IBB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C4	sing	1.51Å	1.46Å
C1	N1	sing	1.47Å	1.38Å
C1	N2	sing	1.48Å	1.38Å
C1	H1	sing	1.09Å	1.11Å
C2	C3	sing	1.55Å	1.54Å
C2	N1	sing	1.48Å	1.45Å
C2	H21A	sing	1.09Å	1.12Å
C2	H22	sing	1.09Å	1.11Å
C3	N2	sing	1.49Å	1.47Å
C3	H31	sing	1.09Å	1.11Å
C3	H32	sing	1.09Å	1.12Å
C4	C5	sing	1.39Å	1.41Å	Aromatic
C4	C9	doub	1.38Å	1.41Å	Aromatic
C5	C6	doub	1.38Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C7	sing	1.40Å	1.41Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	C8	doub	1.41Å	1.40Å	Aromatic
C7	N4	sing	1.36Å	1.37Å	Aromatic
C8	C9	sing	1.39Å	1.39Å	Aromatic
C8	N3	sing	1.38Å	1.35Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C22	sing	1.48Å	1.42Å	Aromatic
C10	N3	sing	1.37Å	1.36Å	Aromatic
C10	N4	doub	1.31Å	1.30Å	Aromatic
C11	C12	doub	1.41Å	1.41Å	Aromatic
C11	C23	sing	1.38Å	1.39Å	Aromatic
C11	N6	sing	1.38Å	1.37Å	Aromatic
C12	C13	sing	1.40Å	1.40Å	Aromatic
C12	N5	sing	1.35Å	1.35Å	Aromatic
C13	C14	doub	1.36Å	1.41Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C22	sing	1.40Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	sing	1.48Å	1.47Å	Aromatic
C15	N5	doub	1.31Å	1.31Å	Aromatic
C15	N6	sing	1.37Å	1.38Å	Aromatic
C16	C17	sing	1.40Å	1.37Å	Aromatic
C16	C21	doub	1.40Å	1.40Å	Aromatic
C17	C18	doub	1.38Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	C19	sing	1.39Å	1.39Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C19	C20	doub	1.39Å	1.38Å	Aromatic
C19	O1	sing	1.36Å	1.37Å
C20	C21	sing	1.38Å	1.39Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	H21	sing	1.08Å	1.10Å
C22	C23	doub	1.39Å	1.40Å	Aromatic
C23	H23	sing	1.08Å	1.10Å
N1	HN1	sing	1.01Å	1.02Å
N2	HN2	sing	1.01Å	1.02Å
N3	HN3	sing	0.97Å	1.02Å
N6	HN6	sing	0.97Å	1.02Å
O1	HO1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C1	N1	125.6°	109.8°
C4	C1	N2	126.4°	109.8°
C4	C1	H1	5.2°	109.8°
C1	C4	C5	118.7°	119.7°
C1	C4	C9	122.3°	119.8°
N1	C1	N2	108.0°	107.9°
N1	C1	H1	128.1°	109.7°
C1	N1	C2	112.9°	107.0°
C1	N1	HN1	111.0°	106.7°
N2	C1	H1	123.7°	109.8°
C1	N2	C3	111.1°	104.6°
C1	N2	HN2	111.6°	106.7°
C3	C2	N1	102.3°	103.5°
C3	C2	H21A	114.9°	110.7°
C3	C2	H22	115.0°	110.6°
C2	C3	N2	104.4°	102.1°
C2	C3	H31	114.2°	110.8°
C2	C3	H32	114.1°	110.8°
N1	C2	H21A	114.9°	110.6°
N1	C2	H22	115.0°	110.6°
C2	N1	HN1	110.9°	106.7°
H21A	C2	H22	95.5°	110.7°
N2	C3	H31	114.1°	111.0°
N2	C3	H32	114.1°	110.9°
C3	N2	HN2	111.6°	106.7°
H31	C3	H32	96.3°	111.0°
C5	C4	C9	118.9°	120.4°
C4	C5	C6	119.8°	120.5°
C4	C5	H5	119.9°	119.8°
C4	C9	C8	119.6°	119.9°
C4	C9	H9	120.7°	120.0°
C6	C5	H5	120.3°	119.7°
C5	C6	C7	122.1°	119.8°
C5	C6	H6	119.3°	120.1°
C7	C6	H6	118.6°	120.1°
C6	C7	C8	116.1°	119.4°
C6	C7	N4	133.2°	133.3°
C8	C7	N4	110.7°	107.2°
C7	C8	C9	123.5°	119.9°
C7	C8	N3	106.9°	106.1°
C7	N4	C10	101.7°	109.6°
C9	C8	N3	129.6°	133.9°
C8	C9	H9	119.7°	120.1°
C8	N3	C10	102.9°	107.3°
C8	N3	HN3	128.3°	126.4°
C22	C10	N3	119.8°	125.1°
C22	C10	N4	122.3°	125.1°
C10	C22	C14	119.3°	120.0°
C10	C22	C23	119.1°	120.0°
N3	C10	N4	117.9°	109.8°
C10	N3	HN3	128.8°	126.4°
C12	C11	C23	122.4°	120.0°
C12	C11	N6	108.8°	106.1°
C11	C12	C13	118.5°	119.6°
C11	C12	N5	108.8°	107.2°
C23	C11	N6	128.7°	133.9°
C11	C23	C22	118.0°	119.7°
C11	C23	H23	120.7°	120.2°
C11	N6	C15	101.8°	107.1°
C11	N6	HN6	128.7°	126.4°
C13	C12	N5	132.7°	133.1°
C12	C13	C14	119.9°	120.0°
C12	C13	H13	119.8°	120.0°
C12	N5	C15	104.3°	109.8°
C14	C13	H13	120.2°	120.0°
C13	C14	C22	119.5°	120.6°
C13	C14	H14	120.7°	119.7°
C22	C14	H14	119.8°	119.7°
C14	C22	C23	121.6°	120.1°
C16	C15	N5	119.2°	125.1°
C16	C15	N6	124.6°	125.2°
C15	C16	C17	120.6°	120.2°
C15	C16	C21	118.2°	120.1°
N5	C15	N6	116.2°	109.7°
C15	N6	HN6	129.4°	126.4°
C17	C16	C21	121.2°	119.8°
C16	C17	C18	118.1°	119.9°
C16	C17	H17	120.4°	120.0°
C16	C21	C20	120.6°	119.9°
C16	C21	H21	119.9°	120.0°
C18	C17	H17	121.6°	120.1°
C17	C18	C19	121.0°	120.1°
C17	C18	H18	119.4°	119.9°
C19	C18	H18	119.6°	119.9°
C18	C19	C20	120.9°	120.2°
C18	C19	O1	119.2°	119.9°
C20	C19	O1	119.9°	119.9°
C19	C20	C21	118.0°	120.0°
C19	C20	H20	120.7°	120.0°
C19	O1	HO1	119.1°	106.8°
C21	C20	H20	121.2°	120.0°
C20	C21	H21	119.5°	120.0°
C22	C23	H23	121.3°	120.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C1	N1	N2	179.2°	119.6°
C4	C1	N1	H1	5.7°	120.8°
C4	C1	N2	H1	5.5°	120.8°
C4	C1	N1	C2	174.0°	120.0°
C4	C1	N2	C3	178.0°	143.7°
C1	C4	C5	C9	179.3°	179.9°
C1	C4	C5	C6	178.4°	179.9°
C1	C4	C5	H5	1.6°	0.1°
C1	C4	C9	C8	178.8°	180.0°
C1	C4	C9	H9	1.2°	0.0°
C4	C1	N1	HN1	48.8°	6.0°
C4	C1	N2	HN2	52.7°	103.5°
N1	C1	N2	H1	175.4°	119.6°
C1	N1	C2	C3	10.3°	22.3°
C1	N1	C2	HN1	125.2°	114.0°
C1	N1	C2	H21A	114.9°	140.9°
C1	N1	C2	H22	135.7°	96.1°
N1	C1	N2	C3	2.9°	24.0°
N1	C1	C4	C5	167.2°	29.9°
N1	C1	C4	C9	12.1°	150.0°
N1	C1	N2	HN2	128.1°	136.9°
C1	N2	C3	C2	9.0°	36.9°
N2	C1	N1	C2	5.2°	0.4°
C1	N2	C3	HN2	125.3°	112.8°
C1	N2	C3	H31	116.3°	81.2°
C1	N2	C3	H32	134.3°	155.0°
N2	C1	C4	C5	11.8°	148.4°
N2	C1	C4	C9	168.9°	31.6°
N2	C1	N1	HN1	130.4°	113.6°
H1	C1	N1	C2	179.7°	119.3°
H1	C1	N2	C3	172.5°	95.5°
H1	C1	C4	C5	72.5°	90.8°
H1	C1	C4	C9	108.2°	89.3°
H1	C1	N1	HN1	54.5°	126.8°
H1	C1	N2	HN2	47.2°	17.3°
C3	C2	N1	H21A	125.2°	118.6°
C3	C2	N1	H22	125.3°	118.5°
C3	C2	H21A	H22	120.8°	123.0°
C2	C3	N2	H31	125.3°	118.1°
C2	C3	N2	H32	125.2°	118.1°
C2	C3	H31	H32	120.0°	123.6°
C3	C2	N1	HN1	135.6°	136.3°
C2	C3	N2	HN2	134.3°	149.7°
N1	C2	H21A	H22	120.8°	122.9°
N1	C2	C3	N2	11.1°	36.5°
N1	C2	C3	H31	114.2°	81.7°
N1	C2	C3	H32	136.3°	154.7°
H21A	C2	C3	N2	114.1°	155.1°
H21A	C2	C3	H31	120.6°	36.9°
H21A	C2	C3	H32	11.1°	86.8°
H21A	C2	N1	HN1	10.3°	105.1°
H22	C2	C3	N2	136.4°	81.9°
H22	C2	C3	H31	11.1°	159.9°
H22	C2	C3	H32	98.3°	36.2°
H22	C2	N1	HN1	99.1°	17.8°
N2	C3	H31	H32	120.0°	123.7°
H31	C3	N2	HN2	9.0°	31.6°
H32	C3	N2	HN2	100.5°	92.2°
C4	C5	C6	H5	179.9°	180.0°
C4	C5	C6	C7	0.6°	0.0°
C4	C5	C6	H6	179.4°	180.0°
C5	C4	C9	C8	0.5°	0.0°
C5	C4	C9	H9	179.5°	179.9°
C9	C4	C5	C6	0.9°	0.0°
C9	C4	C5	H5	179.1°	180.0°
C4	C9	C8	C7	0.3°	0.0°
C4	C9	C8	H9	180.0°	180.0°
C4	C9	C8	N3	179.5°	180.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.2°	0.1°
C5	C6	C7	N4	179.6°	179.7°
H5	C5	C6	C7	179.5°	179.9°
H5	C5	C6	H6	0.5°	0.0°
C6	C7	C8	N4	179.9°	179.9°
C6	C7	C8	C9	0.7°	0.1°
C6	C7	C8	N3	179.2°	180.0°
C6	C7	N4	C10	179.4°	179.8°
H6	C6	C7	C8	179.8°	179.9°
H6	C6	C7	N4	0.4°	0.3°
C7	C8	C9	N3	179.9°	180.0°
C7	C8	C9	H9	179.7°	180.0°
C7	C8	N3	C10	0.6°	0.0°
C8	C7	N4	C10	0.8°	0.4°
C7	C8	N3	HN3	179.4°	180.0°
N4	C7	C8	C9	179.2°	179.8°
N4	C7	C8	N3	0.9°	0.2°
C7	N4	C10	C22	179.5°	179.9°
C7	N4	C10	N3	0.4°	0.4°
C9	C8	N3	C10	179.5°	180.0°
C9	C8	N3	HN3	0.5°	0.0°
N3	C8	C9	H9	0.5°	0.1°
C8	N3	C10	C22	179.9°	180.0°
C8	N3	C10	HN3	180.0°	180.0°
C8	N3	C10	N4	0.2°	0.3°
C22	C10	N3	N4	179.9°	179.7°
C10	C22	C23	C11	178.0°	180.0°
C10	C22	C14	C13	179.1°	180.0°
C10	C22	C14	C23	179.9°	179.9°
C10	C22	C14	H14	1.0°	0.0°
C10	C22	C23	H23	2.0°	0.0°
C22	C10	N3	HN3	0.0°	0.0°
N3	C10	C22	C14	167.8°	39.7°
N3	C10	C22	C23	12.1°	140.3°
N4	C10	C22	C14	12.3°	140.0°
N4	C10	C22	C23	167.8°	40.0°
N4	C10	N3	HN3	179.8°	179.8°
C12	C11	C23	N6	179.8°	179.9°
C11	C12	C13	N5	179.5°	179.6°
C11	C12	C13	C14	1.4°	0.0°
C11	C12	C13	H13	178.6°	180.0°
C11	C12	N5	C15	0.1°	0.5°
C12	C11	N6	C15	0.2°	0.0°
C12	C11	C23	C22	1.4°	0.1°
C12	C11	C23	H23	178.6°	179.9°
C12	C11	N6	HN6	179.8°	179.9°
C23	C11	C12	C13	0.3°	0.1°
C23	C11	C12	N5	179.9°	179.8°
C11	C23	C22	C14	2.0°	0.1°
C23	C11	N6	C15	180.0°	179.9°
C11	C23	C22	H23	180.0°	180.0°
C23	C11	N6	HN6	0.0°	0.0°
N6	C11	C12	C13	179.9°	180.0°
N6	C11	C12	N5	0.2°	0.3°
C11	N6	C15	C16	180.0°	179.9°
C11	N6	C15	N5	0.1°	0.3°
C11	N6	C15	HN6	180.0°	179.9°
N6	C11	C23	C22	178.4°	180.0°
N6	C11	C23	H23	1.6°	0.0°
C12	C13	C14	H13	179.9°	180.0°
C12	C13	C14	C22	0.7°	0.0°
C12	C13	C14	H14	179.3°	180.0°
C13	C12	N5	C15	179.7°	179.9°
N5	C12	C13	C14	179.1°	179.6°
N5	C12	C13	H13	0.9°	0.4°
C12	N5	C15	C16	179.8°	179.9°
C12	N5	C15	N6	0.0°	0.5°
C13	C14	C22	H14	180.0°	180.0°
C13	C14	C22	C23	1.0°	0.0°
H13	C13	C14	C22	179.2°	180.0°
H13	C13	C14	H14	0.8°	0.0°
C14	C22	C23	H23	177.9°	179.9°
H14	C14	C22	C23	178.9°	180.0°
C16	C15	N5	N6	179.9°	179.6°
C15	C16	C17	C21	177.4°	179.9°
C15	C16	C17	C18	173.8°	179.9°
C15	C16	C17	H17	6.2°	0.0°
C15	C16	C21	C20	173.7°	179.7°
C15	C16	C21	H21	6.4°	0.1°
C16	C15	N6	HN6	0.0°	0.2°
N5	C15	C16	C17	160.1°	40.0°
N5	C15	C16	C21	17.4°	140.0°
N5	C15	N6	HN6	179.9°	179.8°
N6	C15	C16	C17	19.8°	140.4°
N6	C15	C16	C21	162.7°	39.6°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C19	0.1°	0.0°
C16	C17	C18	H18	179.9°	180.0°
C17	C16	C21	C20	3.8°	0.2°
C17	C16	C21	H21	176.2°	179.9°
C21	C16	C17	C18	3.6°	0.0°
C21	C16	C17	H17	176.4°	180.0°
C16	C21	C20	C19	0.2°	0.4°
C16	C21	C20	H21	180.0°	179.9°
C16	C21	C20	H20	179.8°	180.0°
C17	C18	C19	H18	180.0°	179.9°
C17	C18	C19	C20	3.7°	0.3°
C17	C18	C19	O1	173.7°	180.0°
H17	C17	C18	C19	180.0°	180.0°
H17	C17	C18	H18	0.1°	0.1°
C18	C19	C20	O1	177.4°	179.8°
C18	C19	C20	C21	3.5°	0.5°
C18	C19	C20	H20	176.5°	179.9°
C18	C19	O1	HO1	180.0°	90.0°
H18	C18	C19	C20	176.3°	179.8°
H18	C18	C19	O1	6.3°	0.0°
C19	C20	C21	H20	180.0°	179.6°
C19	C20	C21	H21	179.8°	179.7°
C20	C19	O1	HO1	2.6°	90.2°
O1	C19	C20	C21	173.9°	179.8°
O1	C19	C20	H20	6.1°	0.2°
H20	C20	C21	H21	0.2°	0.1°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	109D