8P3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C1	doub	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.38Å	1.38Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C3	C2	doub	1.38Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C4	C3	sing	1.39Å	1.37Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C5	C4	doub	1.39Å	1.36Å	Aromatic
N10	C4	sing	1.40Å	1.39Å
C7	C5	sing	1.51Å	1.49Å
C5	C6	sing	1.38Å	1.37Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C8	C7	sing	1.51Å	1.50Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
O9	C8	doub	1.21Å	1.22Å
C8	N10	sing	1.34Å	1.38Å
N10	C11	sing	1.47Å	1.44Å
C12	C11	sing	1.51Å	1.50Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C17	C12	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.40Å	1.39Å	Aromatic
C14	C13	doub	1.40Å	1.39Å	Aromatic
C13	C18	sing	1.48Å	1.49Å
C15	C14	sing	1.38Å	1.38Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C16	C15	doub	1.38Å	1.37Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C17	sing	1.38Å	1.38Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	O19	doub	1.21Å	1.26Å
C18	O20	sing	1.35Å	1.26Å
O20	HO20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C1	C2	121.3°	119.9°
C6	C1	H1	119.4°	120.1°
C1	C6	C5	118.0°	119.9°
C1	C6	H6	121.0°	120.1°
C2	C1	H1	119.4°	120.1°
C1	C2	C3	120.4°	120.4°
C1	C2	H2	119.8°	119.8°
C3	C2	H2	119.8°	119.8°
C2	C3	C4	117.6°	120.1°
C2	C3	H3	121.2°	119.9°
C4	C3	H3	121.2°	119.9°
C3	C4	C5	122.2°	118.9°
C3	C4	N10	129.5°	130.9°
C5	C4	N10	108.3°	110.2°
C4	C5	C7	110.4°	106.4°
C4	C5	C6	120.6°	120.8°
C4	N10	C8	111.4°	112.3°
C4	N10	C11	122.7°	123.8°
C7	C5	C6	129.0°	132.8°
C5	C7	C8	102.2°	104.1°
C5	C7	H7	111.3°	110.5°
C5	C7	H7A	111.3°	110.5°
C5	C6	H6	121.0°	120.0°
C8	C7	H7	111.2°	110.5°
C8	C7	H7A	111.2°	110.6°
C7	C8	O9	124.1°	126.4°
C7	C8	N10	107.0°	107.1°
H7	C7	H7A	109.5°	110.5°
O9	C8	N10	129.0°	126.4°
C8	N10	C11	125.8°	123.9°
N10	C11	C12	115.8°	109.5°
N10	C11	H11	107.9°	109.4°
N10	C11	H11A	107.9°	109.5°
C12	C11	H11	107.9°	109.5°
C12	C11	H11A	107.9°	109.5°
C11	C12	C17	121.1°	120.1°
C11	C12	C13	120.0°	120.1°
H11	C11	H11A	109.4°	109.5°
C17	C12	C13	119.0°	119.8°
C12	C17	C16	121.2°	120.1°
C12	C17	H17	119.4°	119.9°
C12	C13	C14	119.4°	119.7°
C12	C13	C18	122.1°	120.2°
C14	C13	C18	118.5°	120.1°
C13	C14	C15	121.1°	119.8°
C13	C14	H14	119.4°	120.0°
C13	C18	O19	116.9°	120.0°
C13	C18	O20	118.5°	120.0°
C15	C14	H14	119.4°	120.1°
C14	C15	C16	119.4°	120.1°
C14	C15	H15	120.3°	120.0°
C16	C15	H15	120.3°	119.9°
C15	C16	C17	119.8°	120.3°
C15	C16	H16	120.1°	119.9°
C17	C16	H16	120.1°	119.8°
C16	C17	H17	119.4°	119.9°
O19	C18	O20	124.6°	120.0°
C18	O20	HO20	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C1	C2	H1	180.0°	179.6°
C6	C1	C2	C3	0.0°	0.4°
C6	C1	C2	H2	180.0°	179.7°
C1	C6	C5	C4	0.2°	0.6°
C1	C6	C5	C7	179.8°	179.8°
C1	C6	C5	H6	180.0°	179.4°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.1°	0.1°
C1	C2	C3	H3	179.9°	180.0°
C2	C1	C6	C5	0.2°	0.6°
C2	C1	C6	H6	179.8°	180.0°
H1	C1	C2	C3	180.0°	180.0°
H1	C1	C2	H2	0.0°	0.1°
H1	C1	C6	C5	179.8°	179.8°
H1	C1	C6	H6	0.2°	0.3°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C2	C3	C4	N10	179.4°	180.0°
H2	C2	C3	C4	179.9°	180.0°
H2	C2	C3	H3	0.1°	0.0°
C3	C4	C5	N10	179.6°	180.0°
C3	C4	C5	C7	180.0°	180.0°
C3	C4	C5	C6	0.1°	0.3°
C3	C4	N10	C8	174.4°	180.0°
C3	C4	N10	C11	1.6°	0.0°
H3	C3	C4	C5	179.9°	180.0°
H3	C3	C4	N10	0.5°	0.0°
C4	C5	C7	C6	179.9°	179.7°
C4	C5	C6	H6	179.8°	180.0°
C4	C5	C7	C8	5.1°	0.0°
C4	C5	C7	H7	113.8°	118.6°
C4	C5	C7	H7A	123.9°	118.8°
C5	C4	N10	C8	5.2°	0.0°
C5	C4	N10	C11	178.8°	180.0°
N10	C4	C5	C7	0.3°	0.0°
N10	C4	C5	C6	179.7°	179.7°
C4	N10	C8	C7	8.4°	0.0°
C4	N10	C8	O9	170.7°	180.0°
C4	N10	C8	C11	175.8°	180.0°
C4	N10	C11	C12	82.6°	85.6°
C4	N10	C11	H11	38.3°	154.4°
C4	N10	C11	H11A	156.4°	34.5°
C7	C5	C6	H6	0.1°	0.4°
C5	C7	C8	H7	118.8°	118.7°
C5	C7	C8	H7A	118.9°	118.7°
C5	C7	H7	H7A	123.4°	122.7°
C5	C7	C8	O9	171.2°	180.0°
C5	C7	C8	N10	7.9°	0.0°
C6	C5	C7	C8	175.0°	179.7°
C6	C5	C7	H7	66.2°	61.0°
C6	C5	C7	H7A	56.2°	61.6°
C8	C7	H7	H7A	123.3°	122.7°
C7	C8	O9	N10	178.9°	180.0°
C7	C8	N10	C11	175.8°	180.0°
H7	C7	C8	O9	69.9°	61.3°
H7	C7	C8	N10	111.0°	118.7°
H7A	C7	C8	O9	52.4°	61.3°
H7A	C7	C8	N10	126.7°	118.7°
O9	C8	N10	C11	5.1°	0.0°
C8	N10	C11	C12	92.8°	94.4°
C8	N10	C11	H11	146.3°	25.6°
C8	N10	C11	H11A	28.2°	145.5°
N10	C11	C12	H11	120.9°	120.0°
N10	C11	C12	H11A	120.9°	120.0°
N10	C11	H11	H11A	117.1°	120.0°
N10	C11	C12	C17	5.9°	2.4°
N10	C11	C12	C13	174.4°	177.3°
C12	C11	H11	H11A	117.1°	120.1°
C11	C12	C17	C13	179.7°	179.7°
C11	C12	C13	C14	179.6°	179.9°
C11	C12	C13	C18	0.5°	0.0°
C11	C12	C17	C16	179.8°	179.7°
C11	C12	C17	H17	0.1°	0.3°
H11	C11	C12	C17	126.8°	117.6°
H11	C11	C12	C13	53.5°	62.7°
H11A	C11	C12	C17	115.0°	122.4°
H11A	C11	C12	C13	64.6°	57.3°
C17	C12	C13	C14	0.0°	0.2°
C17	C12	C13	C18	179.8°	179.7°
C12	C17	C16	C15	0.4°	0.6°
C12	C17	C16	H17	180.0°	179.4°
C12	C17	C16	H16	179.6°	179.7°
C12	C13	C14	C18	179.9°	180.0°
C12	C13	C14	C15	0.1°	0.1°
C12	C13	C14	H14	179.9°	180.0°
C13	C12	C17	C16	0.2°	0.6°
C13	C12	C17	H17	179.8°	180.0°
C12	C13	C18	O19	145.5°	5.8°
C12	C13	C18	O20	34.5°	174.2°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.1°	0.0°
C13	C14	C15	H15	179.9°	180.0°
C14	C13	C18	O19	34.4°	174.2°
C14	C13	C18	O20	145.6°	5.9°
C18	C13	C14	C15	179.8°	180.0°
C18	C13	C14	H14	0.2°	0.1°
C13	C18	O19	O20	180.0°	179.9°
C13	C18	O20	HO20	180.0°	180.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.3°	0.3°
C14	C15	C16	H16	179.7°	180.0°
H14	C14	C15	C16	179.9°	179.9°
H14	C14	C15	H15	0.1°	0.1°
C15	C16	C17	H16	180.0°	179.7°
C15	C16	C17	H17	179.6°	180.0°
H15	C15	C16	C17	179.7°	179.7°
H15	C15	C16	H16	0.3°	0.0°
H16	C16	C17	H17	0.4°	0.3°
O19	C18	O20	HO20	0.0°	0.1°

Release date:	2013-12-04
Definition date:	2013-11-22
Last modified:	2013-11-29
Release status:	REL
Processing site:	EBI