JI8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C4	sing	0.00Å	1.48Å
C1	N3	sing	0.00Å	1.39Å
C1	C2	doub	0.00Å	1.41Å
C2	C6	sing	0.00Å	1.46Å
C2	C7	sing	0.00Å	1.40Å
N3	N5	sing	0.00Å	1.35Å
N3	C10	sing	0.00Å	1.45Å
C4	N9	sing	0.00Å	1.35Å
C4	O8	doub	0.00Å	1.25Å
N5	C7	sing	0.00Å	1.33Å
C6	O26	doub	0.00Å	1.25Å
C6	N27	sing	0.00Å	1.32Å
N9	C17	sing	0.00Å	1.39Å
C11	N14	doub	0.00Å	1.40Å	Aromatic
C11	N13	sing	0.00Å	1.35Å
C11	N12	sing	0.00Å	1.33Å	Aromatic
N12	C17	doub	0.00Å	1.29Å	Aromatic
N13	C15	doub	0.00Å	1.34Å
N14	C19	sing	0.00Å	1.37Å	Aromatic
N14	C16	sing	0.00Å	1.39Å
C15	C16	sing	0.00Å	1.37Å
C15	C20	sing	0.00Å	1.49Å
C17	C18	sing	0.00Å	1.45Å	Aromatic
C18	C19	doub	0.00Å	1.35Å	Aromatic
C20	C22	doub	0.00Å	1.38Å	Aromatic
C20	C21	sing	0.00Å	1.39Å	Aromatic
C21	C24	doub	0.00Å	1.38Å	Aromatic
C22	C23	sing	0.00Å	1.39Å	Aromatic
C23	C25	doub	0.00Å	1.38Å	Aromatic
C24	C25	sing	0.00Å	1.39Å	Aromatic
N27	C33	sing	0.00Å	1.46Å
N28	C29	doub	0.00Å	1.31Å
N28	C31	sing	0.00Å	1.34Å
C29	O30	sing	0.00Å	1.38Å
C29	C33	sing	0.00Å	1.49Å
O30	C32	sing	0.00Å	1.36Å
C31	C32	sing	0.00Å	1.39Å
N5	H1	sing	0.00Å	1.00Å
C7	H2	sing	0.00Å	1.10Å
C7	H34	sing	0.00Å	1.10Å
N9	H35	sing	0.00Å	1.00Å
C10	H38	sing	0.00Å	1.10Å
C10	H37	sing	0.00Å	1.10Å
C10	H36	sing	0.00Å	1.10Å
C16	H3	sing	0.00Å	1.10Å
C16	H39	sing	0.00Å	1.10Å
C18	H40	sing	0.00Å	1.08Å
C19	H41	sing	0.00Å	1.08Å
C21	H42	sing	0.00Å	1.08Å
C22	H43	sing	0.00Å	1.08Å
C23	H44	sing	0.00Å	1.08Å
C24	H45	sing	0.00Å	1.08Å
C25	H46	sing	0.00Å	1.08Å
N27	H47	sing	0.00Å	1.00Å
C31	H4	sing	0.00Å	1.10Å
C31	H48	sing	0.00Å	1.10Å
C32	H49	sing	0.00Å	1.10Å
C32	H5	sing	0.00Å	1.10Å
C33	H51	sing	0.00Å	1.10Å
C33	H50	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C1	N3	124.1°	90.0°
C4	C1	C2	128.9°	90.0°
C1	C4	N9	120.9°	90.0°
C1	C4	O8	117.0°	90.0°
N3	C1	C2	107.0°	90.0°
C1	N3	N5	108.4°	90.0°
C1	N3	C10	127.6°	90.0°
C1	C2	C6	128.5°	90.0°
C1	C2	C7	105.3°	90.0°
C6	C2	C7	126.1°	90.0°
C2	C6	O26	123.6°	90.0°
C2	C6	N27	114.7°	90.0°
C2	C7	N5	109.7°	90.0°
C2	C7	H2	109.4°	90.0°
C2	C7	H34	109.4°	90.0°
N5	N3	C10	123.8°	90.0°
N3	N5	C7	109.5°	90.0°
N3	N5	H1	109.5°	90.0°
N3	C10	H38	109.5°	90.0°
N3	C10	H37	109.5°	90.0°
N3	C10	H36	109.5°	90.0°
N9	C4	O8	122.1°	90.0°
C4	N9	C17	122.4°	90.0°
C4	N9	H35	118.8°	90.0°
C7	N5	H1	109.4°	90.0°
N5	C7	H2	109.4°	90.0°
N5	C7	H34	109.4°	90.0°
O26	C6	N27	121.7°	90.0°
C6	N27	C33	122.9°	90.0°
C6	N27	H47	118.6°	90.0°
N9	C17	N12	114.4°	90.0°
N9	C17	C18	125.5°	90.0°
C17	N9	H35	118.9°	90.0°
N14	C11	N13	110.1°	90.0°
N14	C11	N12	121.1°	90.0°
C11	N14	C19	119.9°	90.0°
C11	N14	C16	104.4°	90.0°
N13	C11	N12	128.8°	90.0°
C11	N13	C15	107.5°	90.0°
C11	N12	C17	120.7°	90.0°
N12	C17	C18	120.1°	90.0°
N13	C15	C16	110.0°	90.0°
N13	C15	C20	120.2°	90.0°
C19	N14	C16	135.7°	90.0°
N14	C19	C18	118.2°	90.0°
N14	C19	H41	120.9°	90.0°
N14	C16	C15	108.0°	90.0°
N14	C16	H3	109.8°	90.0°
N14	C16	H39	109.8°	90.0°
C16	C15	C20	129.6°	90.0°
C15	C16	H3	109.9°	90.0°
C15	C16	H39	109.8°	90.0°
C15	C20	C22	119.7°	90.0°
C15	C20	C21	122.2°	90.0°
C17	C18	C19	119.8°	90.0°
C17	C18	H40	120.1°	90.0°
C19	C18	H40	120.1°	90.0°
C18	C19	H41	120.9°	90.0°
C22	C20	C21	118.0°	90.0°
C20	C22	C23	122.3°	90.0°
C20	C22	H43	118.9°	90.0°
C20	C21	C24	119.9°	90.0°
C20	C21	H42	120.0°	90.0°
C21	C24	C25	121.6°	90.0°
C24	C21	H42	120.1°	90.0°
C21	C24	H45	119.2°	90.0°
C22	C23	C25	119.4°	90.0°
C23	C22	H43	118.9°	90.0°
C22	C23	H44	120.3°	90.0°
C23	C25	C24	118.6°	90.0°
C25	C23	H44	120.3°	90.0°
C23	C25	H46	120.7°	90.0°
C25	C24	H45	119.2°	90.0°
C24	C25	H46	120.7°	90.0°
N27	C33	C29	117.2°	90.0°
C33	N27	H47	118.6°	90.0°
N27	C33	H51	107.5°	90.0°
N27	C33	H50	107.5°	90.0°
C29	N28	C31	107.7°	90.0°
N28	C29	O30	111.9°	90.0°
N28	C29	C33	124.4°	90.0°
N28	C31	C32	107.6°	90.0°
N28	C31	H4	109.9°	90.0°
N28	C31	H48	109.9°	90.0°
O30	C29	C33	123.7°	90.0°
C29	O30	C32	103.9°	90.0°
C29	C33	H51	107.5°	90.0°
C29	C33	H50	107.5°	90.0°
O30	C32	C31	108.9°	90.0°
O30	C32	H49	109.6°	90.0°
O30	C32	H5	109.6°	90.0°
C32	C31	H4	109.9°	90.0°
C32	C31	H48	110.0°	90.0°
C31	C32	H49	109.6°	90.0°
C31	C32	H5	109.6°	90.0°
H2	C7	H34	109.5°	90.0°
H38	C10	H37	109.4°	90.0°
H38	C10	H36	109.5°	90.0°
H37	C10	H36	109.5°	90.0°
H3	C16	H39	109.5°	90.0°
H4	C31	H48	109.5°	90.0°
H49	C32	H5	109.5°	90.0°
H51	C33	H50	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C1	N3	C2	178.3°	90.0°
C4	C1	C2	C6	2.4°	90.0°
C4	C1	C2	C7	179.3°	90.0°
C4	C1	N3	N5	178.6°	90.0°
C4	C1	N3	C10	5.7°	90.0°
C1	C4	N9	O8	177.2°	90.0°
C1	C4	N9	C17	179.2°	90.0°
C1	C4	N9	H35	0.8°	90.0°
N3	C1	C2	C6	175.7°	90.0°
N3	C1	C2	C7	2.5°	90.0°
C1	N3	N5	C10	175.9°	90.0°
N3	C1	C4	N9	174.7°	90.0°
N3	C1	C4	O8	8.0°	90.0°
C1	N3	N5	C7	2.6°	90.0°
C1	N3	N5	H1	117.4°	90.0°
C1	N3	C10	H38	180.0°	90.0°
C1	N3	C10	H37	60.0°	90.0°
C1	N3	C10	H36	60.0°	90.0°
C1	C2	C6	C7	177.9°	90.0°
C2	C1	N3	N5	3.2°	90.0°
C2	C1	N3	C10	172.5°	90.0°
C2	C1	C4	N9	3.2°	90.0°
C2	C1	C4	O8	174.1°	90.0°
C1	C2	C7	N5	1.0°	90.0°
C1	C2	C6	O26	26.7°	90.0°
C1	C2	C6	N27	155.9°	90.0°
C1	C2	C7	H2	121.0°	90.0°
C1	C2	C7	H34	119.0°	90.0°
C6	C2	C7	N5	177.3°	90.0°
C2	C6	O26	N27	177.2°	90.0°
C2	C6	N27	C33	179.6°	90.0°
C6	C2	C7	H2	57.3°	90.0°
C6	C2	C7	H34	62.7°	90.0°
C2	C6	N27	H47	0.4°	90.0°
C2	C7	N5	N3	1.0°	90.0°
C2	C7	N5	H2	120.1°	90.0°
C2	C7	N5	H34	120.0°	90.0°
C7	C2	C6	O26	151.2°	90.0°
C7	C2	C6	N27	26.2°	90.0°
C2	C7	N5	H1	119.1°	90.0°
C2	C7	H2	H34	119.9°	90.0°
N3	N5	C7	H1	120.0°	90.0°
N3	N5	C7	H2	119.1°	90.0°
N3	N5	C7	H34	121.0°	90.0°
N5	N3	C10	H38	5.0°	90.0°
N5	N3	C10	H37	124.9°	90.0°
N5	N3	C10	H36	115.0°	90.0°
C10	N3	N5	C7	173.3°	90.0°
C10	N3	N5	H1	66.7°	90.0°
N3	C10	H38	H37	120.0°	90.0°
N3	C10	H38	H36	120.0°	90.0°
N3	C10	H37	H36	120.0°	90.0°
C4	N9	C17	H35	180.0°	90.0°
C4	N9	C17	N12	144.6°	90.0°
C4	N9	C17	C18	35.1°	90.0°
O8	C4	N9	C17	3.6°	90.0°
O8	C4	N9	H35	176.4°	90.0°
N5	C7	H2	H34	119.9°	90.0°
O26	C6	N27	C33	3.0°	90.0°
O26	C6	N27	H47	177.0°	90.0°
C6	N27	C33	H47	180.0°	90.0°
C6	N27	C33	C29	115.9°	90.0°
C6	N27	C33	H51	5.2°	90.0°
C6	N27	C33	H50	123.0°	90.0°
N9	C17	N12	C11	177.6°	90.0°
N9	C17	N12	C18	179.7°	90.0°
N9	C17	C18	C19	179.1°	90.0°
N9	C17	C18	H40	0.9°	90.0°
N14	C11	N13	N12	177.7°	90.0°
N14	C11	N12	C17	3.2°	90.0°
N14	C11	N13	C15	0.2°	90.0°
C11	N14	C19	C16	177.5°	90.0°
C11	N14	C16	C15	1.9°	90.0°
C11	N14	C19	C18	2.3°	90.0°
C11	N14	C16	H3	121.6°	90.0°
C11	N14	C16	H39	117.9°	90.0°
C11	N14	C19	H41	177.7°	90.0°
N13	C11	N12	C17	174.2°	90.0°
N13	C11	N14	C19	176.9°	90.0°
N13	C11	N14	C16	1.3°	90.0°
C11	N13	C15	C16	1.0°	90.0°
C11	N13	C15	C20	174.5°	90.0°
N12	C11	N13	C15	177.9°	90.0°
N12	C11	N14	C19	1.0°	90.0°
N12	C11	N14	C16	179.2°	90.0°
C11	N12	C17	C18	2.1°	90.0°
N12	C17	C18	C19	1.2°	90.0°
N12	C17	N9	H35	35.4°	90.0°
N12	C17	C18	H40	178.8°	90.0°
N13	C15	C16	N14	1.8°	90.0°
N13	C15	C16	C20	175.0°	90.0°
N13	C15	C20	C22	3.9°	90.0°
N13	C15	C20	C21	179.8°	90.0°
N13	C15	C16	H3	121.6°	90.0°
N13	C15	C16	H39	117.9°	90.0°
C19	N14	C16	C15	175.9°	90.0°
N14	C19	C18	C17	3.3°	90.0°
N14	C19	C18	H41	180.0°	90.0°
C19	N14	C16	H3	56.1°	90.0°
C19	N14	C16	H39	64.4°	90.0°
N14	C19	C18	H40	176.7°	90.0°
N14	C16	C15	H3	119.8°	90.0°
N14	C16	C15	H39	119.8°	90.0°
N14	C16	C15	C20	173.1°	90.0°
C16	N14	C19	C18	175.2°	90.0°
N14	C16	H3	H39	120.7°	90.0°
C16	N14	C19	H41	4.8°	90.0°
C16	C15	C20	C22	170.7°	90.0°
C16	C15	C20	C21	5.7°	90.0°
C15	C16	H3	H39	120.7°	90.0°
C15	C20	C22	C21	176.5°	90.0°
C15	C20	C21	C24	179.5°	90.0°
C15	C20	C22	C23	177.4°	90.0°
C20	C15	C16	H3	53.4°	90.0°
C20	C15	C16	H39	67.1°	90.0°
C15	C20	C21	H42	0.5°	90.0°
C15	C20	C22	H43	2.7°	90.0°
C17	C18	C19	H40	180.0°	90.0°
C18	C17	N9	H35	144.9°	90.0°
C17	C18	C19	H41	176.7°	90.0°
C22	C20	C21	C24	3.1°	90.0°
C20	C22	C23	H43	180.0°	90.0°
C20	C22	C23	C25	1.1°	90.0°
C22	C20	C21	H42	176.9°	90.0°
C20	C22	C23	H44	179.0°	90.0°
C20	C21	C24	H42	180.0°	90.0°
C21	C20	C22	C23	0.9°	90.0°
C20	C21	C24	C25	5.6°	90.0°
C21	C20	C22	H43	179.1°	90.0°
C20	C21	C24	H45	174.4°	90.0°
C21	C24	C25	C23	5.7°	90.0°
C21	C24	C25	H45	180.0°	90.0°
C21	C24	C25	H46	174.4°	90.0°
C22	C23	C25	H44	180.0°	90.0°
C22	C23	C25	C24	3.3°	90.0°
C22	C23	C25	H46	176.7°	90.0°
C23	C25	C24	H46	180.0°	90.0°
C25	C23	C22	H43	179.0°	90.0°
C23	C25	C24	H45	174.3°	90.0°
C25	C24	C21	H42	174.4°	90.0°
C24	C25	C23	H44	176.7°	90.0°
N27	C33	C29	N28	165.7°	90.0°
N27	C33	C29	O30	16.3°	90.0°
N27	C33	C29	H51	121.1°	90.0°
N27	C33	C29	H50	121.1°	90.0°
N27	C33	H51	H50	116.5°	90.0°
N28	C29	O30	C33	178.2°	90.0°
N28	C29	O30	C32	0.1°	90.0°
C29	N28	C31	C32	1.2°	90.0°
C29	N28	C31	H4	118.5°	90.0°
C29	N28	C31	H48	120.9°	90.0°
N28	C29	C33	H51	73.1°	90.0°
N28	C29	C33	H50	44.6°	90.0°
C31	N28	C29	O30	0.7°	90.0°
C31	N28	C29	C33	177.5°	90.0°
N28	C31	C32	O30	1.3°	90.0°
N28	C31	C32	H4	119.7°	90.0°
N28	C31	C32	H48	119.7°	90.0°
N28	C31	H4	H48	120.9°	90.0°
N28	C31	C32	H49	118.6°	90.0°
N28	C31	C32	H5	121.2°	90.0°
C29	O30	C32	C31	0.9°	90.0°
C29	O30	C32	H49	119.0°	90.0°
C29	O30	C32	H5	120.8°	90.0°
O30	C29	C33	H51	104.8°	90.0°
O30	C29	C33	H50	137.4°	90.0°
C33	C29	O30	C32	178.3°	90.0°
C29	C33	N27	H47	64.1°	90.0°
C29	C33	H51	H50	116.5°	90.0°
O30	C32	C31	H49	119.9°	90.0°
O30	C32	C31	H5	119.9°	90.0°
O30	C32	C31	H4	118.4°	90.0°
O30	C32	C31	H48	121.0°	90.0°
O30	C32	H49	H5	120.2°	90.0°
C32	C31	H4	H48	120.9°	90.0°
C31	C32	H49	H5	120.3°	90.0°
H1	N5	C7	H2	120.9°	90.0°
H1	N5	C7	H34	1.0°	90.0°
H38	C10	H37	H36	120.0°	90.0°
H40	C18	C19	H41	3.3°	90.0°
H42	C21	C24	H45	5.6°	90.0°
H43	C22	C23	H44	1.0°	90.0°
H44	C23	C25	H46	3.3°	90.0°
H45	C24	C25	H46	5.7°	90.0°
H47	N27	C33	H51	174.8°	90.0°
H47	N27	C33	H50	57.0°	90.0°
H4	C31	C32	H49	121.7°	90.0°
H4	C31	C32	H5	1.5°	90.0°
H48	C31	C32	H49	1.1°	90.0°
H48	C31	C32	H5	119.0°	90.0°

Release date:	2022-10-12
Definition date:	2022-02-01
Last modified:	2022-10-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SHN