B2D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C4	sing	1.38Å	1.40Å	Aromatic
N1	C11	sing	1.35Å	1.40Å	Aromatic
N1	N2	sing	1.40Å	1.24Å	Aromatic
N3	C4	doub	1.32Å	1.33Å	Aromatic
N3	N4	sing	1.29Å	1.24Å	Aromatic
C4	C3	sing	1.41Å	1.39Å	Aromatic
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	C10	sing	1.39Å	1.40Å	Aromatic
C5	C1	sing	1.48Å	1.40Å	Aromatic
C6	C7	sing	1.38Å	1.39Å	Aromatic
C7	C8	doub	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.40Å	Aromatic
C10	C9	doub	1.38Å	1.39Å	Aromatic
C13	C17	doub	1.42Å	1.39Å	Aromatic
C13	C14	sing	1.39Å	1.40Å	Aromatic
C13	N5	sing	1.39Å	1.34Å
C15	N6	sing	1.31Å	1.33Å	Aromatic
C15	C14	doub	1.39Å	1.40Å	Aromatic
C17	N7	sing	1.33Å	1.34Å	Aromatic
C17	C16	sing	1.42Å	1.40Å	Aromatic
C20	C19	sing	1.40Å	1.40Å	Aromatic
C20	N7	doub	1.31Å	1.32Å	Aromatic
C21	O1	sing	1.43Å	1.45Å
O1	C19	sing	1.36Å	1.37Å
C19	C18	doub	1.37Å	1.40Å	Aromatic
C18	C16	sing	1.41Å	1.40Å	Aromatic
C16	N6	doub	1.34Å	1.35Å	Aromatic
N5	C12	sing	1.46Å	1.47Å
C12	C11	sing	1.51Å	1.53Å
C11	N4	doub	1.31Å	1.34Å	Aromatic
N2	C1	doub	1.32Å	1.35Å	Aromatic
C3	C2	doub	1.36Å	1.39Å	Aromatic
C2	C1	sing	1.41Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.09Å	1.10Å
C21	H21A	sing	1.09Å	1.10Å
C21	H21B	sing	1.09Å	1.10Å
C18	H18	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
N5	HN5	sing	0.97Å	1.00Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	N1	C11	103.0°	106.0°
C4	N1	N2	122.4°	120.1°
N1	C4	N3	107.5°	106.8°
N1	C4	C3	119.5°	119.4°
C11	N1	N2	134.6°	133.9°
N1	C11	C12	123.8°	126.2°
N1	C11	N4	107.9°	107.7°
N1	N2	C1	122.0°	120.5°
C4	N3	N4	111.3°	109.3°
N3	C4	C3	133.0°	133.8°
N3	N4	C11	110.3°	110.2°
C4	C3	C2	117.3°	119.2°
C4	C3	H3	121.3°	120.4°
C6	C5	C10	119.4°	119.8°
C6	C5	C1	120.3°	120.1°
C5	C6	C7	120.5°	119.9°
C5	C6	H6	119.7°	120.1°
C10	C5	C1	120.4°	120.1°
C5	C10	C9	120.2°	119.9°
C5	C10	H10	119.9°	120.1°
C5	C1	N2	120.8°	119.6°
C5	C1	C2	119.4°	119.6°
C6	C7	C8	119.7°	120.2°
C7	C6	H6	119.7°	120.1°
C6	C7	H7	120.1°	119.9°
C7	C8	C9	120.0°	120.2°
C8	C7	H7	120.1°	119.9°
C7	C8	H8	120.0°	119.9°
C8	C9	C10	120.1°	120.1°
C9	C8	H8	120.0°	119.9°
C8	C9	H9	119.9°	119.9°
C9	C10	H10	119.9°	120.0°
C10	C9	H9	120.0°	119.9°
C17	C13	C14	118.3°	117.9°
C17	C13	N5	118.7°	121.1°
C13	C17	N7	119.5°	121.1°
C13	C17	C16	120.0°	118.7°
C14	C13	N5	123.1°	121.0°
C13	C14	C15	119.4°	119.8°
C13	C14	H14	120.3°	120.1°
C13	N5	C12	124.0°	120.0°
C13	N5	HN5	104.9°	119.9°
N6	C15	C14	120.9°	121.7°
C15	N6	C16	121.5°	121.7°
N6	C15	H15	119.6°	119.1°
C14	C15	H15	119.5°	119.2°
C15	C14	H14	120.3°	120.1°
N7	C17	C16	120.4°	120.3°
C17	N7	C20	121.4°	121.4°
C17	C16	C18	119.1°	118.7°
C17	C16	N6	119.9°	120.2°
C19	C20	N7	121.6°	121.5°
C20	C19	O1	117.4°	120.1°
C20	C19	C18	118.7°	119.8°
C19	C20	H20	119.2°	119.3°
N7	C20	H20	119.2°	119.2°
C21	O1	C19	117.4°	117.0°
O1	C21	H21	109.5°	109.5°
O1	C21	H21A	109.5°	109.4°
O1	C21	H21B	109.5°	109.5°
O1	C19	C18	123.9°	120.1°
C19	C18	C16	118.8°	118.2°
C19	C18	H18	120.6°	120.9°
C18	C16	N6	121.0°	121.1°
C16	C18	H18	120.6°	120.9°
N5	C12	C11	110.4°	109.4°
C12	N5	HN5	104.9°	120.1°
N5	C12	H12	109.2°	109.4°
N5	C12	H12A	109.2°	109.5°
C12	C11	N4	128.2°	126.1°
C11	C12	H12	109.1°	109.4°
C11	C12	H12A	109.1°	109.5°
N2	C1	C2	119.8°	120.7°
C3	C2	C1	119.1°	120.1°
C2	C3	H3	121.4°	120.4°
C3	C2	H2	120.5°	120.0°
C1	C2	H2	120.5°	119.9°
H21	C21	H21A	109.5°	109.4°
H21	C21	H21B	109.5°	109.5°
H21A	C21	H21B	109.5°	109.5°
H12	C12	H12A	109.8°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	N1	C11	N2	180.0°	179.7°
N1	C4	N3	C3	179.9°	180.0°
N1	C4	N3	N4	0.1°	0.1°
C4	N1	C11	C12	179.7°	180.0°
C4	N1	C11	N4	0.1°	0.0°
C4	N1	N2	C1	0.0°	0.0°
N1	C4	C3	C2	0.1°	0.0°
N1	C4	C3	H3	179.9°	180.0°
C11	N1	C4	N3	0.0°	0.0°
N1	C11	N4	N3	0.2°	0.1°
C11	N1	C4	C3	179.8°	180.0°
N1	C11	C12	N5	40.6°	90.0°
N1	C11	C12	N4	179.5°	180.0°
C11	N1	N2	C1	180.0°	179.6°
N1	C11	C12	H12	160.6°	29.9°
N1	C11	C12	H12A	79.4°	150.0°
N2	N1	C4	N3	180.0°	179.8°
N2	N1	C4	C3	0.1°	0.3°
N1	N2	C1	C5	179.7°	180.0°
N2	N1	C11	C12	0.3°	0.3°
N2	N1	C11	N4	179.9°	179.7°
N1	N2	C1	C2	0.3°	0.5°
C4	N3	N4	C11	0.2°	0.1°
N3	C4	C3	C2	179.9°	180.0°
N3	C4	C3	H3	0.1°	0.1°
N4	N3	C4	C3	179.9°	180.0°
N3	N4	C11	C12	179.7°	180.0°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C1	0.2°	0.5°
C4	C3	C2	H2	179.8°	180.0°
C6	C5	C10	C1	179.8°	179.8°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.2°	0.1°
C6	C5	C10	C9	0.0°	0.0°
C6	C5	C1	N2	166.1°	0.0°
C6	C5	C1	C2	14.5°	179.5°
C5	C6	C7	H7	179.8°	180.0°
C6	C5	C10	H10	180.0°	180.0°
C10	C5	C6	C7	0.1°	0.1°
C5	C10	C9	C8	0.0°	0.0°
C5	C10	C9	H10	180.0°	180.0°
C10	C5	C1	N2	14.2°	179.8°
C10	C5	C1	C2	165.3°	0.7°
C10	C5	C6	H6	179.9°	180.0°
C5	C10	C9	H9	180.0°	180.0°
C1	C5	C6	C7	179.8°	179.7°
C1	C5	C10	C9	179.7°	179.8°
C5	C1	N2	C2	179.5°	179.5°
C5	C1	C2	C3	179.8°	179.8°
C1	C5	C6	H6	0.2°	0.2°
C1	C5	C10	H10	0.3°	0.2°
C5	C1	C2	H2	0.2°	0.3°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.0°
C6	C7	C8	H8	179.9°	179.9°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.0°	0.0°
C8	C7	C6	H6	179.8°	180.0°
C7	C8	C9	H9	180.0°	180.0°
C8	C9	C10	H9	180.0°	180.0°
C9	C8	C7	H7	179.9°	180.0°
C8	C9	C10	H10	180.0°	180.0°
C10	C9	C8	H8	180.0°	180.0°
C17	C13	C14	N5	179.4°	179.7°
C17	C13	C14	C15	0.7°	0.0°
C13	C17	N7	C16	180.0°	180.0°
C13	C17	N7	C20	179.8°	180.0°
C13	C17	C16	C18	179.7°	180.0°
C13	C17	C16	N6	0.3°	0.0°
C17	C13	N5	C12	175.2°	180.0°
C17	C13	C14	H14	179.3°	180.0°
C17	C13	N5	HN5	64.8°	0.0°
C13	C14	C15	N6	0.8°	0.1°
C13	C14	C15	H14	180.0°	180.0°
C14	C13	C17	N7	179.9°	180.0°
C14	C13	C17	C16	0.1°	0.0°
C14	C13	N5	C12	5.4°	0.3°
C13	C14	C15	H15	179.2°	179.9°
C14	C13	N5	HN5	114.6°	179.7°
N5	C13	C14	C15	179.9°	179.7°
N5	C13	C17	N7	0.4°	0.3°
N5	C13	C17	C16	179.6°	179.7°
C13	N5	C12	HN5	120.0°	180.0°
C13	N5	C12	C11	82.9°	180.0°
N5	C13	C14	H14	0.1°	0.3°
C13	N5	C12	H12	37.1°	60.1°
C13	N5	C12	H12A	157.2°	60.0°
N6	C15	C14	H15	180.0°	180.0°
C15	N6	C16	C17	0.1°	0.0°
C15	N6	C16	C18	179.5°	179.9°
N6	C15	C14	H14	179.2°	179.9°
C14	C15	N6	C16	0.4°	0.1°
C17	N7	C20	C19	0.1°	0.0°
N7	C17	C16	C18	0.3°	0.0°
N7	C17	C16	N6	179.7°	180.0°
C17	N7	C20	H20	179.9°	179.9°
C16	C17	N7	C20	0.2°	0.0°
C17	C16	C18	C19	0.3°	0.0°
C17	C16	C18	N6	179.4°	179.9°
C17	C16	C18	H18	179.7°	180.0°
C19	C20	N7	H20	180.0°	180.0°
C20	C19	O1	C21	176.0°	0.0°
C20	C19	O1	C18	179.9°	180.0°
C20	C19	C18	C16	0.2°	0.0°
C20	C19	C18	H18	179.8°	180.0°
N7	C20	C19	O1	180.0°	180.0°
N7	C20	C19	C18	0.1°	0.0°
C21	O1	C19	C18	3.9°	180.0°
O1	C21	H21	H21A	120.0°	119.9°
O1	C21	H21	H21B	120.0°	120.1°
O1	C21	H21A	H21B	120.0°	120.1°
O1	C19	C18	C16	179.9°	180.0°
O1	C19	C20	H20	0.0°	0.0°
C19	O1	C21	H21	180.0°	59.9°
C19	O1	C21	H21A	60.0°	60.0°
C19	O1	C21	H21B	60.0°	180.0°
O1	C19	C18	H18	0.1°	0.0°
C19	C18	C16	H18	180.0°	180.0°
C19	C18	C16	N6	179.7°	179.9°
C18	C19	C20	H20	179.9°	180.0°
C16	N6	C15	H15	179.6°	180.0°
N6	C16	C18	H18	0.3°	0.1°
N5	C12	C11	H12	120.0°	119.9°
N5	C12	C11	H12A	120.0°	120.0°
N5	C12	C11	N4	139.9°	90.1°
N5	C12	H12	H12A	119.6°	120.1°
C11	C12	N5	HN5	157.2°	0.0°
C11	C12	H12	H12A	119.6°	120.0°
N4	C11	C12	H12	19.9°	150.0°
N4	C11	C12	H12A	100.1°	30.0°
N2	C1	C2	C3	0.3°	0.7°
N2	C1	C2	H2	179.7°	179.8°
C3	C2	C1	H2	180.0°	179.5°
C1	C2	C3	H3	179.8°	179.5°
H6	C6	C7	H7	0.2°	0.0°
H7	C7	C8	H8	0.1°	0.0°
H8	C8	C9	H9	0.0°	0.0°
H10	C10	C9	H9	0.0°	0.0°
H15	C15	C14	H14	0.8°	0.0°
H21	C21	H21A	H21B	120.0°	120.0°
HN5	N5	C12	H12	82.8°	119.9°
HN5	N5	C12	H12A	37.2°	120.0°
H3	C3	C2	H2	0.2°	0.0°

Definition date:	2009-07-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3I5N