083

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C7	sing	1.37Å	1.36Å
C7	C6	sing	1.48Å	1.50Å
C7	N3	doub	1.31Å	1.26Å
C6	N1	sing	1.33Å	1.36Å	Aromatic
C6	N6	doub	1.33Å	1.36Å	Aromatic
N1	C4	doub	1.32Å	1.35Å	Aromatic
C4	C5	sing	1.51Å	1.50Å
C4	C3	sing	1.39Å	1.40Å	Aromatic
C3	C2	doub	1.39Å	1.39Å	Aromatic
N6	C2	sing	1.32Å	1.35Å	Aromatic
C2	C1	sing	1.51Å	1.51Å
N3	C8	sing	1.36Å	1.39Å
C8	C21	sing	1.46Å	1.39Å	Aromatic
C8	N4	doub	1.32Å	1.36Å	Aromatic
C21	C20	sing	1.40Å	1.41Å	Aromatic
C21	C16	doub	1.42Å	1.40Å	Aromatic
C20	C19	doub	1.37Å	1.39Å	Aromatic
C19	C18	sing	1.39Å	1.40Å	Aromatic
C18	C17	doub	1.36Å	1.40Å	Aromatic
C17	C16	sing	1.40Å	1.40Å	Aromatic
C16	C15	sing	1.41Å	1.40Å	Aromatic
C15	C9	doub	1.38Å	1.41Å	Aromatic
C9	N4	sing	1.33Å	1.36Å	Aromatic
C9	C10	sing	1.48Å	1.40Å
C10	N5	doub	1.33Å	1.36Å	Aromatic
C10	C11	sing	1.39Å	1.40Å	Aromatic
N5	C14	sing	1.32Å	1.36Å	Aromatic
C14	C13	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.39Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.40Å	Aromatic
N2	H21N	sing	0.97Å	1.00Å
N2	H22N	sing	0.97Å	1.00Å
C5	H51C	sing	1.09Å	1.10Å
C5	H52C	sing	1.09Å	1.10Å
C5	H53C	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
C20	H20	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C7	C6	121.5°	120.0°
N2	C7	N3	122.2°	120.0°
C7	N2	H21N	120.0°	120.0°
C7	N2	H22N	120.0°	120.0°
C6	C7	N3	116.3°	120.0°
C7	C6	N1	118.7°	119.2°
C7	C6	N6	120.1°	119.2°
C7	N3	C8	125.6°	120.1°
N1	C6	N6	121.2°	121.6°
C6	N1	C4	119.5°	120.7°
C6	N6	C2	121.0°	120.7°
N1	C4	C5	119.9°	120.4°
N1	C4	C3	120.2°	119.2°
C5	C4	C3	120.0°	120.4°
C4	C5	H51C	109.5°	109.4°
C4	C5	H52C	109.5°	109.5°
C4	C5	H53C	109.5°	109.4°
C4	C3	C2	119.4°	118.5°
C4	C3	H3	120.3°	120.8°
C3	C2	N6	118.6°	119.2°
C3	C2	C1	120.9°	120.5°
C2	C3	H3	120.3°	120.7°
N6	C2	C1	120.4°	120.4°
C2	C1	H11C	109.5°	109.4°
C2	C1	H12C	109.5°	109.5°
C2	C1	H13C	109.5°	109.5°
N3	C8	C21	117.4°	120.4°
N3	C8	N4	122.1°	120.3°
C21	C8	N4	120.5°	119.3°
C8	C21	C20	120.4°	122.1°
C8	C21	C16	118.6°	118.4°
C8	N4	C9	122.4°	122.4°
C20	C21	C16	121.0°	119.5°
C21	C20	C19	120.0°	119.5°
C21	C20	H20	120.0°	120.2°
C21	C16	C17	118.9°	119.5°
C21	C16	C15	119.9°	118.3°
C20	C19	C18	119.3°	121.0°
C19	C20	H20	120.0°	120.3°
C20	C19	H19	120.4°	119.5°
C19	C18	C17	121.0°	121.0°
C18	C19	H19	120.3°	119.5°
C19	C18	H18	119.5°	119.5°
C18	C17	C16	120.0°	119.4°
C17	C18	H18	119.5°	119.5°
C18	C17	H17	120.0°	120.3°
C17	C16	C15	121.3°	122.1°
C16	C17	H17	120.0°	120.3°
C16	C15	C9	119.9°	119.3°
C16	C15	H15	120.0°	120.3°
C15	C9	N4	118.6°	122.4°
C15	C9	C10	122.1°	118.8°
C9	C15	H15	120.1°	120.4°
N4	C9	C10	119.3°	118.8°
C9	C10	N5	120.6°	119.7°
C9	C10	C11	120.6°	119.7°
N5	C10	C11	118.8°	120.5°
C10	N5	C14	122.0°	121.6°
C10	C11	C12	120.1°	119.1°
C10	C11	H11	119.9°	120.4°
N5	C14	C13	120.4°	120.9°
N5	C14	H14	119.8°	119.5°
C14	C13	C12	119.1°	119.4°
C13	C14	H14	119.8°	119.6°
C14	C13	H13	120.5°	120.3°
C13	C12	C11	119.6°	118.5°
C12	C13	H13	120.5°	120.3°
C13	C12	H12	120.1°	120.7°
C12	C11	H11	120.0°	120.5°
C11	C12	H12	120.2°	120.8°
H21N	N2	H22N	120.0°	120.0°
H51C	C5	H52C	109.5°	109.5°
H51C	C5	H53C	109.5°	109.5°
H52C	C5	H53C	109.5°	109.5°
H11C	C1	H12C	109.4°	109.5°
H11C	C1	H13C	109.5°	109.4°
H12C	C1	H13C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C7	C6	N3	179.7°	180.0°
N2	C7	C6	N1	179.7°	0.1°
N2	C7	C6	N6	0.0°	179.7°
N2	C7	N3	C8	0.4°	5.3°
C7	N2	H21N	H22N	180.0°	179.8°
C7	C6	N1	N6	179.6°	179.6°
C7	C6	N1	C4	179.9°	180.0°
C7	C6	N6	C2	180.0°	179.7°
C6	C7	N3	C8	179.9°	174.6°
C6	C7	N2	H21N	179.7°	5.3°
C6	C7	N2	H22N	0.3°	174.5°
N3	C7	C6	N1	0.1°	180.0°
N3	C7	C6	N6	179.7°	0.4°
C7	N3	C8	C21	179.7°	95.2°
C7	N3	C8	N4	0.3°	85.0°
N3	C7	N2	H21N	0.0°	174.8°
N3	C7	N2	H22N	180.0°	5.5°
C6	N1	C4	C5	179.8°	179.9°
C6	N1	C4	C3	0.3°	0.0°
N1	C6	N6	C2	0.3°	0.7°
N6	C6	N1	C4	0.4°	0.4°
C6	N6	C2	C3	0.1°	0.6°
C6	N6	C2	C1	179.9°	179.7°
N1	C4	C5	C3	179.9°	180.0°
N1	C4	C3	C2	0.1°	0.0°
N1	C4	C5	H51C	0.0°	90.0°
N1	C4	C5	H52C	120.0°	150.0°
N1	C4	C5	H53C	120.0°	30.0°
N1	C4	C3	H3	179.9°	180.0°
C5	C4	C3	C2	180.0°	180.0°
C4	C5	H51C	H52C	120.0°	120.0°
C4	C5	H51C	H53C	120.0°	119.9°
C4	C5	H52C	H53C	120.0°	120.0°
C5	C4	C3	H3	0.0°	0.0°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	N6	0.1°	0.2°
C4	C3	C2	C1	179.9°	180.0°
C3	C4	C5	H51C	179.9°	90.0°
C3	C4	C5	H52C	59.9°	30.0°
C3	C4	C5	H53C	60.1°	150.0°
C3	C2	N6	C1	180.0°	179.8°
C3	C2	C1	H11C	180.0°	90.0°
C3	C2	C1	H12C	60.0°	150.0°
C3	C2	C1	H13C	60.0°	29.9°
N6	C2	C3	H3	180.0°	179.7°
N6	C2	C1	H11C	0.0°	89.8°
N6	C2	C1	H12C	120.0°	30.2°
N6	C2	C1	H13C	120.0°	150.3°
C1	C2	C3	H3	0.0°	0.1°
C2	C1	H11C	H12C	120.0°	120.0°
C2	C1	H11C	H13C	120.0°	119.9°
C2	C1	H12C	H13C	120.0°	120.0°
N3	C8	C21	N4	180.0°	179.8°
N3	C8	C21	C20	0.3°	0.1°
N3	C8	C21	C16	179.7°	180.0°
N3	C8	N4	C9	179.9°	179.7°
C8	C21	C20	C16	179.4°	179.9°
C8	C21	C20	C19	179.8°	180.0°
C8	C21	C16	C17	179.9°	180.0°
C8	C21	C16	C15	0.3°	0.0°
C21	C8	N4	C9	0.2°	0.4°
C8	C21	C20	H20	0.3°	0.1°
N4	C8	C21	C20	179.7°	179.7°
N4	C8	C21	C16	0.3°	0.2°
C8	N4	C9	C15	0.0°	0.5°
C8	N4	C9	C10	179.8°	179.8°
C21	C20	C19	H20	180.0°	179.9°
C21	C20	C19	C18	0.1°	0.1°
C20	C21	C16	C17	0.4°	0.1°
C20	C21	C16	C15	179.7°	179.9°
C21	C20	C19	H19	179.9°	180.0°
C16	C21	C20	C19	0.4°	0.1°
C21	C16	C17	C18	0.1°	0.1°
C21	C16	C17	C15	179.8°	180.0°
C21	C16	C15	C9	0.1°	0.0°
C16	C21	C20	H20	179.7°	180.0°
C21	C16	C17	H17	179.9°	180.0°
C21	C16	C15	H15	179.9°	179.9°
C20	C19	C18	H19	180.0°	180.0°
C20	C19	C18	C17	0.4°	0.1°
C20	C19	C18	H18	179.5°	180.0°
C19	C18	C17	H18	180.0°	179.9°
C19	C18	C17	C16	0.4°	0.1°
C18	C19	C20	H20	179.9°	180.0°
C19	C18	C17	H17	179.6°	180.0°
C18	C17	C16	H17	180.0°	179.9°
C18	C17	C16	C15	179.9°	179.9°
C17	C18	C19	H19	179.5°	180.0°
C17	C16	C15	C9	180.0°	179.9°
C16	C17	C18	H18	179.6°	180.0°
C17	C16	C15	H15	0.0°	0.1°
C16	C15	C9	H15	180.0°	179.9°
C16	C15	C9	N4	0.0°	0.3°
C16	C15	C9	C10	179.8°	180.0°
C15	C16	C17	H17	0.1°	0.1°
C15	C9	N4	C10	179.8°	179.7°
C15	C9	C10	N5	0.1°	0.1°
C15	C9	C10	C11	179.8°	179.7°
N4	C9	C10	N5	179.9°	179.8°
N4	C9	C10	C11	0.0°	0.1°
N4	C9	C15	H15	180.0°	179.8°
C9	C10	N5	C11	179.9°	179.7°
C9	C10	N5	C14	179.8°	180.0°
C9	C10	C11	C12	179.8°	179.8°
C10	C9	C15	H15	0.2°	0.1°
C9	C10	C11	H11	0.1°	0.0°
C10	N5	C14	C13	0.1°	0.0°
N5	C10	C11	C12	0.2°	0.5°
N5	C10	C11	H11	179.8°	179.8°
C10	N5	C14	H14	179.9°	180.0°
C11	C10	N5	C14	0.3°	0.3°
C10	C11	C12	C13	0.1°	0.5°
C10	C11	C12	H11	180.0°	179.7°
C10	C11	C12	H12	179.9°	179.7°
N5	C14	C13	H14	180.0°	180.0°
N5	C14	C13	C12	0.1°	0.1°
N5	C14	C13	H13	179.9°	179.9°
C14	C13	C12	H13	180.0°	179.9°
C14	C13	C12	C11	0.1°	0.3°
C14	C13	C12	H12	179.9°	179.9°
C13	C12	C11	H12	180.0°	179.8°
C13	C12	C11	H11	179.9°	179.8°
C12	C13	C14	H14	180.0°	180.0°
C11	C12	C13	H13	179.9°	179.8°
H51C	C5	H52C	H53C	120.0°	120.1°
H11C	C1	H12C	H13C	120.0°	120.0°
H20	C20	C19	H19	0.1°	0.0°
H19	C19	C18	H18	0.5°	0.0°
H18	C18	C17	H17	0.4°	0.1°
H11	C11	C12	H12	0.1°	0.1°
H14	C14	C13	H13	0.1°	0.1°
H13	C13	C12	H12	0.1°	0.0°

Release date:	2013-05-22
Definition date:	2013-03-21
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4BFQ