	S7	O3B	102.8°	106.5°
C6	S7	O4B	107.6°	106.4°
C6	S7	N8	111.5°	102.9°
O3B	S7	O4B	107.6°	126.1°
O3B	S7	N8	103.7°	106.5°
O4B	S7	N8	121.8°	106.3°
H171	C17	H172	109.1°	109.4°
H171	C17	H173	109.1°	109.4°
H172	C17	H173	101.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C3	C4	S2	179.6°	179.9°
C3	S1	O1A	O2A	115.5°	123.2°
C3	S1	O1A	N21	120.3°	113.6°
C3	S1	O2A	N21	123.7°	113.7°
C3	S1	N21	HNL1	180.0°	179.9°
C3	S1	N21	HNL2	54.7°	0.0°
S1	C3	C4	C5	178.5°	179.7°
S1	C3	C4	H4	1.5°	0.3°
S1	C3	S2	C6	180.0°	179.8°
C3	C4	C5	C10	173.4°	180.0°
C4	C3	S1	O1A	75.3°	157.4°
C4	C3	S1	O2A	165.7°	22.5°
C4	C3	S1	N21	42.5°	90.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	2.4°	0.9°
C4	C3	S2	C6	0.3°	0.1°
S2	C3	S1	O1A	104.2°	22.5°
S2	C3	S1	O2A	14.8°	157.4°
S2	C3	S1	N21	137.9°	90.1°
S2	C3	C4	C5	1.1°	0.4°
S2	C3	C4	H4	178.9°	179.6°
C3	S2	C6	C5	1.7°	0.5°
C3	S2	C6	S7	177.7°	179.4°
O5	C15	C16	C11	179.4°	179.7°
O5	C15	C14	C13	179.2°	180.0°
O5	C15	C14	C16	179.5°	179.8°
O5	C15	C14	H14	0.8°	0.0°
O5	C15	C16	H16	0.6°	0.2°
C15	O5	C17	H171	180.0°	180.0°
C15	O5	C17	H172	54.7°	60.0°
C15	O5	C17	H173	54.7°	60.0°
C17	O5	C15	C14	0.6°	0.0°
C17	O5	C15	C16	179.9°	179.8°
O5	C17	H171	H172	125.2°	120.1°
O5	C17	H171	H173	125.3°	120.0°
O5	C17	H172	H173	114.7°	120.0°
C10	C9	N8	H9	180.0°	179.9°
C9	C10	C5	H10	180.0°	179.9°
C10	C9	N8	C11	155.6°	151.6°
C9	C10	C5	C4	175.4°	168.5°
C9	C10	C5	C6	0.1°	12.4°
C10	C9	N8	S7	3.5°	28.1°
N8	C9	C10	C5	2.6°	2.4°
N8	C9	C10	H10	177.4°	177.5°
C9	N8	C11	C12	128.8°	149.9°
C9	N8	C11	C16	54.1°	29.8°
C9	N8	C11	S7	157.1°	179.7°
C9	N8	S7	C6	9.7°	32.7°
C9	N8	S7	O3B	100.3°	144.5°
C9	N8	S7	O4B	138.5°	79.0°
H9	C9	C10	C5	177.5°	177.5°
H9	C9	C10	H10	2.5°	2.6°
H9	C9	N8	C11	24.5°	28.5°
H9	C9	N8	S7	176.4°	151.8°
C10	C5	C4	C6	175.8°	179.2°
C10	C5	C4	H4	6.6°	0.0°
C10	C5	C6	S2	173.3°	179.9°
C10	C5	C6	S7	7.3°	0.1°
H10	C10	C5	C4	4.7°	11.4°
H10	C10	C5	C6	179.9°	167.7°
C12	C11	C16	N8	177.0°	179.7°
C11	C12	C13	H12	180.0°	179.8°
C11	C12	C13	C14	0.5°	0.1°
C11	C12	C13	H13	179.5°	179.9°
C12	C11	C16	C15	0.4°	0.6°
C12	C11	C16	H16	179.7°	179.9°
C12	C11	N8	S7	74.1°	30.4°
C16	C11	C12	C13	0.6°	0.4°
C16	C11	C12	H12	179.4°	179.8°
C11	C16	C15	C14	0.1°	0.5°
C11	C16	C15	H16	180.0°	179.6°
C16	C11	N8	S7	103.0°	149.9°
N8	C11	C12	C13	177.8°	179.9°
N8	C11	C12	H12	2.3°	0.1°
N8	C11	C16	C15	177.3°	179.7°
N8	C11	C16	H16	2.7°	0.2°
C11	N8	S7	C6	146.3°	147.0°
C11	N8	S7	O3B	103.7°	35.2°
C11	N8	S7	O4B	17.4°	101.3°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.0°	0.0°
C12	C13	C14	H14	180.0°	179.9°
H12	C12	C13	C14	179.6°	179.9°
H12	C12	C13	H13	0.5°	0.1°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.3°	0.2°
H13	C13	C14	C15	180.0°	180.0°
H13	C13	C14	H14	0.0°	0.0°
C14	C15	C16	H16	179.9°	180.0°
H14	C14	C15	C16	179.7°	179.8°
O1A	S1	O2A	N21	122.6°	123.1°
O1A	S1	N21	HNL1	65.0°	67.4°
O1A	S1	N21	HNL2	60.3°	112.6°
O2A	S1	N21	HNL1	59.4°	67.4°
O2A	S1	N21	HNL2	175.2°	112.6°
S1	N21	HNL1	HNL2	125.3°	179.9°
C4	C5	C6	S2	2.7°	0.8°
C4	C5	C6	S7	176.8°	179.1°
H4	C4	C5	C6	177.6°	179.1°
C5	C6	S2	S7	179.4°	180.0°
C5	C6	S7	O3B	98.5°	132.1°
C5	C6	S7	O4B	148.0°	91.3°
C5	C6	S7	N8	12.0°	20.3°
S2	C6	S7	O3B	80.8°	48.0°
S2	C6	S7	O4B	32.6°	88.7°
S2	C6	S7	N8	168.6°	159.7°
C6	S7	O3B	O4B	113.4°	125.5°
C6	S7	O3B	N8	116.3°	109.3°
C6	S7	O4B	N8	130.5°	109.2°
O3B	S7	O4B	N8	119.3°	125.3°
H171	C17	H172	H173	114.8°	119.9°

Definition date:	1999-07-08
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1BN3