ADL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.37Å	Aromatic
C1	C6	sing	1.38Å	1.42Å	Aromatic
C1	HC1	sing	1.08Å	1.10Å
C2	C3	sing	1.38Å	1.43Å	Aromatic
C2	HC2	sing	1.08Å	1.10Å
C3	C4	doub	1.39Å	1.42Å	Aromatic
C3	C10	sing	1.50Å	1.41Å
C4	C5	sing	1.40Å	1.44Å	Aromatic
C4	C7	sing	1.48Å	1.40Å
C5	C6	doub	1.39Å	1.37Å	Aromatic
C5	O1	sing	1.36Å	1.42Å
C6	HC6	sing	1.08Å	1.10Å
C7	C8	sing	1.48Å	1.40Å
C7	O2	doub	1.22Å	1.22Å
C8	C9	doub	1.39Å	1.42Å	Aromatic
C8	C11	sing	1.40Å	1.43Å	Aromatic
C9	C10	sing	1.50Å	1.40Å
C9	C14	sing	1.38Å	1.43Å	Aromatic
C10	H101	sing	1.09Å	1.12Å
C10	H102	sing	1.09Å	1.12Å
C11	C12	doub	1.39Å	1.38Å	Aromatic
C11	O3	sing	1.36Å	1.44Å
C12	C13	sing	1.38Å	1.43Å	Aromatic
C12	C15	sing	1.51Å	1.53Å
C13	C14	doub	1.38Å	1.37Å	Aromatic
C13	HC13	sing	1.08Å	1.10Å
C14	HC14	sing	1.08Å	1.10Å
C15	C16	sing	1.51Å	1.50Å
C15	H151	sing	1.09Å	1.11Å
C15	H152	sing	1.09Å	1.11Å
C16	O5	doub	1.21Å	1.23Å
C16	O4	sing	1.34Å	1.35Å
O1	HO1	sing	0.97Å	0.95Å
O3	HO3	sing	0.97Å	0.95Å
O4	HO4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	121.5°	120.6°
C2	C1	HC1	117.1°	119.7°
C1	C2	C3	121.2°	120.6°
C1	C2	HC2	117.0°	119.7°
C6	C1	HC1	121.4°	119.7°
C1	C6	C5	119.3°	119.8°
C1	C6	HC6	122.2°	120.1°
C3	C2	HC2	121.7°	119.7°
C2	C3	C4	117.1°	119.0°
C2	C3	C10	122.8°	118.9°
C4	C3	C10	120.1°	122.1°
C3	C4	C5	120.7°	120.4°
C3	C4	C7	120.9°	119.6°
C3	C10	C9	119.5°	113.9°
C3	C10	H101	108.6°	108.6°
C3	C10	H102	108.6°	108.6°
C5	C4	C7	118.4°	119.9°
C4	C5	C6	120.2°	119.6°
C4	C5	O1	117.9°	120.2°
C4	C7	C8	118.8°	117.8°
C4	C7	O2	118.0°	121.1°
C6	C5	O1	122.0°	120.2°
C5	C6	HC6	118.5°	120.1°
C5	O1	HO1	117.9°	106.7°
C8	C7	O2	123.2°	121.1°
C7	C8	C9	121.1°	119.7°
C7	C8	C11	118.6°	120.0°
C9	C8	C11	120.2°	120.3°
C8	C9	C10	119.7°	122.1°
C8	C9	C14	118.7°	119.0°
C8	C11	C12	119.1°	119.7°
C8	C11	O3	116.3°	120.2°
C10	C9	C14	121.5°	118.9°
C9	C10	H101	108.6°	108.6°
C9	C10	H102	108.6°	108.7°
C9	C14	C13	120.5°	120.6°
C9	C14	HC14	122.0°	119.7°
H101	C10	H102	101.4°	108.3°
C12	C11	O3	124.6°	120.1°
C11	C12	C13	121.1°	119.7°
C11	C12	C15	119.7°	120.2°
C11	O3	HO3	116.3°	106.7°
C13	C12	C15	119.2°	120.2°
C12	C13	C14	120.3°	120.7°
C12	C13	HC13	122.1°	119.6°
C12	C15	C16	110.7°	109.5°
C12	C15	H151	111.8°	109.5°
C12	C15	H152	111.8°	109.5°
C14	C13	HC13	117.6°	119.7°
C13	C14	HC14	117.4°	119.7°
C16	C15	H151	111.8°	109.5°
C16	C15	H152	111.8°	109.5°
C15	C16	O5	122.0°	120.0°
C15	C16	O4	123.3°	120.0°
H151	C15	H152	98.6°	109.4°
O5	C16	O4	114.7°	120.0°
C16	O4	HO4	123.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	HC1	180.0°	179.9°
C1	C2	C3	HC2	180.0°	179.9°
C1	C2	C3	C4	1.1°	0.3°
C1	C2	C3	C10	179.4°	179.5°
C2	C1	C6	C5	1.1°	0.2°
C2	C1	C6	HC6	178.9°	179.9°
C6	C1	C2	C3	1.7°	0.0°
C6	C1	C2	HC2	178.2°	179.9°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	HC6	180.0°	179.9°
C1	C6	C5	O1	179.7°	180.0°
HC1	C1	C2	C3	178.3°	180.0°
HC1	C1	C2	HC2	1.8°	0.1°
HC1	C1	C6	C5	178.9°	179.8°
HC1	C1	C6	HC6	1.1°	0.1°
C2	C3	C4	C10	179.5°	179.8°
C2	C3	C4	C5	0.1°	0.5°
C2	C3	C4	C7	179.6°	179.0°
C2	C3	C10	C9	179.9°	162.1°
C2	C3	C10	H101	54.8°	76.8°
C2	C3	C10	H102	54.7°	40.9°
HC2	C2	C3	C4	178.8°	179.7°
HC2	C2	C3	C10	0.7°	0.4°
C3	C4	C5	C7	179.5°	179.5°
C3	C4	C5	C6	0.7°	0.3°
C3	C4	C5	O1	179.7°	179.6°
C3	C4	C7	C8	1.1°	16.8°
C3	C4	C7	O2	179.1°	163.3°
C4	C3	C10	C9	0.6°	18.1°
C4	C3	C10	H101	124.6°	103.1°
C4	C3	C10	H102	125.9°	139.3°
C10	C3	C4	C5	179.4°	179.3°
C10	C3	C4	C7	0.1°	1.2°
C3	C10	C9	C8	2.1°	18.0°
C3	C10	C9	H101	125.2°	121.1°
C3	C10	C9	H102	125.3°	121.2°
C3	C10	C9	C14	178.3°	162.5°
C3	C10	H101	H102	114.3°	117.8°
C4	C5	C6	O1	179.6°	180.0°
C4	C5	C6	HC6	179.9°	179.9°
C5	C4	C7	C8	178.4°	162.7°
C5	C4	C7	O2	1.4°	17.2°
C4	C5	O1	HO1	180.0°	90.0°
C7	C4	C5	C6	179.8°	179.2°
C7	C4	C5	O1	0.2°	0.9°
C4	C7	C8	O2	179.8°	179.9°
C4	C7	C8	C9	2.6°	16.8°
C4	C7	C8	C11	172.9°	162.8°
C6	C5	O1	HO1	0.4°	90.0°
O1	C5	C6	HC6	0.3°	0.1°
C7	C8	C9	C11	175.4°	179.6°
C7	C8	C9	C10	3.1°	1.1°
C7	C8	C9	C14	179.5°	179.4°
C7	C8	C11	C12	178.6°	179.8°
C7	C8	C11	O3	3.3°	0.6°
O2	C7	C8	C9	177.6°	163.2°
O2	C7	C8	C11	7.0°	17.2°
C8	C9	C10	C14	176.3°	179.5°
C8	C9	C10	H101	123.2°	103.1°
C8	C9	C10	H102	127.3°	139.2°
C9	C8	C11	C12	3.1°	0.3°
C9	C8	C11	O3	178.8°	179.9°
C8	C9	C14	C13	2.8°	0.2°
C8	C9	C14	HC14	177.2°	179.8°
C11	C8	C9	C10	172.3°	179.3°
C11	C8	C9	C14	4.1°	0.2°
C8	C11	C12	O3	177.9°	179.6°
C8	C11	C12	C13	0.8°	0.6°
C8	C11	C12	C15	178.3°	179.8°
C8	C11	O3	HO3	180.0°	90.1°
C9	C10	H101	H102	114.3°	117.9°
C10	C9	C14	C13	173.5°	179.3°
C10	C9	C14	HC14	6.5°	0.7°
C14	C9	C10	H101	53.1°	76.4°
C14	C9	C10	H102	56.4°	41.3°
C9	C14	C13	C12	0.5°	0.2°
C9	C14	C13	HC14	180.0°	180.0°
C9	C14	C13	HC13	179.5°	179.9°
C11	C12	C13	C15	179.1°	179.6°
C11	C12	C13	C14	0.5°	0.6°
C11	C12	C13	HC13	179.5°	179.4°
C11	C12	C15	C16	47.9°	90.3°
C11	C12	C15	H151	77.4°	149.7°
C11	C12	C15	H152	173.1°	29.7°
C12	C11	O3	HO3	2.1°	90.3°
O3	C11	C12	C13	178.7°	179.8°
O3	C11	C12	C15	0.4°	0.1°
C12	C13	C14	HC13	180.0°	180.0°
C12	C13	C14	HC14	179.5°	179.8°
C13	C12	C15	C16	131.2°	90.1°
C13	C12	C15	H151	103.5°	30.0°
C13	C12	C15	H152	6.0°	149.9°
C15	C12	C13	C14	179.6°	179.8°
C15	C12	C13	HC13	0.4°	0.2°
C12	C15	C16	H151	125.3°	120.0°
C12	C15	C16	H152	125.3°	120.0°
C12	C15	H151	H152	117.7°	120.0°
C12	C15	C16	O5	58.5°	0.0°
C12	C15	C16	O4	123.3°	180.0°
HC13	C13	C14	HC14	0.5°	0.2°
C16	C15	H151	H152	117.7°	120.0°
C15	C16	O5	O4	178.3°	180.0°
C15	C16	O4	HO4	180.0°	180.0°
H151	C15	C16	O5	176.2°	120.0°
H151	C15	C16	O4	2.0°	59.9°
H152	C15	C16	O5	66.7°	120.0°
H152	C15	C16	O4	111.4°	60.0°
O5	C16	O4	HO4	1.7°	0.0°

Definition date:	2002-12-12
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1N5S