MGI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C1	doub	1.22Å	1.22Å
C1	O1	sing	1.35Å	1.45Å
C1	C2	sing	1.47Å	1.52Å
O1	C9	sing	1.45Å	1.44Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C9	H93	sing	1.09Å	1.10Å
C2	C3	doub	1.40Å	1.46Å	Aromatic
C2	C7	sing	1.40Å	1.42Å	Aromatic
C7	C6	doub	1.38Å	1.38Å	Aromatic
C7	O3	sing	1.36Å	1.36Å
O3	HO3	sing	0.97Å	0.95Å
C6	C5	sing	1.39Å	1.43Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C3	C8	sing	1.51Å	1.52Å
C3	C4	sing	1.37Å	1.39Å	Aromatic
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C8	H83	sing	1.09Å	1.10Å
C4	C5	doub	1.39Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	O4	sing	1.36Å	1.36Å
O4	C10	sing	1.36Å	1.39Å
C10	C15	sing	1.39Å	1.44Å	Aromatic
C10	C11	doub	1.39Å	1.40Å	Aromatic
C15	C14	doub	1.38Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C11	C12	sing	1.39Å	1.40Å	Aromatic
C11	O5	sing	1.36Å	1.35Å
O5	HO5	sing	0.97Å	0.95Å
C12	C13	doub	1.39Å	1.43Å	Aromatic
C12	O6	sing	1.36Å	1.38Å
O6	HO6	sing	0.97Å	0.95Å
C13	C14	sing	1.38Å	1.41Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C16	sing	1.51Å	1.50Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H163	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	O1	118.1°	120.0°
O2	C1	C2	120.0°	120.0°
O1	C1	C2	121.9°	120.0°
C1	O1	C9	123.4°	117.0°
C1	C2	C3	123.4°	120.1°
C1	C2	C7	118.2°	120.1°
O1	C9	H91	109.5°	109.4°
O1	C9	H92	109.4°	109.5°
O1	C9	H93	109.4°	109.5°
H91	C9	H92	109.4°	109.5°
H91	C9	H93	109.5°	109.4°
H92	C9	H93	109.5°	109.6°
C3	C2	C7	118.4°	119.8°
C2	C3	C8	125.0°	120.0°
C2	C3	C4	119.6°	120.0°
C2	C7	C6	120.4°	119.6°
C2	C7	O3	121.1°	120.2°
C6	C7	O3	118.5°	120.2°
C7	C6	C5	121.0°	120.0°
C7	C6	H6	119.5°	120.0°
C7	O3	HO3	109.5°	114.0°
C5	C6	H6	119.5°	120.0°
C6	C5	C4	119.4°	120.2°
C6	C5	O4	123.8°	119.9°
C8	C3	C4	115.4°	120.0°
C3	C8	H81	109.5°	109.5°
C3	C8	H82	109.4°	109.5°
C3	C8	H83	109.4°	109.5°
C3	C4	C5	121.2°	120.4°
C3	C4	H4	119.4°	119.8°
H81	C8	H82	109.5°	109.4°
H81	C8	H83	109.4°	109.5°
H82	C8	H83	109.5°	109.5°
C5	C4	H4	119.4°	119.8°
C4	C5	O4	116.9°	119.9°
C5	O4	C10	125.2°	118.0°
O4	C10	C15	122.3°	120.0°
O4	C10	C11	117.7°	120.0°
C15	C10	C11	119.9°	119.9°
C10	C15	C14	119.6°	120.1°
C10	C15	H15	120.2°	120.0°
C10	C11	C12	120.6°	119.8°
C10	C11	O5	119.7°	120.1°
C14	C15	H15	120.2°	119.9°
C15	C14	C13	119.7°	120.2°
C15	C14	C16	120.7°	119.9°
C12	C11	O5	119.8°	120.1°
C11	C12	C13	119.7°	119.9°
C11	C12	O6	120.1°	120.0°
C11	O5	HO5	109.5°	114.1°
C13	C12	O6	120.1°	120.1°
C12	C13	C14	120.4°	120.1°
C12	C13	H13	119.8°	119.9°
C12	O6	HO6	109.5°	114.0°
C14	C13	H13	119.8°	120.0°
C13	C14	C16	119.6°	119.9°
C14	C16	H161	109.5°	109.5°
C14	C16	H162	109.5°	109.5°
C14	C16	H163	109.5°	109.4°
H161	C16	H162	109.4°	109.5°
H161	C16	H163	109.4°	109.4°
H162	C16	H163	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	O1	C2	178.6°	179.7°
O2	C1	O1	C9	8.9°	0.0°
O2	C1	C2	C3	174.6°	90.0°
O2	C1	C2	C7	5.4°	89.7°
C1	O1	C9	H91	94.3°	60.0°
C1	O1	C9	H92	145.7°	60.0°
C1	O1	C9	H93	25.7°	179.9°
O1	C1	C2	C3	6.8°	90.3°
O1	C1	C2	C7	173.1°	90.0°
C2	C1	O1	C9	169.7°	179.7°
C1	C2	C3	C7	180.0°	179.7°
C1	C2	C7	C6	179.6°	180.0°
C1	C2	C7	O3	0.1°	0.0°
C1	C2	C3	C8	0.6°	0.0°
C1	C2	C3	C4	179.5°	180.0°
O1	C9	H91	H92	120.0°	120.0°
O1	C9	H91	H93	120.0°	120.0°
O1	C9	H92	H93	120.0°	120.1°
H91	C9	H92	H93	120.0°	120.0°
C3	C2	C7	C6	0.3°	0.3°
C3	C2	C7	O3	179.9°	179.7°
C2	C3	C8	C4	179.9°	180.0°
C2	C3	C8	H81	94.0°	90.0°
C2	C3	C8	H82	26.0°	150.0°
C2	C3	C8	H83	146.1°	30.0°
C2	C3	C4	C5	0.2°	0.0°
C2	C3	C4	H4	179.8°	180.0°
C2	C7	C6	O3	179.8°	180.0°
C2	C7	O3	HO3	87.1°	90.0°
C2	C7	C6	C5	0.0°	0.0°
C2	C7	C6	H6	180.0°	179.9°
C7	C2	C3	C8	179.5°	179.7°
C7	C2	C3	C4	0.5°	0.3°
C6	C7	O3	HO3	93.1°	90.1°
C7	C6	C5	H6	180.0°	180.0°
C7	C6	C5	C4	0.3°	0.3°
C7	C6	C5	O4	179.5°	180.0°
O3	C7	C6	C5	179.7°	180.0°
O3	C7	C6	H6	0.3°	0.0°
C6	C5	C4	C3	0.2°	0.3°
C6	C5	C4	O4	179.8°	179.7°
C6	C5	C4	H4	179.9°	179.7°
C6	C5	O4	C10	12.8°	112.4°
H6	C6	C5	C4	179.7°	179.7°
H6	C6	C5	O4	0.5°	0.1°
C3	C8	H81	H82	120.0°	120.0°
C3	C8	H81	H83	120.0°	120.0°
C3	C8	H82	H83	120.0°	120.0°
C8	C3	C4	C5	179.7°	180.0°
C8	C3	C4	H4	0.3°	0.0°
C4	C3	C8	H81	86.1°	90.0°
C4	C3	C8	H82	153.9°	30.0°
C4	C3	C8	H83	33.9°	150.0°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	O4	179.6°	180.0°
H81	C8	H82	H83	120.0°	120.0°
C4	C5	O4	C10	167.0°	67.9°
H4	C4	C5	O4	0.4°	0.1°
C5	O4	C10	C15	58.6°	6.2°
C5	O4	C10	C11	120.9°	174.1°
O4	C10	C15	C11	179.5°	179.8°
O4	C10	C15	C14	179.3°	180.0°
O4	C10	C15	H15	0.7°	0.0°
O4	C10	C11	C12	179.1°	180.0°
O4	C10	C11	O5	0.8°	0.0°
C10	C15	C14	H15	180.0°	180.0°
C15	C10	C11	C12	0.3°	0.2°
C15	C10	C11	O5	179.7°	179.8°
C10	C15	C14	C13	0.1°	0.0°
C10	C15	C14	C16	179.9°	180.0°
C11	C10	C15	C14	0.2°	0.2°
C11	C10	C15	H15	179.8°	179.8°
C10	C11	C12	O5	180.0°	180.0°
C10	C11	O5	HO5	59.2°	90.0°
C10	C11	C12	C13	0.2°	0.0°
C10	C11	C12	O6	179.5°	180.0°
C15	C14	C13	C12	0.2°	0.2°
C15	C14	C13	C16	180.0°	180.0°
C15	C14	C13	H13	179.9°	180.0°
C15	C14	C16	H161	120.9°	90.0°
C15	C14	C16	H162	0.9°	150.0°
C15	C14	C16	H163	119.2°	29.9°
H15	C15	C14	C13	179.9°	180.0°
H15	C15	C14	C16	0.1°	0.0°
C12	C11	O5	HO5	120.8°	90.0°
C11	C12	C13	O6	179.8°	180.0°
C11	C12	O6	HO6	141.0°	90.0°
C11	C12	C13	C14	0.0°	0.2°
C11	C12	C13	H13	180.0°	180.0°
O5	C11	C12	C13	179.8°	180.0°
O5	C11	C12	O6	0.4°	0.0°
C13	C12	O6	HO6	39.2°	90.0°
C12	C13	C14	H13	180.0°	179.7°
C12	C13	C14	C16	179.8°	179.8°
O6	C12	C13	C14	179.8°	179.8°
O6	C12	C13	H13	0.2°	0.0°
C13	C14	C16	H161	59.1°	90.1°
C13	C14	C16	H162	179.1°	30.0°
C13	C14	C16	H163	60.8°	150.1°
H13	C13	C14	C16	0.1°	0.0°
C14	C16	H161	H162	120.0°	120.1°
C14	C16	H161	H163	120.0°	119.9°
C14	C16	H162	H163	120.0°	120.0°
H161	C16	H162	H163	120.0°	119.9°

Definition date:	2007-09-30
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	2ZA0