OST

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	O1	sing	1.45Å	1.46Å
C5	H51	sing	1.09Å	1.12Å
C5	H52	sing	1.09Å	1.11Å
C5	H53	sing	1.09Å	1.11Å
O1	C1	sing	1.35Å	1.32Å
C1	O3	doub	1.22Å	1.24Å
C1	C2	sing	1.47Å	1.46Å
C2	C3	doub	1.36Å	1.34Å
C2	C6	sing	1.48Å	1.53Å
C3	O2	sing	1.35Å	1.28Å
C3	H3	sing	1.08Å	1.10Å
O2	C4	sing	1.45Å	1.42Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.12Å
C4	H43	sing	1.09Å	1.12Å
C6	C11	sing	1.39Å	1.46Å	Aromatic
C6	C7	doub	1.41Å	1.47Å	Aromatic
C11	C10	doub	1.38Å	1.44Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C7	C8	sing	1.40Å	1.45Å	Aromatic
C7	C12	sing	1.47Å	1.48Å
C8	C9	doub	1.38Å	1.42Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C10	sing	1.39Å	1.42Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	H10	sing	1.08Å	1.10Å
C12	C13	doub	1.34Å	1.36Å
C12	H12	sing	1.08Å	1.10Å
C13	C14	sing	1.47Å	1.47Å
C13	H13	sing	1.08Å	1.10Å
C14	C15	sing	1.40Å	1.45Å	Aromatic
C14	C19	doub	1.40Å	1.43Å	Aromatic
C15	C16	doub	1.38Å	1.43Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C17	sing	1.38Å	1.43Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C19	C18	sing	1.38Å	1.43Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C18	C17	doub	1.38Å	1.44Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C17	H17	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C5	H51	114.6°	109.5°
O1	C5	H52	110.4°	109.5°
O1	C5	H53	110.3°	109.4°
C5	O1	C1	114.6°	120.0°
H51	C5	H52	110.3°	109.5°
H51	C5	H53	110.3°	109.5°
H52	C5	H53	100.0°	109.4°
O1	C1	O3	118.2°	120.0°
O1	C1	C2	115.3°	120.0°
O3	C1	C2	126.5°	120.0°
C1	C2	C3	112.6°	120.0°
C1	C2	C6	122.2°	120.0°
C3	C2	C6	125.3°	120.0°
C2	C3	O2	119.1°	120.0°
C2	C3	H3	122.5°	120.0°
C2	C6	C11	120.0°	120.2°
C2	C6	C7	124.0°	120.2°
O2	C3	H3	118.4°	120.0°
C3	O2	C4	110.4°	120.0°
O2	C4	H41	110.4°	109.5°
O2	C4	H42	111.8°	109.4°
O2	C4	H43	111.8°	109.5°
H41	C4	H42	111.9°	109.5°
H41	C4	H43	112.0°	109.5°
H42	C4	H43	98.5°	109.5°
C11	C6	C7	115.8°	119.6°
C6	C11	C10	122.2°	120.0°
C6	C11	H11	119.7°	120.0°
C6	C7	C8	120.6°	119.5°
C6	C7	C12	119.1°	120.2°
C10	C11	H11	118.1°	120.0°
C11	C10	C9	120.2°	120.5°
C11	C10	H10	120.4°	119.7°
C8	C7	C12	119.8°	120.3°
C7	C8	C9	120.7°	120.0°
C7	C8	H8	120.5°	120.0°
C7	C12	C13	121.7°	120.0°
C7	C12	H12	123.4°	120.0°
C9	C8	H8	118.8°	120.0°
C8	C9	C10	119.7°	120.4°
C8	C9	H9	120.1°	119.8°
C10	C9	H9	120.2°	119.7°
C9	C10	H10	119.4°	119.8°
C13	C12	H12	114.9°	120.0°
C12	C13	C14	123.5°	120.0°
C12	C13	H13	114.1°	120.0°
C14	C13	H13	122.4°	120.0°
C13	C14	C15	121.8°	120.2°
C13	C14	C19	118.8°	120.2°
C15	C14	C19	119.3°	119.6°
C14	C15	C16	120.3°	119.9°
C14	C15	H15	120.3°	120.1°
C14	C19	C18	120.4°	119.8°
C14	C19	H19	119.8°	120.1°
C16	C15	H15	119.4°	120.1°
C15	C16	C17	119.8°	120.2°
C15	C16	H16	120.1°	120.0°
C17	C16	H16	120.1°	119.9°
C16	C17	C18	120.0°	120.3°
C16	C17	H17	119.9°	119.8°
C18	C19	H19	119.8°	120.1°
C19	C18	C17	120.1°	120.2°
C19	C18	H18	119.8°	119.9°
C17	C18	H18	120.1°	119.9°
C18	C17	H17	120.0°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C5	H51	H52	125.3°	120.1°
O1	C5	H51	H53	125.2°	120.0°
O1	C5	H52	H53	116.2°	120.0°
C5	O1	C1	O3	0.1°	0.0°
C5	O1	C1	C2	179.3°	180.0°
H51	C5	H52	H53	116.1°	120.0°
H51	C5	O1	C1	180.0°	180.0°
H52	C5	O1	C1	54.8°	60.0°
H53	C5	O1	C1	54.8°	60.0°
O1	C1	O3	C2	179.2°	179.9°
O1	C1	C2	C3	178.6°	180.0°
O1	C1	C2	C6	2.6°	0.0°
O3	C1	C2	C3	2.2°	0.1°
O3	C1	C2	C6	176.6°	180.0°
C1	C2	C3	C6	178.7°	180.0°
C1	C2	C3	O2	179.6°	180.0°
C1	C2	C3	H3	0.4°	0.0°
C1	C2	C6	C11	94.9°	105.0°
C1	C2	C6	C7	79.2°	74.7°
C2	C3	O2	H3	180.0°	180.0°
C2	C3	O2	C4	179.9°	180.0°
C3	C2	C6	C11	86.5°	75.0°
C3	C2	C6	C7	99.4°	105.3°
C6	C2	C3	O2	1.6°	0.0°
C6	C2	C3	H3	178.3°	180.0°
C2	C6	C11	C7	174.6°	179.7°
C2	C6	C11	C10	178.0°	180.0°
C2	C6	C11	H11	2.1°	0.1°
C2	C6	C7	C8	175.6°	179.8°
C2	C6	C7	C12	3.4°	0.3°
C3	O2	C4	H41	180.0°	60.0°
C3	O2	C4	H42	54.7°	180.0°
C3	O2	C4	H43	54.7°	60.0°
H3	C3	O2	C4	0.1°	0.0°
O2	C4	H41	H42	125.2°	120.0°
O2	C4	H41	H43	125.2°	120.0°
O2	C4	H42	H43	117.7°	120.0°
H41	C4	H42	H43	117.9°	120.0°
C6	C11	C10	H11	180.0°	180.0°
C11	C6	C7	C8	10.1°	0.6°
C11	C6	C7	C12	177.8°	180.0°
C6	C11	C10	C9	3.2°	0.0°
C6	C11	C10	H10	176.8°	180.0°
C7	C6	C11	C10	7.4°	0.3°
C7	C6	C11	H11	172.5°	179.7°
C6	C7	C8	C12	172.1°	179.4°
C6	C7	C8	C9	8.7°	0.6°
C6	C7	C8	H8	171.3°	179.7°
C6	C7	C12	C13	178.0°	179.5°
C6	C7	C12	H12	2.0°	0.5°
C11	C10	C9	C8	1.3°	0.0°
C11	C10	C9	H10	180.0°	180.0°
C11	C10	C9	H9	178.7°	180.0°
H11	C11	C10	C9	176.8°	180.0°
H11	C11	C10	H10	3.2°	0.0°
C7	C8	C9	H8	180.0°	179.7°
C7	C8	C9	C10	4.1°	0.3°
C7	C8	C9	H9	175.9°	179.8°
C8	C7	C12	C13	9.8°	0.0°
C8	C7	C12	H12	170.3°	180.0°
C12	C7	C8	C9	179.2°	180.0°
C12	C7	C8	H8	0.8°	0.3°
C7	C12	C13	H12	180.0°	180.0°
C7	C12	C13	C14	176.9°	180.0°
C7	C12	C13	H13	3.1°	0.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	H10	178.7°	180.0°
H8	C8	C9	C10	176.0°	180.0°
H8	C8	C9	H9	4.1°	0.0°
H9	C9	C10	H10	1.3°	0.1°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	7.1°	180.0°
C12	C13	C14	C19	175.7°	0.3°
H12	C12	C13	C14	3.1°	0.0°
H12	C12	C13	H13	176.9°	179.9°
C13	C14	C15	C19	177.2°	179.7°
C13	C14	C15	C16	175.5°	180.0°
C13	C14	C15	H15	4.5°	0.1°
C13	C14	C19	C18	175.7°	179.8°
C13	C14	C19	H19	4.2°	0.3°
H13	C13	C14	C15	172.9°	0.1°
H13	C13	C14	C19	4.4°	179.7°
C14	C15	C16	H15	179.9°	179.9°
C14	C15	C16	C17	1.4°	0.1°
C14	C15	C16	H16	178.5°	179.9°
C15	C14	C19	C18	1.6°	0.6°
C15	C14	C19	H19	178.5°	180.0°
C19	C14	C15	C16	1.7°	0.3°
C19	C14	C15	H15	178.3°	179.8°
C14	C19	C18	H19	179.9°	179.5°
C14	C19	C18	C17	1.2°	0.6°
C14	C19	C18	H18	178.8°	179.7°
C15	C16	C17	H16	179.9°	180.0°
C15	C16	C17	C18	1.0°	0.1°
C15	C16	C17	H17	179.0°	180.0°
H15	C15	C16	C17	178.6°	179.9°
H15	C15	C16	H16	1.4°	0.1°
C16	C17	C18	C19	0.9°	0.3°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	H18	179.1°	179.9°
H16	C16	C17	C18	179.0°	179.9°
H16	C16	C17	H17	1.0°	0.0°
C19	C18	C17	H18	179.9°	179.8°
C19	C18	C17	H17	179.2°	179.8°
H19	C19	C18	C17	178.9°	180.0°
H19	C19	C18	H18	1.2°	0.2°
H18	C18	C17	H17	0.9°	0.0°

Definition date:	2005-08-04
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB