TSK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	N1	sing	1.34Å	1.36Å
N1	C5	sing	1.34Å	1.35Å
N1	HN1	sing	0.97Å	1.00Å
O7	C2	doub	1.22Å	1.28Å
C3	C2	sing	1.48Å	1.48Å
C8	C3	sing	1.47Å	1.50Å
C3	C4	doub	1.39Å	1.47Å
C4	C13	sing	1.47Å	1.46Å
C4	C5	sing	1.48Å	1.45Å
C5	O6	doub	1.21Å	1.27Å
C12	C8	doub	1.36Å	1.39Å	Aromatic
C9	C8	sing	1.48Å	1.50Å	Aromatic
C10	C9	sing	1.40Å	1.37Å	Aromatic
C9	C18	doub	1.39Å	1.39Å	Aromatic
C21	C10	doub	1.39Å	1.38Å	Aromatic
O11	C10	sing	1.35Å	1.40Å	Aromatic
O11	C12	sing	1.34Å	1.48Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C17	C13	sing	1.47Å	1.44Å	Aromatic
C13	C14	doub	1.36Å	1.37Å	Aromatic
N15	C14	sing	1.36Å	1.34Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C16	N15	sing	1.38Å	1.34Å	Aromatic
N15	C26	sing	1.47Å	1.47Å
C17	C16	doub	1.40Å	1.38Å	Aromatic
C25	C16	sing	1.39Å	1.36Å	Aromatic
C22	C17	sing	1.39Å	1.37Å	Aromatic
C19	C18	sing	1.38Å	1.40Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C20	C19	doub	1.39Å	1.40Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C21	C20	sing	1.38Å	1.40Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
O32	C21	sing	1.36Å	1.38Å
C23	C22	doub	1.38Å	1.37Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
F30	C23	sing	1.35Å	1.34Å
C23	C24	sing	1.39Å	1.38Å	Aromatic
I31	C24	sing	2.10Å	2.09Å
C24	C25	doub	1.38Å	1.39Å	Aromatic
C25	H25	sing	1.08Å	1.08Å
C26	H26	sing	1.09Å	1.10Å
C26	H26A	sing	1.09Å	1.10Å
C26	H26B	sing	1.09Å	1.10Å
C33	O32	sing	1.43Å	1.43Å
C33	H33	sing	1.09Å	1.10Å
C33	H33A	sing	1.09Å	1.10Å
C33	H33B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C5	104.7°	110.6°
C2	N1	HN1	127.6°	124.7°
N1	C2	O7	122.6°	125.7°
N1	C2	C3	114.5°	108.7°
C5	N1	HN1	127.7°	124.7°
N1	C5	C4	114.3°	108.6°
N1	C5	O6	123.9°	125.7°
O7	C2	C3	122.8°	125.6°
C2	C3	C8	123.2°	127.0°
C2	C3	C4	101.9°	106.1°
C8	C3	C4	134.6°	126.9°
C3	C8	C12	117.3°	127.1°
C3	C8	C9	129.8°	127.1°
C3	C4	C13	133.0°	127.0°
C3	C4	C5	104.4°	106.1°
C13	C4	C5	122.1°	127.0°
C4	C13	C17	126.5°	126.7°
C4	C13	C14	122.6°	126.7°
C4	C5	O6	121.7°	125.7°
C12	C8	C9	113.0°	105.8°
C8	C12	O11	103.1°	109.8°
C8	C12	H12	128.5°	125.1°
C8	C9	C10	102.4°	105.5°
C8	C9	C18	137.7°	134.2°
C10	C9	C18	119.9°	120.3°
C9	C10	C21	122.7°	119.3°
C9	C10	O11	113.1°	107.7°
C9	C18	C19	118.3°	119.8°
C9	C18	H18	120.9°	120.1°
C21	C10	O11	124.2°	133.0°
C10	C21	C20	118.4°	119.8°
C10	C21	O32	117.2°	120.1°
C10	O11	C12	108.5°	111.2°
O11	C12	H12	128.5°	125.1°
C17	C13	C14	110.8°	106.5°
C13	C17	C16	101.9°	106.0°
C13	C17	C22	132.3°	133.9°
C13	C14	N15	105.4°	109.7°
C13	C14	H14	127.3°	125.2°
N15	C14	H14	127.3°	125.2°
C14	N15	C16	111.3°	110.3°
C14	N15	C26	123.9°	124.8°
C16	N15	C26	124.7°	124.9°
N15	C16	C17	110.5°	107.5°
N15	C16	C25	131.8°	133.1°
N15	C26	H26	109.5°	109.5°
N15	C26	H26A	109.4°	109.4°
N15	C26	H26B	109.5°	109.5°
C17	C16	C25	117.7°	119.4°
C16	C17	C22	125.8°	120.1°
C16	C25	C24	117.6°	120.0°
C16	C25	H25	121.2°	120.0°
C17	C22	C23	116.1°	119.7°
C17	C22	H22	122.0°	120.1°
C19	C18	H18	120.9°	120.1°
C18	C19	C20	121.2°	120.2°
C18	C19	H19	119.4°	119.9°
C20	C19	H19	119.4°	119.8°
C19	C20	C21	119.5°	120.6°
C19	C20	H20	120.3°	119.7°
C21	C20	H20	120.2°	119.7°
C20	C21	O32	124.4°	120.1°
C21	O32	C33	123.2°	117.0°
C23	C22	H22	121.9°	120.2°
C22	C23	F30	121.2°	119.9°
C22	C23	C24	119.2°	120.2°
F30	C23	C24	119.6°	119.9°
C23	C24	I31	118.2°	119.7°
C23	C24	C25	123.5°	120.6°
I31	C24	C25	118.3°	119.7°
C24	C25	H25	121.2°	120.0°
H26	C26	H26A	109.5°	109.4°
H26	C26	H26B	109.5°	109.5°
H26A	C26	H26B	109.5°	109.5°
O32	C33	H33	109.5°	109.5°
O32	C33	H33A	109.5°	109.5°
O32	C33	H33B	109.5°	109.5°
H33	C33	H33A	109.5°	109.4°
H33	C33	H33B	109.5°	109.4°
H33A	C33	H33B	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C5	HN1	180.0°	179.6°
N1	C2	O7	C3	177.7°	179.9°
N1	C2	C3	C8	177.5°	179.9°
N1	C2	C3	C4	3.8°	0.0°
C2	N1	C5	C4	1.6°	0.1°
C2	N1	C5	O6	179.6°	179.8°
C5	N1	C2	O7	179.4°	180.0°
C5	N1	C2	C3	1.5°	0.1°
N1	C5	C4	C3	4.0°	0.1°
N1	C5	C4	C13	176.8°	180.0°
N1	C5	C4	O6	178.1°	179.9°
HN1	N1	C2	O7	0.6°	0.4°
HN1	N1	C2	C3	178.4°	179.6°
HN1	N1	C5	C4	178.4°	179.7°
HN1	N1	C5	O6	0.4°	0.2°
O7	C2	C3	C8	4.6°	0.0°
O7	C2	C3	C4	178.3°	179.9°
C2	C3	C8	C4	171.3°	180.0°
C2	C3	C4	C13	175.9°	180.0°
C2	C3	C4	C5	4.3°	0.0°
C2	C3	C8	C12	41.4°	105.3°
C2	C3	C8	C9	138.6°	75.0°
C8	C3	C4	C13	11.5°	0.0°
C8	C3	C4	C5	176.8°	180.0°
C3	C8	C12	C9	180.0°	179.7°
C3	C8	C9	C10	179.6°	180.0°
C3	C8	C9	C18	0.7°	0.1°
C3	C8	C12	O11	180.0°	179.9°
C3	C8	C12	H12	0.0°	0.3°
C3	C4	C13	C5	170.5°	180.0°
C3	C4	C5	O6	177.9°	179.8°
C4	C3	C8	C12	129.9°	74.7°
C4	C3	C8	C9	50.1°	105.0°
C3	C4	C13	C17	31.0°	105.3°
C3	C4	C13	C14	145.5°	75.1°
C13	C4	C5	O6	5.1°	0.2°
C4	C13	C17	C14	176.8°	179.7°
C4	C13	C14	N15	178.2°	179.9°
C4	C13	C14	H14	1.8°	0.1°
C4	C13	C17	C16	178.0°	179.9°
C4	C13	C17	C22	3.5°	0.1°
C5	C4	C13	C17	158.6°	74.7°
C5	C4	C13	C14	25.0°	104.9°
C12	C8	C9	C10	0.3°	0.3°
C12	C8	C9	C18	179.3°	179.8°
C8	C12	O11	C10	0.4°	0.4°
C8	C12	O11	H12	180.0°	179.6°
C8	C9	C10	C18	179.2°	180.0°
C8	C9	C10	C21	179.9°	180.0°
C8	C9	C10	O11	0.6°	0.0°
C9	C8	C12	O11	0.1°	0.4°
C9	C8	C12	H12	180.0°	180.0°
C8	C9	C18	C19	179.0°	180.0°
C8	C9	C18	H18	1.0°	0.0°
C9	C10	C21	O11	179.5°	180.0°
C9	C10	O11	C12	0.7°	0.3°
C10	C9	C18	C19	0.1°	0.0°
C10	C9	C18	H18	179.9°	180.0°
C9	C10	C21	C20	0.6°	0.0°
C9	C10	C21	O32	179.5°	180.0°
C18	C9	C10	C21	0.6°	0.0°
C18	C9	C10	O11	179.8°	180.0°
C9	C18	C19	H18	180.0°	180.0°
C9	C18	C19	C20	0.4°	0.0°
C9	C18	C19	H19	179.6°	180.0°
C21	C10	O11	C12	179.8°	179.8°
C10	C21	C20	C19	0.1°	0.0°
C10	C21	C20	O32	179.9°	180.0°
C10	C21	C20	H20	180.0°	180.0°
C10	C21	O32	C33	164.7°	180.0°
C10	O11	C12	H12	179.6°	180.0°
O11	C10	C21	C20	179.9°	180.0°
O11	C10	C21	O32	0.0°	0.1°
C17	C13	C14	N15	1.3°	0.3°
C17	C13	C14	H14	178.8°	179.8°
C13	C17	C16	N15	0.7°	0.4°
C13	C17	C16	C22	178.6°	179.9°
C13	C17	C16	C25	179.2°	179.8°
C13	C17	C22	C23	179.0°	180.0°
C13	C17	C22	H22	1.0°	0.1°
C13	C14	N15	H14	180.0°	179.9°
C13	C14	N15	C16	0.8°	0.0°
C13	C14	N15	C26	179.5°	179.9°
C14	C13	C17	C16	1.2°	0.4°
C14	C13	C17	C22	179.6°	179.7°
C14	N15	C16	C26	179.7°	180.0°
C14	N15	C16	C17	0.0°	0.2°
C14	N15	C16	C25	180.0°	180.0°
C14	N15	C26	H26	180.0°	90.0°
C14	N15	C26	H26A	60.0°	150.0°
C14	N15	C26	H26B	60.0°	30.0°
H14	C14	N15	C16	179.2°	180.0°
H14	C14	N15	C26	0.5°	0.0°
N15	C16	C17	C25	180.0°	179.8°
N15	C16	C17	C22	179.3°	179.7°
N15	C16	C25	C24	179.5°	179.3°
N15	C16	C25	H25	0.5°	0.1°
C16	N15	C26	H26	0.3°	90.0°
C16	N15	C26	H26A	120.3°	29.9°
C16	N15	C26	H26B	119.7°	150.0°
C26	N15	C16	C17	179.7°	179.8°
C26	N15	C16	C25	0.3°	0.1°
N15	C26	H26	H26A	120.0°	119.9°
N15	C26	H26	H26B	120.0°	120.0°
N15	C26	H26A	H26B	120.0°	120.0°
C16	C17	C22	C23	0.9°	0.2°
C16	C17	C22	H22	179.1°	179.9°
C17	C16	C25	C24	0.4°	0.4°
C17	C16	C25	H25	179.6°	179.8°
C25	C16	C17	C22	0.7°	0.0°
C16	C25	C24	C23	0.5°	0.5°
C16	C25	C24	I31	179.0°	179.8°
C16	C25	C24	H25	180.0°	179.5°
C17	C22	C23	H22	180.0°	179.9°
C17	C22	C23	F30	179.2°	180.0°
C17	C22	C23	C24	0.9°	0.1°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	C21	0.5°	0.0°
C18	C19	C20	H20	179.5°	180.0°
H18	C18	C19	C20	179.6°	180.0°
H18	C18	C19	H19	0.4°	0.0°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	O32	179.9°	180.0°
H19	C19	C20	C21	179.5°	180.0°
H19	C19	C20	H20	0.5°	0.0°
C20	C21	O32	C33	15.1°	0.1°
H20	C20	C21	O32	0.1°	0.0°
C21	O32	C33	H33	180.0°	60.0°
C21	O32	C33	H33A	60.0°	180.0°
C21	O32	C33	H33B	60.0°	60.0°
C22	C23	F30	C24	179.9°	179.9°
C22	C23	C24	I31	179.3°	180.0°
C22	C23	C24	C25	0.8°	0.3°
H22	C22	C23	F30	0.9°	0.1°
H22	C22	C23	C24	179.1°	180.0°
F30	C23	C24	I31	0.8°	0.1°
F30	C23	C24	C25	179.3°	179.6°
C23	C24	I31	C25	178.5°	179.7°
C23	C24	C25	H25	179.5°	180.0°
I31	C24	C25	H25	1.0°	0.3°
H26	C26	H26A	H26B	120.0°	120.0°
O32	C33	H33	H33A	120.0°	120.0°
O32	C33	H33	H33B	120.0°	120.0°
O32	C33	H33A	H33B	120.0°	120.1°
H33	C33	H33A	H33B	120.0°	119.9°

Definition date:	2011-06-09
Last modified:	2011-07-29
Release status:	REL
Processing site:	RCSB
Derived from:	3SD0