472

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.46Å	1.45Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C4	N1	sing	1.37Å	1.35Å
N1	C2	sing	1.35Å	1.36Å
C2	O1	doub	1.21Å	1.22Å
C3	C2	sing	1.52Å	1.55Å
N2	C4	doub	1.30Å	1.29Å
N2	C3	sing	1.47Å	1.51Å
C10	C3	sing	1.51Å	1.54Å
C3	C5	sing	1.51Å	1.54Å
N3	C4	sing	1.37Å	1.35Å
N3	HN3	sing	0.97Å	1.00Å
N3	HN3A	sing	0.97Å	1.00Å
C7	N4	doub	1.32Å	1.35Å	Aromatic
N4	C8	sing	1.32Å	1.35Å	Aromatic
C6	C5	doub	1.39Å	1.41Å	Aromatic
C5	C9	sing	1.39Å	1.40Å	Aromatic
N5	C20	doub	1.32Å	1.36Å	Aromatic
N5	C19	sing	1.32Å	1.35Å	Aromatic
C6	C7	sing	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C9	C8	doub	1.38Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C15	C10	doub	1.38Å	1.41Å	Aromatic
C10	C11	sing	1.38Å	1.41Å	Aromatic
C12	C11	doub	1.38Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C13	C12	sing	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C14	C13	doub	1.39Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C16	C14	sing	1.48Å	1.47Å	Aromatic
C14	C15	sing	1.39Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C20	C16	sing	1.39Å	1.39Å	Aromatic
C16	C17	doub	1.40Å	1.40Å	Aromatic
C18	C17	sing	1.38Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C19	C18	doub	1.38Å	1.39Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	H1	109.5°	109.4°
N1	C1	H1A	109.5°	109.5°
N1	C1	H1B	109.5°	109.5°
C1	N1	C4	128.1°	124.7°
C1	N1	C2	123.3°	124.7°
H1	C1	H1A	109.5°	109.4°
H1	C1	H1B	109.4°	109.5°
H1A	C1	H1B	109.5°	109.5°
C4	N1	C2	108.7°	110.6°
N1	C4	N2	116.4°	112.8°
N1	C4	N3	122.1°	123.6°
N1	C2	O1	125.1°	127.4°
N1	C2	C3	107.0°	105.1°
O1	C2	C3	127.8°	127.5°
C2	C3	N2	101.0°	103.9°
C2	C3	C10	107.4°	110.8°
C2	C3	C5	114.7°	110.3°
C4	N2	C3	106.9°	107.5°
N2	C4	N3	121.1°	123.6°
N2	C3	C10	113.0°	110.5°
N2	C3	C5	108.1°	110.6°
C10	C3	C5	112.2°	110.6°
C3	C10	C15	119.5°	119.9°
C3	C10	C11	122.9°	119.9°
C3	C5	C6	119.5°	120.8°
C3	C5	C9	123.1°	120.8°
C4	N3	HN3	120.0°	120.0°
C4	N3	HN3A	120.0°	120.0°
HN3	N3	HN3A	120.0°	120.0°
C7	N4	C8	116.6°	121.7°
N4	C7	C6	123.5°	120.8°
N4	C7	H7	118.2°	119.6°
N4	C8	C9	124.1°	120.7°
N4	C8	H8	117.9°	119.7°
C6	C5	C9	117.4°	118.4°
C5	C6	C7	119.5°	119.2°
C5	C6	H6	120.2°	120.4°
C5	C9	C8	118.9°	119.2°
C5	C9	H9	120.6°	120.4°
C20	N5	C19	117.0°	121.9°
N5	C20	C16	124.6°	120.6°
N5	C20	H20	117.7°	119.7°
N5	C19	C18	123.2°	121.0°
N5	C19	H19	118.4°	119.5°
C7	C6	H6	120.3°	120.5°
C6	C7	H7	118.2°	119.6°
C9	C8	H8	118.0°	119.6°
C8	C9	H9	120.5°	120.4°
C15	C10	C11	117.6°	120.2°
C10	C15	C14	122.8°	119.9°
C10	C15	H15	118.6°	120.1°
C10	C11	C12	120.5°	120.2°
C10	C11	H11	119.7°	119.9°
C12	C11	H11	119.8°	119.8°
C11	C12	C13	120.7°	120.1°
C11	C12	H12	119.6°	120.0°
C13	C12	H12	119.7°	119.9°
C12	C13	C14	120.4°	119.9°
C12	C13	H13	119.8°	120.1°
C14	C13	H13	119.8°	120.1°
C13	C14	C16	122.2°	120.1°
C13	C14	C15	118.0°	119.8°
C16	C14	C15	119.8°	120.1°
C14	C16	C20	122.2°	120.5°
C14	C16	C17	121.6°	120.6°
C14	C15	H15	118.6°	120.1°
C20	C16	C17	116.2°	118.9°
C16	C20	H20	117.7°	119.8°
C16	C17	C18	120.6°	118.3°
C16	C17	H17	119.7°	120.8°
C18	C17	H17	119.7°	120.8°
C17	C18	C19	118.3°	119.3°
C17	C18	H18	120.9°	120.3°
C19	C18	H18	120.9°	120.3°
C18	C19	H19	118.4°	119.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	H1	H1A	120.0°	119.9°
N1	C1	H1	H1B	120.0°	120.0°
N1	C1	H1A	H1B	120.0°	120.1°
C1	N1	C4	C2	180.0°	179.6°
C1	N1	C2	O1	0.6°	0.1°
C1	N1	C2	C3	179.3°	180.0°
C1	N1	C4	N2	179.6°	179.8°
C1	N1	C4	N3	7.1°	0.3°
H1	C1	H1A	H1B	120.0°	120.0°
H1	C1	N1	C4	180.0°	90.4°
H1	C1	N1	C2	0.0°	90.1°
H1A	C1	N1	C4	60.0°	29.6°
H1A	C1	N1	C2	120.0°	150.0°
H1B	C1	N1	C4	60.0°	149.6°
H1B	C1	N1	C2	119.9°	29.9°
C4	N1	C2	O1	179.4°	179.7°
C4	N1	C2	C3	0.6°	0.4°
N1	C4	N2	N3	172.6°	179.5°
N1	C4	N2	C3	1.3°	0.5°
N1	C4	N3	HN3	172.2°	179.4°
N1	C4	N3	HN3A	7.8°	0.6°
N1	C2	O1	C3	178.5°	179.9°
C2	N1	C4	N2	0.4°	0.6°
N1	C2	C3	N2	1.3°	0.1°
N1	C2	C3	C10	117.3°	118.8°
N1	C2	C3	C5	117.3°	118.5°
C2	N1	C4	N3	173.0°	180.0°
O1	C2	C3	N2	180.0°	180.0°
O1	C2	C3	C10	61.4°	61.3°
O1	C2	C3	C5	64.0°	61.5°
C2	C3	N2	C4	1.5°	0.2°
C2	C3	N2	C10	114.5°	118.9°
C2	C3	N2	C5	120.7°	118.4°
C2	C3	C10	C5	126.9°	122.6°
C2	C3	C5	C6	149.3°	129.4°
C2	C3	C5	C9	30.7°	50.5°
C2	C3	C10	C15	60.9°	49.9°
C2	C3	C10	C11	118.8°	130.4°
C4	N2	C3	C10	112.9°	118.6°
C4	N2	C3	C5	122.3°	118.6°
N2	C4	N3	HN3	0.0°	0.0°
N2	C4	N3	HN3A	180.0°	180.0°
N2	C3	C10	C5	122.5°	122.8°
C3	N2	C4	N3	173.9°	180.0°
N2	C3	C5	C6	37.5°	15.0°
N2	C3	C5	C9	142.5°	164.9°
N2	C3	C10	C15	49.6°	164.5°
N2	C3	C10	C11	130.6°	15.7°
C10	C3	C5	C6	87.8°	107.7°
C10	C3	C5	C9	92.3°	72.4°
C3	C10	C15	C11	179.8°	179.8°
C3	C10	C11	C12	179.9°	179.9°
C3	C10	C11	H11	0.1°	0.0°
C3	C10	C15	C14	179.9°	179.7°
C3	C10	C15	H15	0.1°	0.2°
C3	C5	C6	C9	180.0°	179.9°
C3	C5	C6	C7	179.9°	180.0°
C3	C5	C6	H6	0.1°	0.1°
C3	C5	C9	C8	180.0°	179.9°
C3	C5	C9	H9	0.1°	0.0°
C5	C3	C10	C15	172.1°	72.8°
C5	C3	C10	C11	8.1°	107.0°
C4	N3	HN3	HN3A	180.0°	179.9°
N4	C7	C6	C5	0.1°	0.1°
N4	C7	C6	H7	180.0°	179.9°
N4	C7	C6	H6	179.9°	180.0°
C7	N4	C8	C9	0.2°	0.0°
C7	N4	C8	H8	179.8°	180.0°
N4	C8	C9	C5	0.1°	0.0°
C8	N4	C7	C6	0.2°	0.0°
C8	N4	C7	H7	179.8°	180.0°
N4	C8	C9	H8	180.0°	179.9°
N4	C8	C9	H9	179.9°	180.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	H7	179.9°	180.0°
C6	C5	C9	C8	0.0°	0.0°
C6	C5	C9	H9	180.0°	179.9°
C9	C5	C6	C7	0.0°	0.1°
C9	C5	C6	H6	180.0°	180.0°
C5	C9	C8	H9	180.0°	180.0°
C5	C9	C8	H8	179.9°	180.0°
N5	C20	C16	C14	180.0°	180.0°
N5	C20	C16	H20	180.0°	180.0°
N5	C20	C16	C17	0.2°	0.0°
C20	N5	C19	C18	0.1°	0.1°
C20	N5	C19	H19	179.9°	179.9°
C19	N5	C20	C16	0.2°	0.0°
N5	C19	C18	C17	0.1°	0.1°
N5	C19	C18	H19	180.0°	179.9°
N5	C19	C18	H18	180.0°	180.0°
C19	N5	C20	H20	179.8°	180.0°
H6	C6	C7	H7	0.1°	0.0°
H8	C8	C9	H9	0.1°	0.1°
C15	C10	C11	C12	0.1°	0.3°
C15	C10	C11	H11	179.9°	179.8°
C10	C15	C14	C13	0.1°	0.5°
C10	C15	C14	C16	179.5°	179.7°
C10	C15	C14	H15	180.0°	179.5°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C10	C11	C12	H12	179.9°	180.0°
C11	C10	C15	C14	0.1°	0.5°
C11	C10	C15	H15	179.9°	180.0°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.0°	0.0°
C11	C12	C13	H13	179.9°	179.9°
H11	C11	C12	C13	180.0°	180.0°
H11	C11	C12	H12	0.1°	0.0°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C16	179.5°	179.9°
C12	C13	C14	C15	0.0°	0.3°
H12	C12	C13	C14	179.9°	180.0°
H12	C12	C13	H13	0.1°	0.1°
C13	C14	C16	C15	179.4°	179.8°
C13	C14	C15	H15	179.9°	180.0°
C13	C14	C16	C20	129.5°	180.0°
C13	C14	C16	C17	50.8°	0.0°
H13	C13	C14	C16	0.5°	0.1°
H13	C13	C14	C15	179.9°	179.8°
C16	C14	C15	H15	0.5°	0.3°
C14	C16	C20	C17	179.8°	180.0°
C14	C16	C17	C18	180.0°	179.9°
C14	C16	C17	H17	0.1°	0.1°
C14	C16	C20	H20	0.0°	0.0°
C15	C14	C16	C20	51.1°	0.2°
C15	C14	C16	C17	128.6°	179.8°
C20	C16	C17	C18	0.2°	0.0°
C20	C16	C17	H17	179.8°	180.0°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C19	0.1°	0.1°
C16	C17	C18	H18	179.9°	180.0°
C17	C16	C20	H20	179.8°	180.0°
C17	C18	C19	H18	180.0°	179.9°
C17	C18	C19	H19	180.0°	180.0°
H17	C17	C18	C19	179.9°	179.9°
H17	C17	C18	H18	0.1°	0.0°
H18	C18	C19	H19	0.0°	0.1°

Definition date:	2009-08-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3IN3