TTT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C3	sing	1.48Å	1.49Å
C1	O7	doub	1.22Å	1.22Å
C1	N2	sing	1.35Å	1.33Å
C3	C10	doub	1.39Å	1.52Å	Aromatic
C3	C13	sing	1.40Å	1.42Å	Aromatic
C8	C11	doub	1.42Å	1.54Å	Aromatic
C8	C14	sing	1.41Å	1.43Å	Aromatic
C8	C5	sing	1.41Å	1.51Å	Aromatic
C9	C12	doub	1.36Å	1.41Å	Aromatic
C9	C4	sing	1.39Å	1.42Å	Aromatic
C10	C16	sing	1.51Å	1.52Å
C10	C17	sing	1.38Å	1.41Å	Aromatic
C11	C12	sing	1.41Å	1.43Å	Aromatic
C11	C18	sing	1.41Å	1.46Å	Aromatic
C13	C19	doub	1.39Å	1.42Å	Aromatic
C14	C20	doub	1.36Å	1.44Å	Aromatic
C19	C21	sing	1.39Å	1.43Å	Aromatic
C19	N01	sing	1.40Å	1.34Å
C20	C22	sing	1.39Å	1.45Å	Aromatic
C21	C17	doub	1.38Å	1.43Å	Aromatic
C22	C18	doub	1.36Å	1.43Å	Aromatic
N2	C6	sing	1.46Å	1.46Å
C6	C01	sing	1.53Å	1.54Å
C6	C5	sing	1.51Å	1.51Å
C5	C4	doub	1.36Å	1.42Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
N01	HN01	sing	0.97Å	1.00Å
N01	HN0A	sing	0.97Å	1.00Å
N2	HN2	sing	0.97Å	1.00Å
C6	H6	sing	1.09Å	1.10Å
C01	H01	sing	1.09Å	1.10Å
C01	H01A	sing	1.09Å	1.10Å
C01	H01B	sing	1.09Å	1.10Å
C18	H18	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C1	O7	115.0°	120.0°
C3	C1	N2	122.2°	120.0°
C1	C3	C10	117.6°	120.1°
C1	C3	C13	122.2°	120.1°
O7	C1	N2	122.8°	120.0°
C1	N2	C6	121.7°	120.0°
C1	N2	HN2	119.1°	120.0°
C10	C3	C13	120.1°	119.8°
C3	C10	C16	120.8°	120.0°
C3	C10	C17	118.4°	120.0°
C3	C13	C19	118.7°	119.7°
C3	C13	H13	120.7°	120.1°
C11	C8	C14	119.8°	119.3°
C11	C8	C5	117.7°	119.4°
C8	C11	C12	119.5°	119.3°
C8	C11	C18	118.5°	119.4°
C14	C8	C5	122.5°	121.3°
C8	C14	C20	119.5°	119.7°
C8	C14	H14	120.3°	120.2°
C8	C5	C6	120.0°	120.2°
C8	C5	C4	117.5°	119.6°
C12	C9	C4	122.9°	121.0°
C9	C12	C11	119.8°	119.6°
C12	C9	H9	118.5°	119.5°
C9	C12	H12	120.1°	120.2°
C9	C4	C5	122.5°	121.0°
C4	C9	H9	118.6°	119.5°
C9	C4	H4	118.8°	119.5°
C16	C10	C17	120.8°	120.0°
C10	C16	H16	109.5°	109.5°
C10	C16	H16A	109.5°	109.5°
C10	C16	H16B	109.4°	109.5°
C10	C17	C21	120.4°	120.2°
C10	C17	H17	119.8°	119.9°
C12	C11	C18	122.0°	121.3°
C11	C12	H12	120.1°	120.2°
C11	C18	C22	119.0°	119.6°
C11	C18	H18	120.5°	120.2°
C13	C19	C21	121.9°	120.0°
C13	C19	N01	119.3°	120.0°
C19	C13	H13	120.6°	120.2°
C14	C20	C22	121.2°	120.9°
C20	C14	H14	120.2°	120.1°
C14	C20	H20	119.4°	119.5°
C21	C19	N01	118.8°	120.0°
C19	C21	C17	120.5°	120.2°
C19	C21	H21	119.8°	119.9°
C19	N01	HN01	109.5°	120.0°
C19	N01	HN0A	109.5°	120.0°
C20	C22	C18	122.0°	121.0°
C22	C20	H20	119.4°	119.5°
C20	C22	H22	119.0°	119.4°
C17	C21	H21	119.8°	119.9°
C21	C17	H17	119.8°	119.9°
C18	C22	H22	119.0°	119.5°
C22	C18	H18	120.5°	120.2°
N2	C6	C01	111.6°	109.5°
N2	C6	C5	109.4°	109.4°
C6	N2	HN2	119.1°	120.0°
N2	C6	H6	108.5°	109.5°
C01	C6	C5	110.7°	109.5°
C01	C6	H6	107.1°	109.5°
C6	C01	H01	109.5°	109.5°
C6	C01	H01A	109.5°	109.5°
C6	C01	H01B	109.5°	109.5°
C6	C5	C4	122.5°	120.2°
C5	C6	H6	109.4°	109.4°
C5	C4	H4	118.7°	119.5°
H16	C16	H16A	109.5°	109.5°
H16	C16	H16B	109.5°	109.5°
H16A	C16	H16B	109.5°	109.4°
HN01	N01	HN0A	109.5°	120.0°
H01	C01	H01A	109.5°	109.5°
H01	C01	H01B	109.4°	109.5°
H01A	C01	H01B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C1	O7	N2	178.9°	179.8°
C1	C3	C10	C13	179.8°	179.8°
C1	C3	C10	C16	0.4°	0.0°
C1	C3	C10	C17	179.7°	180.0°
C1	C3	C13	C19	179.7°	180.0°
C3	C1	N2	C6	178.4°	180.0°
C1	C3	C13	H13	0.3°	0.0°
C3	C1	N2	HN2	1.6°	0.0°
O7	C1	C3	C10	78.0°	6.3°
O7	C1	C3	C13	101.8°	173.4°
O7	C1	N2	C6	0.4°	0.3°
O7	C1	N2	HN2	179.6°	179.8°
N2	C1	C3	C10	100.9°	173.4°
N2	C1	C3	C13	79.3°	6.8°
C1	N2	C6	HN2	180.0°	180.0°
C1	N2	C6	C01	150.9°	87.3°
C1	N2	C6	C5	86.2°	152.7°
C1	N2	C6	H6	33.1°	32.8°
C3	C10	C16	C17	180.0°	180.0°
C10	C3	C13	C19	0.1°	0.2°
C3	C10	C17	C21	0.1°	0.0°
C10	C3	C13	H13	179.9°	179.7°
C3	C10	C16	H16	97.0°	83.2°
C3	C10	C16	H16A	143.0°	156.7°
C3	C10	C16	H16B	23.0°	36.8°
C3	C10	C17	H17	179.9°	180.0°
C13	C3	C10	C16	179.8°	179.7°
C13	C3	C10	C17	0.1°	0.3°
C3	C13	C19	H13	180.0°	180.0°
C3	C13	C19	C21	0.1°	0.0°
C3	C13	C19	N01	180.0°	180.0°
C11	C8	C14	C5	179.8°	179.7°
C8	C11	C12	C9	0.1°	0.0°
C8	C11	C12	C18	179.9°	180.0°
C11	C8	C14	C20	0.0°	0.0°
C8	C11	C18	C22	0.0°	0.1°
C11	C8	C5	C6	179.7°	180.0°
C11	C8	C5	C4	0.2°	0.0°
C8	C11	C12	H12	179.9°	180.0°
C11	C8	C14	H14	180.0°	180.0°
C8	C11	C18	H18	180.0°	180.0°
C14	C8	C11	C12	180.0°	NaN°
C14	C8	C11	C18	0.1°	0.0°
C8	C14	C20	H14	180.0°	180.0°
C8	C14	C20	C22	0.1°	0.0°
C14	C8	C5	C6	0.1°	0.2°
C14	C8	C5	C4	180.0°	179.7°
C8	C14	C20	H20	180.0°	180.0°
C8	C5	C4	C9	0.1°	0.5°
C5	C8	C11	C12	0.1°	0.2°
C5	C8	C11	C18	179.8°	179.8°
C5	C8	C14	C20	179.8°	179.8°
C8	C5	C6	N2	120.6°	153.1°
C8	C5	C6	C01	116.0°	86.9°
C8	C5	C6	C4	179.8°	180.0°
C5	C8	C14	H14	0.2°	0.2°
C8	C5	C6	H6	1.9°	33.1°
C8	C5	C4	H4	179.9°	179.8°
C12	C9	C4	H9	180.0°	179.5°
C9	C12	C11	H12	180.0°	180.0°
C9	C12	C11	C18	179.8°	180.0°
C12	C9	C4	C5	0.1°	0.8°
C12	C9	C4	H4	179.9°	179.9°
C4	C9	C12	C11	0.1°	0.5°
C9	C4	C5	C6	179.7°	179.5°
C9	C4	C5	H4	180.0°	179.3°
C4	C9	C12	H12	179.9°	179.5°
C16	C10	C17	C21	179.9°	180.0°
C10	C16	H16	H16A	120.0°	120.1°
C10	C16	H16	H16B	120.0°	120.0°
C10	C16	H16A	H16B	120.0°	120.0°
C16	C10	C17	H17	0.1°	0.0°
C10	C17	C21	C19	0.1°	0.3°
C10	C17	C21	H17	180.0°	180.0°
C17	C10	C16	H16	82.9°	96.8°
C17	C10	C16	H16A	37.1°	23.3°
C17	C10	C16	H16B	157.1°	143.2°
C10	C17	C21	H21	179.9°	180.0°
C12	C11	C18	C22	179.9°	180.0°
C11	C12	C9	H9	179.9°	180.0°
C12	C11	C18	H18	0.1°	0.0°
C11	C18	C22	C20	0.1°	0.1°
C11	C18	C22	H18	180.0°	179.9°
C18	C11	C12	H12	0.2°	0.0°
C11	C18	C22	H22	179.9°	180.0°
C13	C19	C21	N01	179.9°	180.0°
C13	C19	C21	C17	0.1°	0.3°
C13	C19	C21	H21	179.8°	180.0°
C13	C19	N01	HN01	82.8°	0.0°
C13	C19	N01	HN0A	157.1°	180.0°
C14	C20	C22	H20	180.0°	180.0°
C14	C20	C22	C18	0.1°	0.1°
C14	C20	C22	H22	179.9°	180.0°
C19	C21	C17	H21	180.0°	179.7°
C21	C19	C13	H13	179.9°	180.0°
C19	C21	C17	H17	179.9°	179.7°
C21	C19	N01	HN01	97.1°	180.0°
C21	C19	N01	HN0A	22.9°	0.0°
N01	C19	C21	C17	179.9°	179.7°
N01	C19	C13	H13	0.0°	0.0°
N01	C19	C21	H21	0.1°	0.0°
C19	N01	HN01	HN0A	120.0°	179.9°
C20	C22	C18	H22	180.0°	179.9°
C22	C20	C14	H14	180.0°	180.0°
C20	C22	C18	H18	179.9°	180.0°
C18	C22	C20	H20	179.9°	179.9°
N2	C6	C01	C5	122.2°	120.0°
N2	C6	C01	H6	118.6°	120.0°
N2	C6	C5	H6	118.7°	120.0°
N2	C6	C5	C4	59.6°	27.0°
N2	C6	C01	H01	170.1°	60.0°
N2	C6	C01	H01A	50.1°	180.0°
N2	C6	C01	H01B	69.9°	60.0°
C01	C6	C5	H6	117.9°	120.0°
C01	C6	C5	C4	63.9°	93.0°
C01	C6	N2	HN2	29.1°	92.7°
C6	C01	H01	H01A	120.0°	120.0°
C6	C01	H01	H01B	120.0°	120.0°
C6	C01	H01A	H01B	120.0°	120.0°
C5	C6	N2	HN2	93.8°	27.3°
C5	C6	C01	H01	47.9°	180.0°
C5	C6	C01	H01A	72.1°	60.0°
C5	C6	C01	H01B	167.9°	60.0°
C6	C5	C4	H4	0.3°	0.2°
C5	C4	C9	H9	179.9°	179.7°
C4	C5	C6	H6	178.3°	147.0°
H9	C9	C12	H12	0.1°	0.0°
H9	C9	C4	H4	0.1°	0.5°
H14	C14	C20	H20	0.0°	0.0°
H16	C16	H16A	H16B	120.0°	120.0°
H20	C20	C22	H22	0.1°	0.0°
H21	C21	C17	H17	0.1°	0.0°
H22	C22	C18	H18	0.1°	0.0°
HN2	N2	C6	H6	146.9°	147.3°
H6	C6	C01	H01	71.3°	60.0°
H6	C6	C01	H01A	168.7°	60.0°
H6	C6	C01	H01B	48.7°	NaN°
H01	C01	H01A	H01B	120.0°	120.0°

Definition date:	2008-08-28
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3E9S