JPL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C15	sing	1.53Å	1.70Å
C14	C19	sing	1.53Å	1.76Å
C15	C16	sing	1.53Å	1.46Å
C16	C17	sing	1.53Å	1.37Å
C19	C13	sing	1.53Å	1.35Å
C13	C17	sing	1.53Å	1.38Å
C13	C18	sing	1.53Å	1.51Å
C18	C6	sing	1.51Å	1.51Å
C5	C4	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
C6	C1	doub	1.38Å	1.39Å	Aromatic
C10	C9	doub	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.40Å	Aromatic
C9	C8	sing	1.39Å	1.40Å	Aromatic
CL5	C11	sing	1.74Å	1.54Å
C11	C12	doub	1.38Å	1.41Å	Aromatic
C3	O1	sing	1.36Å	1.39Å
C3	C2	doub	1.39Å	1.39Å	Aromatic
C1	C2	sing	1.39Å	1.40Å	Aromatic
C8	O1	sing	1.36Å	1.37Å
C8	C7	doub	1.39Å	1.40Å	Aromatic
C2	O2	sing	1.36Å	1.35Å
C12	C7	sing	1.38Å	1.42Å	Aromatic
C7	CL1	sing	1.74Å	1.52Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C9	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C16	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.09Å	1.10Å
C18	H10	sing	1.09Å	1.10Å
C18	H11	sing	1.09Å	1.10Å
C19	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.09Å	1.10Å
O2	H14	sing	0.97Å	0.95Å
C1	H15	sing	1.08Å	1.08Å
C14	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C17	H18	sing	1.09Å	1.10Å
C13	H19	sing	1.09Å	1.10Å
C17	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C14	C19	96.8°	109.4°
C14	C15	C16	91.7°	109.5°
C14	C15	H6	113.7°	109.5°
C14	C15	H7	113.7°	109.5°
C15	C14	H16	112.6°	109.5°
C15	C14	H17	112.6°	109.4°
C14	C19	C13	106.9°	109.5°
C14	C19	H12	110.1°	109.5°
C14	C19	H13	110.1°	109.5°
C19	C14	H16	112.5°	109.5°
C19	C14	H17	112.5°	109.5°
C15	C16	C17	124.8°	109.4°
C16	C15	H6	113.7°	109.4°
C16	C15	H7	113.7°	109.5°
C15	C16	H8	105.5°	109.5°
C15	C16	H9	105.5°	109.5°
C16	C17	C13	123.2°	109.5°
C17	C16	H8	105.5°	109.5°
C17	C16	H9	105.5°	109.5°
C16	C17	H18	105.9°	109.5°
C16	C17	H20	105.9°	109.5°
C19	C13	C17	115.3°	109.5°
C19	C13	C18	118.7°	109.5°
C13	C19	H12	110.1°	109.4°
C13	C19	H13	110.1°	109.5°
C19	C13	H19	92.6°	109.4°
C17	C13	C18	125.5°	109.5°
C13	C17	H18	105.9°	109.5°
C17	C13	H19	92.6°	109.5°
C13	C17	H20	105.9°	109.5°
C13	C18	C6	117.1°	109.5°
C13	C18	H10	107.5°	109.5°
C13	C18	H11	107.5°	109.4°
C18	C13	H19	92.4°	109.5°
C18	C6	C5	119.1°	119.9°
C18	C6	C1	121.2°	119.9°
C6	C18	H10	107.5°	109.5°
C6	C18	H11	107.5°	109.4°
C4	C5	C6	120.3°	120.2°
C5	C4	C3	120.7°	120.0°
C5	C4	H1	119.7°	120.0°
C4	C5	H2	119.8°	119.9°
C5	C6	C1	119.6°	120.2°
C6	C5	H2	119.8°	119.9°
C4	C3	O1	120.9°	120.0°
C4	C3	C2	118.7°	119.9°
C3	C4	H1	119.6°	120.1°
C6	C1	C2	119.2°	119.9°
C6	C1	H15	120.4°	120.0°
C9	C10	C11	121.2°	120.1°
C10	C9	C8	120.4°	119.9°
C10	C9	H3	119.8°	120.0°
C9	C10	H4	119.4°	119.9°
C10	C11	CL5	119.1°	120.0°
C10	C11	C12	117.8°	120.1°
C11	C10	H4	119.4°	120.0°
C9	C8	O1	120.6°	120.0°
C9	C8	C7	119.9°	119.9°
C8	C9	H3	119.8°	120.0°
CL5	C11	C12	123.1°	119.9°
C11	C12	C7	121.7°	120.0°
C11	C12	H5	119.1°	120.0°
O1	C3	C2	120.4°	120.1°
C3	O1	C8	123.3°	118.0°
C3	C2	C1	121.4°	119.9°
C3	C2	O2	118.7°	120.1°
C1	C2	O2	119.9°	120.0°
C2	C1	H15	120.4°	120.0°
O1	C8	C7	119.5°	120.1°
C8	C7	C12	119.0°	119.9°
C8	C7	CL1	119.2°	120.0°
C2	O2	H14	109.5°	114.1°
C12	C7	CL1	121.9°	120.0°
C7	C12	H5	119.2°	120.0°
H6	C15	H7	109.5°	109.4°
H8	C16	H9	109.5°	109.5°
H10	C18	H11	109.5°	109.5°
H12	C19	H13	109.4°	109.5°
H16	C14	H17	109.5°	109.5°
H18	C17	H20	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C14	C19	H16	117.9°	120.0°
C15	C14	C19	H17	117.9°	120.0°
C14	C15	C16	H6	116.9°	120.0°
C14	C15	C16	H7	116.9°	120.1°
C14	C15	C16	C17	55.9°	60.1°
C15	C14	C19	C13	76.3°	60.0°
C14	C15	H6	H7	128.4°	120.1°
C14	C15	C16	H8	178.0°	180.0°
C14	C15	C16	H9	66.1°	60.0°
C15	C14	C19	H12	164.1°	60.0°
C15	C14	C19	H13	43.4°	180.0°
C15	C14	H16	H17	126.0°	120.0°
C19	C14	C15	C16	72.0°	60.0°
C14	C19	C13	H12	119.6°	120.0°
C14	C19	C13	H13	119.6°	120.0°
C14	C19	C13	C17	42.4°	60.0°
C14	C19	C13	C18	145.8°	180.0°
C19	C14	C15	H6	44.9°	180.0°
C19	C14	C15	H7	171.1°	60.0°
C14	C19	H12	H13	121.2°	120.0°
C19	C14	H16	H17	125.9°	120.0°
C14	C19	C13	H19	51.7°	60.0°
C15	C16	C17	H8	122.1°	120.0°
C15	C16	C17	H9	122.0°	120.0°
C15	C16	C17	C13	24.5°	60.0°
C16	C15	H6	H7	128.4°	120.0°
C15	C16	H8	H9	113.1°	120.0°
C16	C15	C14	H16	45.8°	59.9°
C16	C15	C14	H17	170.1°	180.0°
C15	C16	C17	H18	97.4°	60.0°
C15	C16	C17	H20	146.3°	180.0°
C16	C17	C13	C19	14.5°	60.0°
C16	C17	C13	H18	121.9°	120.0°
C16	C17	C13	H20	121.9°	120.0°
C16	C17	C13	C18	174.5°	180.0°
C17	C16	C15	H6	61.0°	180.0°
C17	C16	C15	H7	172.8°	60.0°
C17	C16	H8	H9	113.1°	120.0°
C16	C17	H18	H20	113.8°	120.0°
C16	C17	C13	H19	79.7°	60.0°
C19	C13	C17	C18	171.1°	120.0°
C19	C13	C17	H19	94.1°	119.9°
C19	C13	C18	H19	94.3°	120.0°
C19	C13	C18	C6	174.8°	175.0°
C19	C13	C18	H10	53.7°	65.0°
C19	C13	C18	H11	64.1°	55.0°
C13	C19	H12	H13	121.2°	120.0°
C13	C19	C14	H16	41.6°	60.0°
C13	C19	C14	H17	165.8°	179.9°
C19	C13	C17	H18	107.4°	60.1°
C19	C13	C17	H20	136.3°	180.0°
C17	C13	C18	H19	94.9°	120.0°
C17	C13	C18	C6	14.4°	65.0°
C13	C17	C16	H8	146.6°	180.0°
C13	C17	C16	H9	97.6°	60.0°
C17	C13	C18	H10	135.5°	55.0°
C17	C13	C18	H11	106.7°	175.0°
C17	C13	C19	H12	162.0°	60.0°
C17	C13	C19	H13	77.2°	180.0°
C13	C17	H18	H20	113.8°	120.0°
C13	C18	C6	H10	121.1°	120.0°
C13	C18	C6	H11	121.1°	119.9°
C13	C18	C6	C5	88.8°	90.0°
C13	C18	C6	C1	93.9°	90.3°
C13	C18	H10	H11	116.5°	120.0°
C18	C13	C19	H12	26.2°	60.0°
C18	C13	C19	H13	94.5°	60.0°
C18	C13	C17	H18	63.6°	60.0°
C18	C13	C17	H20	52.6°	60.0°
C18	C6	C5	C4	178.6°	180.0°
C18	C6	C5	C1	177.3°	179.8°
C18	C6	C1	C2	178.5°	179.7°
C18	C6	C5	H2	1.4°	0.0°
C6	C18	H10	H11	116.5°	120.0°
C18	C6	C1	H15	1.5°	0.0°
C6	C18	C13	H19	80.5°	55.0°
C4	C5	C6	H2	180.0°	180.0°
C5	C4	C3	H1	180.0°	179.9°
C4	C5	C6	C1	1.3°	0.3°
C5	C4	C3	O1	179.5°	179.9°
C5	C4	C3	C2	0.8°	0.0°
C6	C5	C4	C3	0.3°	0.0°
C5	C6	C1	C2	1.3°	0.5°
C6	C5	C4	H1	179.7°	180.0°
C5	C6	C18	H10	32.3°	150.0°
C5	C6	C18	H11	150.1°	30.0°
C5	C6	C1	H15	178.7°	179.8°
C4	C3	O1	C2	178.7°	179.9°
C4	C3	C2	C1	0.8°	0.3°
C4	C3	O1	C8	80.3°	99.1°
C4	C3	C2	O2	180.0°	179.9°
C3	C4	C5	H2	179.7°	180.0°
C6	C1	C2	C3	0.2°	0.5°
C6	C1	C2	H15	180.0°	179.7°
C6	C1	C2	O2	179.0°	179.8°
C1	C6	C5	H2	178.7°	179.7°
C1	C6	C18	H10	145.0°	29.8°
C1	C6	C18	H11	27.2°	149.8°
C9	C10	C11	H4	180.0°	180.0°
C10	C9	C8	H3	180.0°	180.0°
C9	C10	C11	CL5	178.8°	180.0°
C9	C10	C11	C12	0.2°	0.3°
C10	C9	C8	O1	178.6°	180.0°
C10	C9	C8	C7	0.2°	0.1°
C11	C10	C9	C8	0.1°	0.0°
C10	C11	CL5	C12	178.9°	179.8°
C10	C11	C12	C7	0.4°	0.5°
C11	C10	C9	H3	179.9°	180.0°
C10	C11	C12	H5	179.6°	180.0°
C9	C8	O1	C3	4.7°	5.6°
C9	C8	O1	C7	178.8°	179.9°
C9	C8	C7	C12	0.0°	0.3°
C9	C8	C7	CL1	179.5°	180.0°
C8	C9	C10	H4	179.9°	180.0°
CL5	C11	C12	C7	178.5°	179.7°
CL5	C11	C10	H4	1.2°	0.0°
CL5	C11	C12	H5	1.5°	0.2°
C11	C12	C7	C8	0.3°	0.6°
C11	C12	C7	H5	180.0°	179.5°
C11	C12	C7	CL1	179.2°	179.8°
C12	C11	C10	H4	179.8°	179.8°
O1	C3	C2	C1	179.6°	179.7°
C3	O1	C8	C7	174.1°	174.3°
O1	C3	C2	O2	1.2°	0.0°
O1	C3	C4	H1	0.5°	0.0°
C3	C2	C1	O2	179.2°	179.7°
C2	C3	O1	C8	100.9°	81.0°
C2	C3	C4	H1	179.2°	180.0°
C3	C2	O2	H14	180.0°	90.0°
C3	C2	C1	H15	179.8°	179.8°
C1	C2	O2	H14	0.8°	89.7°
O1	C8	C7	C12	178.8°	179.8°
O1	C8	C7	CL1	0.8°	0.1°
O1	C8	C9	H3	1.4°	0.0°
C8	C7	C12	CL1	179.5°	179.7°
C7	C8	C9	H3	179.8°	179.9°
C8	C7	C12	H5	179.7°	179.9°
O2	C2	C1	H15	1.0°	0.1°
CL1	C7	C12	H5	0.8°	0.2°
H1	C4	C5	H2	0.3°	0.1°
H3	C9	C10	H4	0.1°	0.0°
H6	C15	C16	H8	61.1°	60.0°
H6	C15	C16	H9	177.0°	60.0°
H6	C15	C14	H16	162.7°	60.0°
H6	C15	C14	H17	73.0°	60.0°
H7	C15	C16	H8	65.1°	59.9°
H7	C15	C16	H9	50.8°	179.9°
H7	C15	C14	H16	71.1°	180.0°
H7	C15	C14	H17	53.2°	60.0°
H8	C16	C17	H18	24.6°	60.0°
H8	C16	C17	H20	91.6°	60.0°
H9	C16	C17	H18	140.5°	180.0°
H9	C16	C17	H20	24.3°	60.0°
H10	C18	C13	H19	40.6°	175.0°
H11	C18	C13	H19	158.4°	65.0°
H12	C19	C14	H16	78.0°	180.0°
H12	C19	C14	H17	46.2°	60.0°
H12	C19	C13	H19	67.9°	NaN°
H13	C19	C14	H16	161.3°	60.0°
H13	C19	C14	H17	74.5°	60.0°
H13	C19	C13	H19	171.3°	60.0°
H18	C17	C13	H19	158.4°	180.0°
H19	C13	C17	H20	42.2°	60.0°

Definition date:	2008-12-30
Last modified:	2015-05-19
Release status:	REL
Processing site:	RCSB
Derived from:	3FNG