JAN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.46Å	1.49Å
C1	H11A	sing	1.09Å	1.11Å
C1	H12	sing	1.09Å	1.12Å
C1	H13A	sing	1.09Å	1.12Å
N1	C2	sing	1.35Å	1.33Å	Aromatic
N1	C4	sing	1.37Å	1.32Å	Aromatic
C2	N2	doub	1.30Å	1.36Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
N2	C3	sing	1.34Å	1.35Å	Aromatic
C3	C4	doub	1.35Å	1.33Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.51Å	1.45Å
C5	C6	sing	1.51Å	1.43Å
C5	N3	sing	1.47Å	1.48Å
C5	C12	sing	1.51Å	1.44Å
C6	C7	doub	1.38Å	1.42Å	Aromatic
C6	C11	sing	1.38Å	1.42Å	Aromatic
C7	C8	sing	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C9	doub	1.38Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	CL1	sing	1.74Å	1.78Å
C9	C10	sing	1.38Å	1.41Å	Aromatic
C10	C11	doub	1.38Å	1.41Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	H11	sing	1.08Å	1.10Å
N3	HN31	sing	1.01Å	1.02Å
N3	HN32	sing	1.01Å	1.02Å
C12	C13	doub	1.37Å	1.43Å	Aromatic
C12	C15	sing	1.39Å	1.42Å	Aromatic
C13	C14	sing	1.40Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C17	doub	1.41Å	1.42Å	Aromatic
C14	C21	sing	1.47Å	1.43Å	Aromatic
C15	C16	doub	1.38Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C17	sing	1.39Å	1.41Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	N4	sing	1.38Å	1.43Å	Aromatic
N4	C18	sing	1.47Å	1.49Å
N4	C19	sing	1.34Å	1.41Å	Aromatic
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.12Å
C18	H183	sing	1.09Å	1.12Å
C19	O1	doub	1.22Å	1.23Å
C19	C20	sing	1.41Å	1.40Å	Aromatic
C20	C21	doub	1.37Å	1.41Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	sing	1.48Å	1.42Å	Aromatic
C22	C23	doub	1.40Å	1.41Å	Aromatic
C22	C27	sing	1.40Å	1.42Å	Aromatic
C23	C24	sing	1.38Å	1.41Å	Aromatic
C23	H23	sing	1.08Å	1.10Å
C24	CL2	sing	1.74Å	1.77Å
C24	C25	doub	1.38Å	1.41Å	Aromatic
C25	C26	sing	1.38Å	1.40Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C26	C27	doub	1.38Å	1.41Å	Aromatic
C26	H26	sing	1.08Å	1.10Å
C27	H27	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	H11A	106.7°	109.5°
N1	C1	H12	125.1°	109.5°
N1	C1	H13A	106.7°	109.4°
C1	N1	C2	125.2°	126.4°
C1	N1	C4	127.9°	126.4°
H11A	C1	H12	106.7°	109.5°
H11A	C1	H13A	102.9°	109.5°
H12	C1	H13A	106.7°	109.4°
C2	N1	C4	106.9°	107.2°
N1	C2	N2	107.3°	108.7°
N1	C2	H2	125.6°	125.6°
N1	C4	C3	112.0°	106.8°
N1	C4	C5	124.1°	126.6°
N2	C2	H2	127.2°	125.7°
C2	N2	C3	109.0°	109.3°
N2	C3	C4	104.7°	108.0°
N2	C3	H3	128.3°	126.0°
C4	C3	H3	127.0°	126.0°
C3	C4	C5	123.8°	126.6°
C4	C5	C6	112.5°	109.4°
C4	C5	N3	104.7°	109.4°
C4	C5	C12	114.6°	109.5°
C6	C5	N3	106.2°	109.5°
C6	C5	C12	114.0°	109.5°
C5	C6	C7	120.0°	120.0°
C5	C6	C11	121.1°	120.0°
N3	C5	C12	103.5°	109.5°
C5	N3	HN31	114.0°	106.6°
C5	N3	HN32	104.7°	106.7°
C5	C12	C13	121.5°	119.7°
C5	C12	C15	119.5°	119.8°
C7	C6	C11	118.9°	120.0°
C6	C7	C8	120.7°	120.1°
C6	C7	H7	120.2°	120.0°
C6	C11	C10	120.2°	120.0°
C6	C11	H11	120.1°	120.1°
C8	C7	H7	119.1°	120.0°
C7	C8	C9	120.2°	120.0°
C7	C8	H8	119.9°	120.1°
C9	C8	H8	119.9°	119.9°
C8	C9	CL1	119.4°	120.0°
C8	C9	C10	120.1°	120.0°
CL1	C9	C10	120.5°	120.0°
C9	C10	C11	119.9°	120.0°
C9	C10	H10	120.0°	120.0°
C11	C10	H10	120.1°	120.0°
C10	C11	H11	119.7°	119.9°
HN31	N3	HN32	114.0°	106.7°
C13	C12	C15	118.5°	120.5°
C12	C13	C14	121.1°	119.8°
C12	C13	H13	119.5°	120.1°
C12	C15	C16	120.7°	120.7°
C12	C15	H15	120.1°	119.6°
C14	C13	H13	119.3°	120.1°
C13	C14	C17	119.0°	119.9°
C13	C14	C21	121.5°	121.2°
C17	C14	C21	119.4°	118.9°
C14	C17	C16	119.8°	119.4°
C14	C17	N4	119.7°	119.7°
C14	C21	C20	119.6°	118.3°
C14	C21	C22	122.3°	120.9°
C16	C15	H15	119.1°	119.7°
C15	C16	C17	120.7°	119.7°
C15	C16	H16	119.3°	120.2°
C17	C16	H16	119.9°	120.1°
C16	C17	N4	120.4°	120.9°
C17	N4	C18	120.9°	119.4°
C17	N4	C19	120.1°	121.2°
C18	N4	C19	119.0°	119.4°
N4	C18	H181	108.1°	109.5°
N4	C18	H182	120.9°	109.5°
N4	C18	H183	108.2°	109.5°
N4	C19	O1	120.2°	119.2°
N4	C19	C20	120.0°	121.8°
H181	C18	H182	108.1°	109.4°
H181	C18	H183	101.8°	109.5°
H182	C18	H183	108.1°	109.4°
O1	C19	C20	119.8°	119.0°
C19	C20	C21	121.2°	120.1°
C19	C20	H20	118.9°	120.0°
C21	C20	H20	119.9°	120.0°
C20	C21	C22	117.9°	120.9°
C21	C22	C23	121.5°	120.2°
C21	C22	C27	119.3°	120.1°
C23	C22	C27	119.1°	119.7°
C22	C23	C24	119.8°	119.9°
C22	C23	H23	120.1°	120.1°
C22	C27	C26	120.7°	119.9°
C22	C27	H27	120.0°	120.0°
C24	C23	H23	120.1°	120.1°
C23	C24	CL2	120.2°	119.9°
C23	C24	C25	120.5°	120.1°
CL2	C24	C25	119.3°	119.9°
C24	C25	C26	119.9°	120.3°
C24	C25	H25	120.2°	119.9°
C26	C25	H25	119.9°	119.8°
C25	C26	C27	119.9°	120.2°
C25	C26	H26	119.9°	119.9°
C27	C26	H26	120.1°	119.9°
C26	C27	H27	119.3°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	H11A	H12	135.8°	120.0°
N1	C1	H11A	H13A	112.1°	120.0°
N1	C1	H12	H13A	125.3°	119.9°
C1	N1	C2	C4	179.3°	179.8°
C1	N1	C2	N2	179.2°	180.0°
C1	N1	C2	H2	0.8°	0.0°
C1	N1	C4	C3	179.2°	179.8°
C1	N1	C4	C5	3.4°	0.1°
H11A	C1	H12	H13A	109.5°	120.0°
H11A	C1	N1	C2	54.8°	88.1°
H11A	C1	N1	C4	124.4°	92.1°
H12	C1	N1	C2	180.0°	151.8°
H12	C1	N1	C4	0.9°	27.9°
H13A	C1	N1	C2	54.7°	31.9°
H13A	C1	N1	C4	126.1°	147.9°
N1	C2	N2	H2	180.0°	180.0°
N1	C2	N2	C3	0.0°	0.0°
C2	N1	C4	C3	0.1°	0.4°
C2	N1	C4	C5	175.8°	179.9°
C4	N1	C2	N2	0.0°	0.2°
C4	N1	C2	H2	180.0°	179.8°
N1	C4	C3	N2	0.1°	0.4°
N1	C4	C3	C5	175.8°	179.7°
N1	C4	C3	H3	180.0°	179.9°
N1	C4	C5	C6	58.8°	174.8°
N1	C4	C5	N3	56.1°	54.8°
N1	C4	C5	C12	168.8°	65.2°
C2	N2	C3	C4	0.0°	0.3°
C2	N2	C3	H3	180.0°	180.0°
H2	C2	N2	C3	180.0°	179.9°
N2	C3	C4	H3	180.0°	179.7°
N2	C3	C4	C5	175.8°	179.9°
C3	C4	C5	C6	116.4°	4.8°
C3	C4	C5	N3	128.6°	124.8°
C3	C4	C5	C12	15.9°	115.2°
H3	C3	C4	C5	4.2°	0.2°
C4	C5	C6	N3	114.0°	119.9°
C4	C5	C6	C12	132.6°	120.0°
C4	C5	N3	C12	120.4°	120.0°
C4	C5	C6	C7	46.7°	90.0°
C4	C5	C6	C11	135.8°	89.7°
C4	C5	N3	HN31	54.7°	173.2°
C4	C5	N3	HN32	180.0°	73.0°
C4	C5	C12	C13	119.7°	145.7°
C4	C5	C12	C15	51.9°	34.1°
C6	C5	N3	C12	120.4°	120.1°
C5	C6	C7	C11	177.5°	179.7°
C5	C6	C7	C8	177.2°	180.0°
C5	C6	C7	H7	2.7°	0.0°
C5	C6	C11	C10	177.2°	179.7°
C5	C6	C11	H11	2.8°	0.3°
C6	C5	N3	HN31	64.5°	53.3°
C6	C5	N3	HN32	60.8°	167.1°
C6	C5	C12	C13	11.9°	94.4°
C6	C5	C12	C15	176.5°	85.9°
N3	C5	C6	C7	160.7°	30.0°
N3	C5	C6	C11	21.8°	150.3°
C5	N3	HN31	HN32	120.2°	113.8°
N3	C5	C12	C13	126.9°	25.7°
N3	C5	C12	C15	61.5°	154.0°
C12	C5	C6	C7	85.9°	150.1°
C12	C5	C6	C11	91.5°	30.3°
C12	C5	N3	HN31	175.1°	66.8°
C12	C5	N3	HN32	59.6°	47.0°
C5	C12	C13	C15	171.7°	179.7°
C5	C12	C13	C14	169.9°	179.8°
C5	C12	C13	H13	10.1°	0.0°
C5	C12	C15	C16	170.0°	180.0°
C5	C12	C15	H15	10.0°	0.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.0°	0.0°
C6	C7	C8	H8	180.0°	180.0°
C7	C6	C11	C10	0.3°	0.6°
C7	C6	C11	H11	179.7°	180.0°
C11	C6	C7	C8	0.3°	0.4°
C11	C6	C7	H7	179.8°	179.7°
C6	C11	C10	C9	0.1°	0.6°
C6	C11	C10	H11	180.0°	179.4°
C6	C11	C10	H10	180.0°	179.7°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	CL1	178.3°	180.0°
C7	C8	C9	C10	0.3°	0.0°
H7	C7	C8	C9	180.0°	180.0°
H7	C7	C8	H8	0.0°	0.0°
C8	C9	CL1	C10	178.5°	180.0°
C8	C9	C10	C11	0.2°	0.2°
C8	C9	C10	H10	179.8°	180.0°
H8	C8	C9	CL1	1.7°	0.0°
H8	C8	C9	C10	179.7°	180.0°
CL1	C9	C10	C11	178.3°	179.7°
CL1	C9	C10	H10	1.7°	0.0°
C9	C10	C11	H10	180.0°	179.7°
C9	C10	C11	H11	180.0°	179.9°
H10	C10	C11	H11	0.0°	0.3°
C12	C13	C14	H13	180.0°	179.8°
C12	C13	C14	C17	0.2°	0.5°
C12	C13	C14	C21	176.8°	179.7°
C13	C12	C15	C16	1.8°	0.3°
C13	C12	C15	H15	178.2°	179.7°
C15	C12	C13	C14	1.8°	0.5°
C15	C12	C13	H13	178.2°	179.7°
C12	C15	C16	H15	180.0°	179.9°
C12	C15	C16	C17	0.4°	0.1°
C12	C15	C16	H16	179.6°	179.9°
C13	C14	C17	C21	177.1°	179.8°
C13	C14	C17	C16	1.2°	0.3°
C13	C14	C17	N4	175.9°	179.8°
C13	C14	C21	C20	175.2°	179.8°
C13	C14	C21	C22	9.6°	0.2°
H13	C13	C14	C17	179.8°	179.7°
H13	C13	C14	C21	3.2°	0.1°
C14	C17	C16	C15	1.2°	0.1°
C14	C17	C16	N4	177.1°	179.9°
C14	C17	C16	H16	178.8°	180.0°
C14	C17	N4	C18	179.5°	180.0°
C14	C17	N4	C19	0.2°	0.0°
C17	C14	C21	C20	1.8°	0.0°
C17	C14	C21	C22	173.4°	180.0°
C21	C14	C17	C16	178.4°	180.0°
C21	C14	C17	N4	1.2°	0.1°
C14	C21	C20	C19	1.0°	0.0°
C14	C21	C20	C22	175.4°	180.0°
C14	C21	C20	H20	179.0°	179.9°
C14	C21	C22	C23	62.9°	59.7°
C14	C21	C22	C27	119.6°	120.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	N4	175.9°	180.0°
H15	C15	C16	C17	179.6°	180.0°
H15	C15	C16	H16	0.4°	0.0°
C16	C17	N4	C18	3.4°	0.1°
C16	C17	N4	C19	176.9°	179.9°
H16	C16	C17	N4	4.0°	0.1°
C17	N4	C18	C19	179.7°	180.0°
C17	N4	C18	H181	54.7°	180.0°
C17	N4	C18	H182	180.0°	60.0°
C17	N4	C18	H183	54.7°	59.9°
C17	N4	C19	O1	177.3°	180.0°
C17	N4	C19	C20	1.0°	0.0°
N4	C18	H181	H182	132.5°	120.0°
N4	C18	H181	H183	113.8°	120.1°
N4	C18	H182	H183	125.3°	120.0°
C18	N4	C19	O1	3.0°	0.0°
C18	N4	C19	C20	178.7°	179.9°
C19	N4	C18	H181	124.9°	0.1°
C19	N4	C18	H182	0.3°	120.0°
C19	N4	C18	H183	125.6°	120.0°
N4	C19	O1	C20	178.3°	179.9°
N4	C19	C20	C21	0.4°	0.0°
N4	C19	C20	H20	179.6°	179.9°
H181	C18	H182	H183	109.4°	120.0°
O1	C19	C20	C21	178.0°	180.0°
O1	C19	C20	H20	2.1°	0.1°
C19	C20	C21	H20	180.0°	179.9°
C19	C20	C21	C22	174.4°	180.0°
C20	C21	C22	C23	121.8°	120.3°
C20	C21	C22	C27	55.6°	60.0°
H20	C20	C21	C22	5.6°	0.1°
C21	C22	C23	C27	177.4°	179.7°
C21	C22	C23	C24	177.4°	179.7°
C21	C22	C23	H23	2.6°	0.2°
C21	C22	C27	C26	177.5°	179.9°
C21	C22	C27	H27	2.6°	0.0°
C22	C23	C24	H23	180.0°	179.5°
C22	C23	C24	CL2	179.1°	179.7°
C22	C23	C24	C25	0.1°	0.6°
C23	C22	C27	C26	0.0°	0.2°
C23	C22	C27	H27	179.9°	179.7°
C27	C22	C23	C24	0.1°	0.6°
C27	C22	C23	H23	179.9°	180.0°
C22	C27	C26	C25	0.0°	0.1°
C22	C27	C26	H27	180.0°	180.0°
C22	C27	C26	H26	180.0°	180.0°
C23	C24	CL2	C25	179.2°	179.7°
C23	C24	C25	C26	0.1°	0.3°
C23	C24	C25	H25	179.9°	179.7°
H23	C23	C24	CL2	0.9°	0.2°
H23	C23	C24	C25	179.9°	179.9°
CL2	C24	C25	C26	179.1°	180.0°
CL2	C24	C25	H25	0.9°	0.1°
C24	C25	C26	H25	180.0°	179.9°
C24	C25	C26	C27	0.0°	0.0°
C24	C25	C26	H26	180.0°	179.9°
C25	C26	C27	H26	180.0°	179.9°
C25	C26	C27	H27	180.0°	180.0°
H25	C25	C26	C27	180.0°	179.9°
H25	C25	C26	H26	0.0°	0.0°
H26	C26	C27	H27	0.0°	0.1°

Definition date:	2004-02-18
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1SA4