AK1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N30	C31	sing	1.32Å	1.28Å	Aromatic
C31	C27	doub	1.33Å	1.35Å	Aromatic
C31	H31	sing	1.08Å	1.08Å
C27	S28	sing	1.76Å	1.57Å	Aromatic
C27	C12	sing	1.51Å	1.53Å
F26	C23	sing	1.40Å	1.32Å
C23	F24	sing	1.40Å	1.32Å
C23	C18	sing	1.51Å	1.50Å
C23	F25	sing	1.40Å	1.32Å
C17	C15	doub	1.39Å	1.40Å	Aromatic
C17	C18	sing	1.38Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C21	C20	doub	1.38Å	1.39Å	Aromatic
C19	C20	sing	1.38Å	1.39Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
N22	C15	sing	1.40Å	1.36Å
C15	C21	sing	1.39Å	1.40Å	Aromatic
C12	C11	sing	1.53Å	1.53Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
N13	C14	sing	1.35Å	1.34Å
N22	C14	sing	1.35Å	1.34Å
C14	O16	doub	1.22Å	1.23Å
C11	N10	sing	1.46Å	1.48Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
N8	C9	doub	1.33Å	1.34Å	Aromatic
C9	N10	sing	1.38Å	1.34Å
C9	C4	sing	1.41Å	1.37Å	Aromatic
C7	N8	sing	1.32Å	1.46Å	Aromatic
C7	N6	doub	1.31Å	1.45Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C3	C4	doub	1.40Å	1.33Å	Aromatic
C4	S5	sing	1.76Å	1.68Å	Aromatic
N6	C3	sing	1.35Å	1.33Å	Aromatic
C3	C2	sing	1.40Å	1.27Å	Aromatic
C2	C1	doub	1.32Å	1.28Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C1	S5	sing	1.76Å	1.67Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
N30	C29	doub	1.30Å	1.33Å	Aromatic
N13	C29	sing	1.39Å	1.34Å
C29	S28	sing	1.71Å	1.58Å	Aromatic
N10	HN10	sing	0.97Å	1.00Å
C18	C19	doub	1.38Å	1.39Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
N22	HN22	sing	0.97Å	1.00Å
N13	HN13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N30	C31	C27	112.8°	114.6°
N30	C31	H31	123.6°	122.7°
C31	N30	C29	111.9°	116.9°
C27	C31	H31	123.6°	122.7°
C31	C27	S28	110.3°	108.1°
C31	C27	C12	123.9°	126.0°
S28	C27	C12	125.8°	126.0°
C27	S28	C29	93.6°	90.4°
C27	C12	C11	112.7°	109.5°
C27	C12	H12	108.4°	109.5°
C27	C12	H12A	107.7°	109.5°
F26	C23	F24	109.5°	109.5°
F26	C23	C18	110.4°	109.5°
F26	C23	F25	108.8°	109.5°
F24	C23	C18	109.9°	109.5°
F24	C23	F25	108.5°	109.4°
C18	C23	F25	109.6°	109.4°
C23	C18	C17	121.1°	120.0°
C23	C18	C19	118.9°	120.0°
C15	C17	C18	120.3°	119.9°
C15	C17	H17	119.9°	120.0°
C17	C15	N22	119.3°	120.1°
C17	C15	C21	119.0°	119.9°
C18	C17	H17	119.8°	120.0°
C17	C18	C19	120.0°	120.0°
C21	C20	C19	120.1°	120.1°
C21	C20	H20	120.0°	120.0°
C20	C21	C15	120.6°	119.9°
C20	C21	H21	119.7°	120.0°
C19	C20	H20	120.0°	120.0°
C20	C19	C18	120.0°	120.2°
C20	C19	H19	120.0°	119.9°
N22	C15	C21	121.7°	120.0°
C15	N22	C14	125.6°	120.0°
C15	N22	HN22	117.2°	120.0°
C15	C21	H21	119.7°	120.1°
C11	C12	H12	108.4°	109.5°
C11	C12	H12A	107.7°	109.4°
C12	C11	N10	111.5°	109.5°
C12	C11	H11	108.8°	109.4°
C12	C11	H11A	108.3°	109.4°
H12	C12	H12A	112.0°	109.4°
N13	C14	N22	116.4°	120.0°
N13	C14	O16	121.3°	120.0°
C14	N13	C29	125.4°	120.0°
C14	N13	HN13	117.3°	120.0°
N22	C14	O16	122.3°	120.0°
C14	N22	HN22	117.2°	120.0°
N10	C11	H11	108.8°	109.5°
N10	C11	H11A	108.4°	109.5°
C11	N10	C9	126.2°	120.0°
C11	N10	HN10	104.2°	120.0°
H11	C11	H11A	111.1°	109.5°
N8	C9	N10	116.7°	120.6°
N8	C9	C4	120.7°	118.8°
C9	N8	C7	123.1°	120.8°
N10	C9	C4	122.6°	120.6°
C9	N10	HN10	104.2°	120.0°
C9	C4	C3	121.0°	118.8°
C9	C4	S5	129.4°	131.6°
N8	C7	N6	109.9°	122.5°
N8	C7	H7	125.1°	118.7°
N6	C7	H7	125.0°	118.8°
C7	N6	C3	125.6°	121.2°
C3	C4	S5	109.6°	109.5°
C4	C3	N6	119.7°	117.8°
C4	C3	C2	115.5°	112.5°
C4	S5	C1	88.1°	91.5°
N6	C3	C2	124.8°	129.7°
C3	C2	C1	112.9°	115.8°
C3	C2	H2	123.6°	122.1°
C1	C2	H2	123.6°	122.1°
C2	C1	S5	113.9°	110.7°
C2	C1	H1	123.1°	124.6°
S5	C1	H1	123.1°	124.7°
N30	C29	N13	121.1°	124.9°
N30	C29	S28	111.4°	110.1°
N13	C29	S28	127.5°	125.0°
C29	N13	HN13	117.3°	120.0°
C18	C19	H19	120.0°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N30	C31	C27	H31	180.0°	179.8°
N30	C31	C27	S28	0.4°	0.2°
N30	C31	C27	C12	179.5°	179.8°
C31	N30	C29	N13	177.7°	180.0°
C31	N30	C29	S28	1.9°	0.2°
C31	C27	S28	C12	179.1°	180.0°
C31	C27	C12	C11	122.7°	90.0°
C31	C27	C12	H12	2.7°	150.0°
C31	C27	C12	H12A	118.7°	30.0°
C27	C31	N30	C29	1.5°	0.0°
C31	C27	S28	C29	0.6°	0.3°
H31	C31	C27	S28	179.6°	180.0°
H31	C31	C27	C12	0.5°	0.0°
H31	C31	N30	C29	178.6°	179.8°
S28	C27	C12	C11	58.4°	90.0°
S28	C27	C12	H12	178.4°	30.0°
S28	C27	C12	H12A	60.2°	150.0°
C27	S28	C29	N30	1.4°	0.3°
C27	S28	C29	N13	178.1°	180.0°
C27	C12	C11	H12	120.0°	120.1°
C27	C12	C11	H12A	118.6°	120.0°
C27	C12	H12	H12A	118.7°	120.0°
C27	C12	C11	N10	176.6°	180.0°
C27	C12	C11	H11	56.6°	60.0°
C27	C12	C11	H11A	64.2°	60.0°
C12	C27	S28	C29	178.5°	179.7°
F26	C23	F24	C18	121.4°	120.0°
F26	C23	F24	F25	118.7°	120.0°
F26	C23	C18	F25	119.8°	120.0°
F26	C23	C18	C17	17.3°	150.0°
F26	C23	C18	C19	162.1°	30.0°
F24	C23	C18	F25	119.2°	119.9°
F24	C23	C18	C17	103.6°	90.0°
F24	C23	C18	C19	76.9°	90.0°
C23	C18	C17	C15	179.7°	180.0°
C23	C18	C17	C19	179.5°	180.0°
C23	C18	C17	H17	0.3°	0.2°
C23	C18	C19	C20	179.5°	180.0°
C23	C18	C19	H19	0.5°	0.0°
F25	C23	C18	C17	137.2°	30.0°
F25	C23	C18	C19	42.3°	150.0°
C15	C17	C18	H17	180.0°	179.7°
C17	C15	C21	C20	0.3°	0.0°
C17	C15	N22	C21	179.6°	180.0°
C17	C15	N22	C14	175.2°	144.9°
C15	C17	C18	C19	0.2°	0.0°
C17	C15	C21	H21	179.7°	180.0°
C17	C15	N22	HN22	4.8°	35.1°
C17	C18	C19	C20	0.1°	0.0°
C18	C17	C15	N22	179.9°	180.0°
C18	C17	C15	C21	0.3°	0.0°
C17	C18	C19	H19	179.9°	180.0°
H17	C17	C15	N22	0.1°	0.3°
H17	C17	C15	C21	179.7°	179.7°
H17	C17	C18	C19	179.8°	179.8°
C21	C20	C19	H20	180.0°	180.0°
C20	C21	C15	N22	179.8°	180.0°
C20	C21	C15	H21	180.0°	179.9°
C21	C20	C19	C18	0.0°	0.0°
C21	C20	C19	H19	180.0°	179.9°
C19	C20	C21	C15	0.1°	0.0°
C20	C19	C18	H19	180.0°	179.9°
C19	C20	C21	H21	179.9°	179.9°
H20	C20	C21	C15	179.9°	180.0°
H20	C20	C19	C18	180.0°	179.9°
H20	C20	C19	H19	0.0°	0.0°
H20	C20	C21	H21	0.1°	0.1°
C15	N22	C14	N13	172.1°	175.3°
C15	N22	C14	HN22	180.0°	180.0°
C15	N22	C14	O16	8.4°	4.6°
N22	C15	C21	H21	0.2°	0.0°
C21	C15	N22	C14	5.2°	35.1°
C21	C15	N22	HN22	174.8°	144.9°
C11	C12	H12	H12A	118.7°	120.0°
C12	C11	N10	H11	120.0°	120.0°
C12	C11	N10	H11A	119.1°	120.0°
C12	C11	H11	H11A	119.1°	120.0°
C12	C11	N10	C9	83.4°	180.0°
C12	C11	N10	HN10	36.6°	0.0°
H12	C12	C11	N10	63.3°	60.0°
H12	C12	C11	H11	176.6°	180.0°
H12	C12	C11	H11A	55.8°	60.0°
H12A	C12	C11	N10	58.0°	60.0°
H12A	C12	C11	H11	62.0°	60.0°
H12A	C12	C11	H11A	177.2°	180.0°
N13	C14	N22	O16	179.5°	179.9°
C14	N13	C29	N30	179.6°	0.0°
C14	N13	C29	HN13	180.0°	179.9°
C14	N13	C29	S28	0.9°	179.7°
N13	C14	N22	HN22	7.8°	4.6°
N22	C14	N13	C29	178.7°	180.0°
N22	C14	N13	HN13	1.3°	0.1°
O16	C14	N13	C29	1.8°	0.1°
O16	C14	N22	HN22	171.6°	175.4°
O16	C14	N13	HN13	178.2°	180.0°
N10	C11	H11	H11A	119.2°	120.1°
C11	N10	C9	N8	2.1°	0.2°
C11	N10	C9	HN10	120.0°	180.0°
C11	N10	C9	C4	179.3°	180.0°
H11	C11	N10	C9	156.6°	60.0°
H11	C11	N10	HN10	83.4°	120.0°
H11A	C11	N10	C9	35.7°	60.0°
H11A	C11	N10	HN10	155.7°	120.0°
N8	C9	N10	C4	178.5°	179.7°
C9	N8	C7	N6	0.0°	0.5°
C9	N8	C7	H7	180.0°	180.0°
N8	C9	C4	C3	1.0°	0.3°
N8	C9	C4	S5	179.9°	179.8°
N8	C9	N10	HN10	117.9°	179.8°
N10	C9	N8	C7	179.1°	179.8°
N10	C9	C4	C3	179.5°	180.0°
N10	C9	C4	S5	1.4°	0.1°
C4	C9	N8	C7	0.5°	0.5°
C9	C4	C3	S5	179.3°	180.0°
C9	C4	C3	N6	0.9°	0.0°
C9	C4	C3	C2	179.6°	180.0°
C9	C4	S5	C1	179.7°	180.0°
C4	C9	N10	HN10	60.7°	0.0°
N8	C7	N6	H7	180.0°	179.5°
N8	C7	N6	C3	0.1°	0.2°
C7	N6	C3	C4	0.4°	0.0°
C7	N6	C3	C2	179.0°	180.0°
H7	C7	N6	C3	179.9°	179.7°
C4	C3	N6	C2	178.6°	180.0°
C4	C3	C2	C1	0.3°	0.0°
C4	C3	C2	H2	179.7°	179.9°
C3	C4	S5	C1	1.1°	0.0°
S5	C4	C3	N6	179.8°	180.0°
S5	C4	C3	C2	1.1°	0.0°
C4	S5	C1	C2	1.0°	0.0°
C4	S5	C1	H1	178.9°	180.0°
N6	C3	C2	C1	179.0°	180.0°
N6	C3	C2	H2	1.0°	0.1°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	S5	0.7°	0.0°
C3	C2	C1	H1	179.3°	180.0°
C2	C1	S5	H1	180.0°	179.9°
H2	C2	C1	S5	179.4°	179.9°
H2	C2	C1	H1	0.6°	0.1°
N30	C29	N13	S28	179.5°	179.7°
N30	C29	N13	HN13	0.4°	179.9°
S28	C29	N13	HN13	179.1°	0.4°

Definition date:	2008-05-05
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3D14