TPB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N7	sing	1.40Å	1.41Å
C1	C2	doub	1.39Å	1.44Å	Aromatic
C1	C6	sing	1.39Å	1.46Å	Aromatic
N7	C8	sing	1.39Å	1.46Å
N7	HN7	sing	0.97Å	1.02Å
C2	C21	sing	1.51Å	1.52Å
C2	C3	sing	1.38Å	1.45Å	Aromatic
C21	H211	sing	1.09Å	1.12Å
C21	H212	sing	1.09Å	1.12Å
C21	H213	sing	1.09Å	1.12Å
C3	C4	doub	1.38Å	1.42Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.38Å	1.46Å	Aromatic
C4	C41	sing	1.51Å	1.50Å
C5	C6	doub	1.38Å	1.47Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C61	sing	1.51Å	1.55Å
C61	H611	sing	1.09Å	1.11Å
C61	H612	sing	1.09Å	1.12Å
C61	H613	sing	1.09Å	1.12Å
C8	N1	doub	1.33Å	1.36Å	Aromatic
C8	C7	sing	1.40Å	1.38Å	Aromatic
N1	C9	sing	1.32Å	1.37Å	Aromatic
C9	N5	sing	1.39Å	1.44Å
C9	N3	doub	1.32Å	1.44Å	Aromatic
N5	C11	sing	1.39Å	1.45Å
N5	HN5	sing	0.97Å	1.02Å
N3	C10	sing	1.32Å	1.45Å	Aromatic
C10	C7	doub	1.38Å	1.38Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C7	H7	sing	1.08Å	1.10Å
C11	C12	doub	1.39Å	1.43Å	Aromatic
C11	C16	sing	1.39Å	1.46Å	Aromatic
C12	C13	sing	1.38Å	1.45Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.40Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	sing	1.40Å	1.46Å	Aromatic
C14	C17	sing	1.43Å	1.43Å
C15	C16	doub	1.38Å	1.45Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	H16	sing	1.08Å	1.10Å
C17	N6	trip	1.14Å	1.16Å
C41	H411	sing	1.09Å	1.11Å
C41	H412	sing	1.09Å	1.12Å
C41	H413	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N7	C1	C2	116.3°	120.1°
N7	C1	C6	124.0°	120.0°
C1	N7	C8	117.7°	120.0°
C1	N7	HN7	109.3°	120.0°
C2	C1	C6	119.7°	119.9°
C1	C2	C21	120.0°	120.0°
C1	C2	C3	120.6°	119.9°
C1	C6	C5	118.6°	119.9°
C1	C6	C61	125.0°	120.0°
C8	N7	HN7	109.2°	120.0°
N7	C8	N1	119.1°	120.5°
N7	C8	C7	120.4°	120.5°
C21	C2	C3	119.4°	120.1°
C2	C21	H211	120.0°	109.5°
C2	C21	H212	108.5°	109.5°
C2	C21	H213	108.5°	109.5°
C2	C3	C4	121.0°	120.1°
C2	C3	H3	120.5°	119.9°
H211	C21	H212	108.4°	109.5°
H211	C21	H213	108.4°	109.5°
H212	C21	H213	101.4°	109.4°
C4	C3	H3	118.5°	120.0°
C3	C4	C5	119.4°	120.2°
C3	C4	C41	119.0°	119.9°
C5	C4	C41	121.5°	119.9°
C4	C5	C6	120.7°	120.1°
C4	C5	H5	119.5°	119.9°
C4	C41	H411	119.0°	109.4°
C4	C41	H412	108.8°	109.5°
C4	C41	H413	108.7°	109.5°
C6	C5	H5	119.8°	120.0°
C5	C6	C61	116.4°	120.1°
C6	C61	H611	125.0°	109.5°
C6	C61	H612	106.7°	109.4°
C6	C61	H613	106.7°	109.5°
H611	C61	H612	106.7°	109.5°
H611	C61	H613	106.7°	109.5°
H612	C61	H613	102.8°	109.4°
N1	C8	C7	120.5°	119.0°
C8	N1	C9	123.6°	120.6°
C8	C7	C10	119.7°	118.5°
C8	C7	H7	120.2°	120.8°
N1	C9	N5	121.1°	119.2°
N1	C9	N3	117.7°	121.6°
N5	C9	N3	121.2°	119.2°
C9	N5	C11	126.8°	120.0°
C9	N5	HN5	106.1°	120.0°
C9	N3	C10	118.2°	120.9°
C11	N5	HN5	106.2°	120.0°
N5	C11	C12	117.5°	119.9°
N5	C11	C16	123.9°	119.9°
N3	C10	C7	120.2°	119.3°
N3	C10	H10	122.2°	120.4°
C7	C10	H10	117.6°	120.3°
C10	C7	H7	120.1°	120.7°
C12	C11	C16	118.6°	120.2°
C11	C12	C13	121.4°	120.1°
C11	C12	H12	118.5°	120.0°
C11	C16	C15	120.3°	120.1°
C11	C16	H16	120.4°	119.9°
C13	C12	H12	120.1°	119.9°
C12	C13	C14	120.2°	119.9°
C12	C13	H13	120.8°	120.1°
C14	C13	H13	119.1°	120.0°
C13	C14	C15	119.9°	119.8°
C13	C14	C17	116.2°	120.1°
C15	C14	C17	124.0°	120.1°
C14	C15	C16	119.7°	119.9°
C14	C15	H15	120.5°	120.1°
C14	C17	N6	177.2°	180.0°
C16	C15	H15	119.8°	120.0°
C15	C16	H16	119.4°	120.0°
H411	C41	H412	108.8°	109.5°
H411	C41	H413	108.8°	109.4°
H412	C41	H413	101.3°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N7	C1	C2	C6	179.9°	180.0°
C1	N7	C8	HN7	125.3°	180.0°
N7	C1	C2	C21	0.3°	0.0°
N7	C1	C2	C3	179.5°	180.0°
N7	C1	C6	C5	179.6°	179.8°
N7	C1	C6	C61	0.3°	0.0°
C1	N7	C8	N1	0.8°	179.8°
C1	N7	C8	C7	178.8°	0.0°
C2	C1	N7	C8	100.6°	120.0°
C2	C1	N7	HN7	134.1°	60.0°
C1	C2	C21	C3	179.8°	180.0°
C1	C2	C21	H211	180.0°	90.0°
C1	C2	C21	H212	54.7°	30.1°
C1	C2	C21	H213	54.7°	150.0°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	H3	179.7°	179.9°
C2	C1	C6	C5	0.5°	0.3°
C2	C1	C6	C61	179.5°	180.0°
C6	C1	N7	C8	79.5°	60.0°
C6	C1	N7	HN7	45.7°	120.0°
C6	C1	C2	C21	179.6°	180.0°
C6	C1	C2	C3	0.6°	0.0°
C1	C6	C5	C4	0.1°	0.6°
C1	C6	C5	C61	179.9°	179.7°
C1	C6	C5	H5	179.9°	180.0°
C1	C6	C61	H611	180.0°	90.0°
C1	C6	C61	H612	54.7°	150.0°
C1	C6	C61	H613	54.7°	30.1°
N7	C8	N1	C7	179.6°	179.7°
N7	C8	N1	C9	179.6°	179.7°
N7	C8	C7	C10	179.7°	180.0°
N7	C8	C7	H7	0.3°	0.1°
HN7	N7	C8	N1	124.5°	0.2°
HN7	N7	C8	C7	55.9°	180.0°
C2	C21	H211	H212	125.3°	120.0°
C2	C21	H211	H213	125.3°	120.0°
C2	C21	H212	H213	114.1°	120.0°
C21	C2	C3	C4	180.0°	180.0°
C21	C2	C3	H3	0.0°	0.1°
C3	C2	C21	H211	0.2°	90.0°
C3	C2	C21	H212	125.5°	150.0°
C3	C2	C21	H213	125.1°	30.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.3°
C2	C3	C4	C41	180.0°	179.9°
H211	C21	H212	H213	114.0°	120.0°
C3	C4	C5	C41	179.8°	179.7°
C3	C4	C5	C6	0.2°	0.6°
C3	C4	C5	H5	179.8°	179.9°
C3	C4	C41	H411	180.0°	90.0°
C3	C4	C41	H412	54.7°	150.0°
C3	C4	C41	H413	54.7°	29.9°
H3	C3	C4	C5	179.8°	179.7°
H3	C3	C4	C41	0.0°	0.0°
C4	C5	C6	H5	180.0°	179.5°
C4	C5	C6	C61	180.0°	179.7°
C5	C4	C41	H411	0.2°	90.4°
C5	C4	C41	H412	125.1°	29.6°
C5	C4	C41	H413	125.5°	149.7°
C41	C4	C5	C6	179.9°	179.8°
C41	C4	C5	H5	0.1°	0.3°
C4	C41	H411	H412	125.3°	120.0°
C4	C41	H411	H413	125.2°	120.0°
C4	C41	H412	H413	114.4°	120.0°
C5	C6	C61	H611	0.1°	89.7°
C5	C6	C61	H612	125.2°	30.3°
C5	C6	C61	H613	125.4°	150.2°
H5	C5	C6	C61	0.1°	0.2°
C6	C61	H611	H612	125.3°	120.0°
C6	C61	H611	H613	125.3°	120.1°
C6	C61	H612	H613	112.1°	120.0°
H611	C61	H612	H613	112.1°	120.0°
C8	N1	C9	N5	178.3°	179.7°
C8	N1	C9	N3	1.3°	0.6°
N1	C8	C7	C10	0.2°	0.3°
N1	C8	C7	H7	179.8°	179.8°
C7	C8	N1	C9	0.9°	0.6°
C8	C7	C10	N3	0.0°	0.1°
C8	C7	C10	H7	180.0°	179.9°
C8	C7	C10	H10	180.0°	179.9°
N1	C9	N5	N3	179.6°	179.7°
N1	C9	N5	C11	14.0°	174.7°
N1	C9	N5	HN5	139.4°	5.3°
N1	C9	N3	C10	1.1°	0.3°
C9	N5	C11	HN5	125.3°	180.0°
N5	C9	N3	C10	178.5°	180.0°
C9	N5	C11	C12	162.9°	33.9°
C9	N5	C11	C16	18.4°	145.9°
N3	C9	N5	C11	165.5°	5.6°
N3	C9	N5	HN5	40.2°	174.4°
C9	N3	C10	C7	0.5°	0.0°
C9	N3	C10	H10	179.6°	179.9°
N5	C11	C12	C16	178.8°	179.7°
N5	C11	C12	C13	179.7°	180.0°
N5	C11	C12	H12	0.3°	0.0°
N5	C11	C16	C15	179.6°	179.8°
N5	C11	C16	H16	0.3°	0.2°
HN5	N5	C11	C12	37.6°	146.1°
HN5	N5	C11	C16	143.6°	34.1°
N3	C10	C7	H10	180.0°	180.0°
N3	C10	C7	H7	180.0°	179.9°
H10	C10	C7	H7	0.0°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.5°	0.1°
C11	C12	C13	H13	179.6°	180.0°
C12	C11	C16	C15	0.9°	0.5°
C12	C11	C16	H16	179.1°	179.9°
C16	C11	C12	C13	0.9°	0.3°
C16	C11	C12	H12	179.1°	179.7°
C11	C16	C15	C14	0.5°	0.5°
C11	C16	C15	H16	180.0°	179.6°
C11	C16	C15	H15	179.5°	179.7°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	0.1°	0.0°
C12	C13	C14	C17	179.0°	180.0°
H12	C12	C13	C14	179.5°	180.0°
H12	C12	C13	H13	0.4°	0.0°
C13	C14	C15	C17	178.9°	180.0°
C13	C14	C15	C16	0.1°	0.2°
C13	C14	C15	H15	179.9°	179.9°
C13	C14	C17	N6	8.2°	5.5°
H13	C13	C14	C15	179.9°	180.0°
H13	C13	C14	C17	1.0°	0.0°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	H16	179.5°	180.0°
C15	C14	C17	N6	170.7°	174.5°
C17	C14	C15	C16	179.0°	179.8°
C17	C14	C15	H15	1.0°	0.0°
H15	C15	C16	H16	0.5°	0.1°
H411	C41	H412	H413	114.5°	120.0°

Definition date:	2001-12-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1S6Q