HLI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C1	sing	1.53Å	1.52Å
C1	O5	sing	1.43Å	1.43Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C3	N1	sing	1.34Å	1.32Å	Aromatic
N1	C4	doub	1.31Å	1.32Å	Aromatic
C6	O1	doub	1.22Å	1.23Å
O3	P1	doub	1.48Å	1.58Å
C11	P1	sing	1.81Å	1.76Å
P1	O2	sing	1.61Å	1.48Å
P1	O4	sing	1.61Å	1.64Å
C18	CL1	sing	1.74Å	1.74Å
C3	C2	doub	1.40Å	1.38Å	Aromatic
C6	C2	sing	1.40Å	1.37Å
C2	N2	sing	1.38Å	1.32Å	Aromatic
C4	N2	sing	1.36Å	1.33Å	Aromatic
N2	C8	sing	1.46Å	1.48Å
O2	HO2	sing	0.97Å	0.95Å
N4	C3	sing	1.35Å	1.34Å
C5	N3	sing	1.36Å	1.42Å
N3	C6	sing	1.35Å	1.41Å
N3	HN3	sing	0.97Å	1.00Å
C4	C7	sing	1.48Å	1.38Å
C5	N4	doub	1.31Å	1.35Å
O4	HO4	sing	0.97Å	0.95Å
N5	C5	sing	1.37Å	1.35Å
C14	N5	sing	1.46Å	1.48Å
O5	C15	sing	1.36Å	1.37Å
C13	C7	doub	1.40Å	1.41Å	Aromatic
C7	C9	sing	1.40Å	1.40Å	Aromatic
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C9	C10	doub	1.38Å	1.40Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C11	C10	sing	1.38Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C12	C11	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C15	C16	doub	1.39Å	1.40Å	Aromatic
C15	C20	sing	1.39Å	1.40Å	Aromatic
C16	C17	sing	1.38Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C18	doub	1.38Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C19	C18	sing	1.38Å	1.40Å	Aromatic
C20	C19	doub	1.38Å	1.40Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C14	H14B	sing	1.09Å	1.10Å
N5	HN5	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C1	O5	107.2°	109.5°
C8	C1	H1	110.0°	109.4°
C8	C1	H1A	110.0°	109.5°
C1	C8	N2	111.4°	109.5°
C1	C8	H8	109.0°	109.5°
C1	C8	H8A	109.0°	109.5°
O5	C1	H1	110.0°	109.4°
O5	C1	H1A	110.0°	109.5°
C1	O5	C15	114.4°	117.0°
H1	C1	H1A	109.5°	109.5°
C3	N1	C4	109.8°	109.9°
N1	C3	C2	106.5°	107.2°
N1	C3	N4	131.6°	133.6°
N1	C4	N2	107.8°	109.6°
N1	C4	C7	123.0°	125.2°
O1	C6	C2	118.7°	120.8°
O1	C6	N3	123.0°	120.7°
O3	P1	C11	107.4°	109.5°
O3	P1	O2	105.1°	109.5°
O3	P1	O4	105.1°	109.5°
C11	P1	O2	118.8°	109.4°
C11	P1	O4	107.9°	109.4°
P1	C11	C10	119.4°	119.8°
P1	C11	C12	118.3°	119.9°
O2	P1	O4	111.4°	109.5°
P1	O2	HO2	109.5°	114.0°
P1	O4	HO4	109.5°	114.0°
CL1	C18	C17	120.4°	120.0°
CL1	C18	C19	120.7°	120.0°
C3	C2	C6	120.1°	119.1°
C3	C2	N2	107.3°	106.4°
C2	C3	N4	121.9°	119.2°
C6	C2	N2	132.6°	134.5°
C2	C6	N3	118.3°	118.5°
C2	N2	C4	108.6°	106.9°
C2	N2	C8	124.1°	126.5°
C4	N2	C8	127.3°	126.6°
N2	C4	C7	129.2°	125.2°
N2	C8	H8	109.0°	109.5°
N2	C8	H8A	109.0°	109.5°
C3	N4	C5	121.0°	121.0°
C5	N3	C6	119.8°	120.2°
C5	N3	HN3	120.1°	119.9°
N3	C5	N4	119.0°	122.0°
N3	C5	N5	120.9°	119.0°
C6	N3	HN3	120.1°	119.9°
C4	C7	C13	120.0°	120.1°
C4	C7	C9	119.3°	120.1°
N4	C5	N5	120.2°	119.0°
C5	N5	C14	120.0°	120.0°
C5	N5	HN5	120.0°	120.0°
N5	C14	H14	109.5°	109.5°
N5	C14	H14A	109.5°	109.4°
N5	C14	H14B	109.5°	109.5°
C14	N5	HN5	120.0°	120.1°
O5	C15	C16	121.7°	120.1°
O5	C15	C20	118.9°	120.0°
C13	C7	C9	120.6°	119.8°
C7	C13	C12	120.3°	119.8°
C7	C13	H13	119.9°	120.1°
C7	C9	C10	119.4°	119.8°
C7	C9	H9	120.3°	120.1°
H8	C8	H8A	109.4°	109.5°
C10	C9	H9	120.3°	120.1°
C9	C10	C11	119.2°	120.2°
C9	C10	H10	120.4°	119.9°
C11	C10	H10	120.4°	120.0°
C10	C11	C12	122.3°	120.3°
C11	C12	C13	118.2°	120.2°
C11	C12	H12	120.9°	120.0°
C13	C12	H12	120.9°	119.9°
C12	C13	H13	119.9°	120.1°
H14	C14	H14A	109.5°	109.4°
H14	C14	H14B	109.5°	109.5°
H14A	C14	H14B	109.5°	109.5°
C16	C15	C20	119.3°	119.9°
C15	C16	C17	120.4°	119.9°
C15	C16	H16	119.8°	120.0°
C15	C20	C19	120.2°	119.9°
C15	C20	H20	119.9°	120.0°
C17	C16	H16	119.8°	120.1°
C16	C17	C18	120.5°	120.1°
C16	C17	H17	119.8°	119.9°
C18	C17	H17	119.8°	120.0°
C17	C18	C19	118.9°	120.1°
C18	C19	C20	120.7°	120.1°
C18	C19	H19	119.7°	120.0°
C20	C19	H19	119.7°	120.0°
C19	C20	H20	119.9°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C1	O5	H1	119.7°	120.0°
C8	C1	O5	H1A	119.6°	120.0°
C8	C1	H1	H1A	121.0°	120.0°
C1	C8	N2	C2	81.7°	85.6°
C1	C8	N2	C4	99.6°	94.5°
C1	C8	N2	H8	120.3°	120.0°
C1	C8	N2	H8A	120.3°	120.0°
C8	C1	O5	C15	176.1°	180.0°
C1	C8	H8	H8A	119.1°	120.0°
O5	C1	H1	H1A	121.0°	120.0°
O5	C1	C8	N2	74.3°	180.0°
O5	C1	C8	H8	165.4°	60.0°
O5	C1	C8	H8A	46.0°	60.0°
C1	O5	C15	C16	13.6°	180.0°
C1	O5	C15	C20	167.1°	0.3°
H1	C1	C8	N2	166.1°	60.0°
H1	C1	O5	C15	64.3°	60.0°
H1	C1	C8	H8	45.7°	180.0°
H1	C1	C8	H8A	73.6°	60.0°
H1A	C1	C8	N2	45.4°	60.0°
H1A	C1	O5	C15	56.4°	60.0°
H1A	C1	C8	H8	75.0°	60.0°
H1A	C1	C8	H8A	165.6°	180.0°
N1	C3	C2	N4	179.8°	179.9°
N1	C3	C2	C6	179.8°	180.0°
N1	C3	C2	N2	0.3°	0.0°
C3	N1	C4	N2	0.1°	0.1°
C3	N1	C4	C7	179.2°	180.0°
N1	C3	N4	C5	179.8°	179.9°
C4	N1	C3	C2	0.2°	0.1°
N1	C4	N2	C2	0.1°	0.1°
N1	C4	N2	C7	179.0°	179.9°
N1	C4	N2	C8	178.9°	180.0°
C4	N1	C3	N4	179.5°	180.0°
N1	C4	C7	C13	141.0°	21.1°
N1	C4	C7	C9	36.5°	158.7°
O1	C6	C2	C3	179.5°	179.9°
O1	C6	C2	N3	179.6°	180.0°
O1	C6	C2	N2	0.6°	0.1°
O1	C6	N3	C5	179.6°	179.9°
O1	C6	N3	HN3	0.4°	0.0°
O3	P1	C11	O2	119.0°	120.0°
O3	P1	C11	O4	112.9°	120.0°
O3	P1	O2	O4	113.4°	120.0°
O3	P1	O2	HO2	0.0°	60.0°
O3	P1	O4	HO4	0.0°	180.0°
O3	P1	C11	C10	109.2°	65.0°
O3	P1	C11	C12	71.0°	115.0°
C11	P1	O2	O4	126.4°	120.0°
C11	P1	O2	HO2	120.2°	180.0°
C11	P1	O4	HO4	114.4°	60.0°
P1	C11	C10	C9	179.8°	180.0°
P1	C11	C10	C12	179.8°	179.9°
P1	C11	C10	H10	0.2°	0.1°
P1	C11	C12	C13	179.8°	179.7°
P1	C11	C12	H12	0.2°	0.1°
O2	P1	O4	HO4	113.4°	60.0°
O2	P1	C11	C10	131.8°	175.0°
O2	P1	C11	C12	48.0°	5.0°
O4	P1	O2	HO2	113.4°	60.0°
O4	P1	C11	C10	3.8°	55.1°
O4	P1	C11	C12	176.0°	125.0°
CL1	C18	C17	C16	179.7°	180.0°
CL1	C18	C17	C19	179.3°	180.0°
CL1	C18	C17	H17	0.3°	0.0°
CL1	C18	C19	C20	179.4°	179.7°
CL1	C18	C19	H19	0.6°	0.0°
C3	C2	C6	N2	179.9°	180.0°
C3	C2	N2	C4	0.2°	0.0°
C3	C2	N2	C8	179.1°	180.0°
C3	C2	C6	N3	0.2°	0.0°
C2	C3	N4	C5	0.5°	0.0°
C6	C2	N2	C4	179.9°	180.0°
C6	C2	N2	C8	1.0°	0.0°
C6	C2	C3	N4	0.4°	0.0°
C2	C6	N3	C5	0.0°	0.0°
C2	C6	N3	HN3	180.0°	180.0°
C2	N2	C4	C8	178.9°	179.9°
N2	C2	C3	N4	179.5°	180.0°
N2	C2	C6	N3	179.7°	180.0°
C2	N2	C4	C7	178.9°	180.0°
C2	N2	C8	H8	38.6°	34.4°
C2	N2	C8	H8A	158.0°	154.4°
N2	C4	C7	C13	37.9°	159.0°
N2	C4	C7	C9	144.7°	21.2°
C4	N2	C8	H8	140.1°	145.5°
C4	N2	C8	H8A	20.7°	25.5°
C8	N2	C4	C7	0.1°	0.1°
N2	C8	H8	H8A	119.1°	120.0°
C3	N4	C5	N3	0.3°	0.0°
C3	N4	C5	N5	179.6°	180.0°
C5	N3	C6	HN3	180.0°	180.0°
N3	C5	N4	N5	179.9°	180.0°
N3	C5	N5	C14	109.6°	179.9°
N3	C5	N5	HN5	70.5°	0.1°
C6	N3	C5	N4	0.1°	0.0°
C6	N3	C5	N5	179.8°	180.0°
HN3	N3	C5	N4	179.9°	180.0°
HN3	N3	C5	N5	0.2°	0.0°
C4	C7	C13	C9	177.4°	179.8°
C4	C7	C9	C10	179.1°	179.9°
C4	C7	C9	H9	1.0°	0.0°
C4	C7	C13	C12	179.5°	179.7°
C4	C7	C13	H13	0.5°	0.1°
N4	C5	N5	C14	70.3°	0.1°
N4	C5	N5	HN5	109.7°	179.9°
C5	N5	C14	HN5	180.0°	179.9°
C5	N5	C14	H14	180.0°	180.0°
C5	N5	C14	H14A	60.0°	60.1°
C5	N5	C14	H14B	60.0°	60.0°
N5	C14	H14	H14A	120.0°	119.9°
N5	C14	H14	H14B	120.0°	120.1°
N5	C14	H14A	H14B	120.0°	120.1°
O5	C15	C16	C20	179.3°	179.7°
O5	C15	C16	C17	179.6°	180.0°
O5	C15	C16	H16	0.4°	0.1°
O5	C15	C20	C19	179.9°	179.8°
O5	C15	C20	H20	0.1°	0.1°
C13	C7	C9	C10	1.6°	0.3°
C13	C7	C9	H9	178.4°	179.8°
C7	C13	C12	C11	1.4°	0.5°
C7	C13	C12	H13	180.0°	179.8°
C7	C13	C12	H12	178.6°	179.7°
C7	C9	C10	H9	180.0°	179.9°
C7	C9	C10	C11	0.6°	0.0°
C7	C9	C10	H10	179.4°	180.0°
C9	C7	C13	C12	2.1°	0.5°
C9	C7	C13	H13	177.9°	179.7°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.0°	0.1°
H9	C9	C10	C11	179.5°	179.9°
H9	C9	C10	H10	0.6°	0.0°
C10	C11	C12	C13	0.4°	0.2°
C10	C11	C12	H12	179.6°	180.0°
H10	C10	C11	C12	180.0°	180.0°
C11	C12	C13	H12	180.0°	179.8°
C11	C12	C13	H13	178.6°	179.7°
H12	C12	C13	H13	1.4°	0.1°
H14	C14	H14A	H14B	120.0°	120.0°
H14	C14	N5	HN5	0.0°	0.2°
H14A	C14	N5	HN5	120.0°	120.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.2°	0.0°
C15	C16	C17	H17	179.8°	180.0°
C16	C15	C20	C19	0.6°	0.5°
C16	C15	C20	H20	179.3°	179.7°
C20	C15	C16	C17	0.3°	0.3°
C20	C15	C16	H16	179.7°	179.7°
C15	C20	C19	C18	0.4°	0.5°
C15	C20	C19	H20	180.0°	179.7°
C15	C20	C19	H19	179.6°	179.7°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C19	0.4°	0.0°
H16	C16	C17	C18	179.8°	180.0°
H16	C16	C17	H17	0.2°	0.0°
C17	C18	C19	C20	0.1°	0.2°
C17	C18	C19	H19	179.9°	180.0°
H17	C17	C18	C19	179.6°	180.0°
C18	C19	C20	H19	180.0°	179.8°
C18	C19	C20	H20	179.5°	179.8°
H19	C19	C20	H20	0.5°	0.0°
H14B	C14	N5	HN5	120.0°	119.9°

Definition date:	2012-02-24
Last modified:	2012-04-06
Release status:	REL
Processing site:	RCSB
Derived from:	4DUM