HTK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	sing	1.53Å	1.54Å
O11	C11	doub	1.21Å	1.24Å
C13	O13	sing	1.43Å	1.43Å
C13	C12	sing	1.53Å	1.55Å
O9	C9	doub	1.21Å	1.23Å
C11	C12	sing	1.51Å	1.56Å
C11	C10	sing	1.51Å	1.53Å
C2	C1	doub	1.38Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.40Å	1.41Å	Aromatic
C9	C10	sing	1.51Å	1.54Å
C9	C8	sing	1.51Å	1.52Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.47Å	1.56Å
C6	C5	doub	1.40Å	1.40Å	Aromatic
C7	O7	doub	1.21Å	1.22Å
C7	C8	sing	1.51Å	1.54Å
C4	C5	sing	1.38Å	1.38Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
O13	H13	sing	0.97Å	0.95Å
C14	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C13	O13	109.6°	109.5°
C14	C13	C12	115.2°	109.4°
C14	C13	H12	107.3°	109.5°
C13	C14	H14	109.5°	109.5°
C13	C14	H15	109.5°	109.5°
C13	C14	H16	109.4°	109.5°
O11	C11	C12	122.5°	120.0°
O11	C11	C10	118.8°	120.0°
O13	C13	C12	108.7°	109.5°
O13	C13	H12	108.7°	109.5°
C13	O13	H13	109.5°	114.0°
C13	C12	C11	115.8°	109.5°
C13	C12	H10	107.9°	109.5°
C13	C12	H11	107.8°	109.5°
C12	C13	H12	107.2°	109.4°
O9	C9	C10	121.6°	120.0°
O9	C9	C8	118.3°	120.0°
C12	C11	C10	118.7°	120.0°
C11	C12	H10	107.9°	109.4°
C11	C12	H11	107.9°	109.5°
C11	C10	C9	110.3°	109.5°
C11	C10	H8	109.3°	109.5°
C11	C10	H9	109.3°	109.4°
C1	C2	C3	119.3°	120.2°
C2	C1	C6	120.5°	119.8°
C2	C1	H1	119.8°	120.1°
C1	C2	H2	120.4°	119.9°
C2	C3	C4	120.4°	120.4°
C3	C2	H2	120.3°	119.9°
C2	C3	H3	119.8°	119.9°
C1	C6	C7	121.1°	120.2°
C1	C6	C5	119.4°	119.7°
C6	C1	H1	119.8°	120.1°
C10	C9	C8	120.0°	120.0°
C9	C10	H8	109.3°	109.5°
C9	C10	H9	109.2°	109.5°
C9	C8	C7	117.0°	109.5°
C9	C8	H6	107.5°	109.4°
C9	C8	H7	107.5°	109.5°
C3	C4	C5	120.9°	120.1°
C4	C3	H3	119.8°	119.8°
C3	C4	H4	119.5°	119.9°
C7	C6	C5	119.5°	120.2°
C6	C7	O7	119.3°	120.0°
C6	C7	C8	121.1°	120.0°
C6	C5	C4	119.6°	119.8°
C6	C5	H5	120.2°	120.1°
O7	C7	C8	119.1°	120.0°
C7	C8	H6	107.6°	109.4°
C7	C8	H7	107.6°	109.5°
C5	C4	H4	119.6°	119.9°
C4	C5	H5	120.2°	120.1°
H6	C8	H7	109.5°	109.5°
H8	C10	H9	109.5°	109.5°
H10	C12	H11	109.5°	109.4°
H14	C14	H15	109.5°	109.4°
H14	C14	H16	109.5°	109.5°
H15	C14	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C13	O13	C12	126.7°	120.0°
C14	C13	O13	H12	117.0°	120.0°
C14	C13	C12	H12	119.3°	120.0°
C14	C13	C12	C11	49.4°	175.0°
C14	C13	C12	H10	71.5°	65.0°
C14	C13	C12	H11	170.4°	54.9°
C14	C13	O13	H13	180.0°	60.0°
C13	C14	H14	H15	120.0°	120.0°
C13	C14	H14	H16	120.0°	120.0°
C13	C14	H15	H16	120.0°	120.0°
O11	C11	C12	C13	21.0°	0.0°
O11	C11	C12	C10	179.7°	180.0°
O11	C11	C10	C9	58.4°	0.0°
O11	C11	C10	H8	61.7°	120.0°
O11	C11	C10	H9	178.5°	120.0°
O11	C11	C12	H10	99.9°	120.0°
O11	C11	C12	H11	142.0°	120.1°
O13	C13	C12	H12	117.3°	120.0°
O13	C13	C12	C11	172.8°	65.0°
O13	C13	C12	H10	51.9°	55.0°
O13	C13	C12	H11	66.2°	174.9°
O13	C13	C14	H14	180.0°	60.0°
O13	C13	C14	H15	60.0°	180.0°
O13	C13	C14	H16	60.0°	60.0°
C13	C12	C11	H10	120.9°	120.0°
C13	C12	C11	H11	120.9°	120.1°
C13	C12	C11	C10	158.6°	179.9°
C13	C12	H10	H11	117.1°	120.0°
C12	C13	O13	H13	53.3°	60.0°
C12	C13	C14	H14	57.1°	60.0°
C12	C13	C14	H15	177.1°	60.0°
C12	C13	C14	H16	62.9°	180.0°
O9	C9	C10	C11	0.1°	0.0°
O9	C9	C10	C8	176.0°	180.0°
O9	C9	C8	C7	101.1°	0.1°
O9	C9	C8	H6	137.8°	120.0°
O9	C9	C8	H7	20.0°	120.0°
O9	C9	C10	H8	120.1°	120.0°
O9	C9	C10	H9	120.2°	120.0°
C12	C11	C10	C9	121.3°	180.0°
C12	C11	C10	H8	118.6°	60.0°
C12	C11	C10	H9	1.2°	60.0°
C11	C12	H10	H11	117.1°	120.0°
C11	C12	C13	H12	69.9°	55.0°
C11	C10	C9	H8	120.1°	120.0°
C11	C10	C9	H9	120.1°	120.0°
C11	C10	C9	C8	176.0°	180.0°
C11	C10	H8	H9	119.6°	120.0°
C10	C11	C12	H10	80.4°	60.0°
C10	C11	C12	H11	37.7°	60.0°
C1	C2	C3	H2	180.0°	180.0°
C2	C1	C6	H1	180.0°	179.8°
C1	C2	C3	C4	0.3°	0.0°
C2	C1	C6	C7	179.5°	179.7°
C2	C1	C6	C5	0.6°	0.0°
C1	C2	C3	H3	179.7°	180.0°
C3	C2	C1	C6	0.8°	0.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	1.7°	0.1°
C3	C2	C1	H1	179.2°	179.8°
C2	C3	C4	H4	178.3°	180.0°
C1	C6	C7	C5	178.9°	179.7°
C1	C6	C7	O7	129.2°	0.0°
C1	C6	C7	C8	59.4°	179.9°
C1	C6	C5	C4	0.8°	0.0°
C6	C1	C2	H2	179.2°	180.0°
C1	C6	C5	H5	179.2°	180.0°
C10	C9	C8	C7	82.8°	180.0°
C10	C9	C8	H6	38.3°	60.0°
C10	C9	C8	H7	156.1°	60.0°
C9	C10	H8	H9	119.6°	120.0°
C9	C8	C7	C6	125.8°	180.0°
C9	C8	C7	O7	62.8°	0.1°
C9	C8	C7	H6	121.1°	119.9°
C9	C8	C7	H7	121.1°	120.1°
C9	C8	H6	H7	116.6°	120.0°
C8	C9	C10	H8	63.9°	60.0°
C8	C9	C10	H9	55.8°	60.0°
C3	C4	C5	C6	1.9°	0.1°
C3	C4	C5	H4	180.0°	179.9°
C4	C3	C2	H2	179.7°	180.0°
C3	C4	C5	H5	178.1°	179.9°
C6	C7	O7	C8	171.6°	179.9°
C7	C6	C5	C4	178.1°	179.7°
C7	C6	C1	H1	0.6°	0.0°
C7	C6	C5	H5	1.9°	0.3°
C6	C7	C8	H6	113.1°	60.1°
C6	C7	C8	H7	4.7°	59.9°
C5	C6	C7	O7	51.9°	179.7°
C5	C6	C7	C8	119.5°	0.2°
C6	C5	C4	H5	180.0°	180.0°
C5	C6	C1	H1	179.4°	179.7°
C6	C5	C4	H4	178.1°	180.0°
O7	C7	C8	H6	58.3°	120.0°
O7	C7	C8	H7	176.1°	120.0°
C7	C8	H6	H7	116.6°	120.0°
C5	C4	C3	H3	178.3°	180.0°
H1	C1	C2	H2	0.8°	0.3°
H2	C2	C3	H3	0.3°	0.1°
H3	C3	C4	H4	1.7°	0.1°
H4	C4	C5	H5	1.9°	0.0°
H10	C12	C13	H12	169.2°	175.0°
H11	C12	C13	H12	51.1°	65.0°
H12	C13	O13	H13	63.0°	180.0°
H12	C13	C14	H14	62.1°	180.0°
H12	C13	C14	H15	57.9°	60.0°
H12	C13	C14	H16	177.9°	60.0°
H14	C14	H15	H16	120.0°	120.0°

Release date:	2013-10-30
Definition date:	2013-04-04
Last modified:	2013-10-25
Release status:	REL
Processing site:	PDBJ
Derived from:	3W8Z