IJT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.41Å	Aromatic
C2	C3	sing	1.36Å	1.36Å	Aromatic
C1	C4	sing	1.36Å	1.36Å	Aromatic
C4	C5	doub	1.41Å	1.43Å	Aromatic
C3	C6	doub	1.41Å	1.42Å	Aromatic
C5	C6	sing	1.42Å	1.46Å	Aromatic
C6	N7	sing	1.34Å	1.38Å	Aromatic
N7	C8	doub	1.31Å	1.32Å	Aromatic
C8	C9	sing	1.40Å	1.50Å	Aromatic
C5	N10	sing	1.34Å	1.40Å	Aromatic
C9	N10	doub	1.32Å	1.35Å	Aromatic
C8	C11	sing	1.51Å	1.49Å
C9	O12	sing	1.36Å	1.39Å
O12	C13	sing	1.43Å	1.41Å
C13	C14	sing	1.51Å	1.46Å
C14	N15	sing	1.36Å	1.42Å
N15	C16	sing	1.47Å	1.40Å
C16	C17	sing	1.54Å	1.41Å
C14	N18	doub	1.28Å	1.34Å
C17	N18	sing	1.47Å	1.38Å
N15	C19	sing	1.46Å	1.41Å
C17	C20	sing	1.51Å	1.43Å
C20	C21	doub	1.38Å	1.38Å	Aromatic
C21	C22	sing	1.38Å	1.39Å	Aromatic
C22	C23	doub	1.38Å	1.37Å	Aromatic
C23	C24	sing	1.38Å	1.40Å	Aromatic
C20	C25	sing	1.38Å	1.39Å	Aromatic
C24	C25	doub	1.38Å	1.39Å	Aromatic
C11	H31	sing	1.09Å	1.10Å
C11	H30	sing	1.09Å	1.10Å
C11	H32	sing	1.09Å	1.10Å
C13	H33	sing	1.09Å	1.10Å
C13	H34	sing	1.09Å	1.10Å
C16	H1	sing	1.09Å	1.10Å
C16	H35	sing	1.09Å	1.10Å
C17	H2	sing	1.09Å	1.10Å
C19	H36	sing	1.09Å	1.10Å
C19	H37	sing	1.09Å	1.10Å
C19	H38	sing	1.09Å	1.10Å
C21	H39	sing	1.08Å	1.08Å
C22	H40	sing	1.08Å	1.08Å
C23	H41	sing	1.08Å	1.08Å
C24	H42	sing	1.08Å	1.08Å
C25	H43	sing	1.08Å	1.08Å
C1	H26	sing	1.08Å	1.08Å
C2	H27	sing	1.08Å	1.08Å
C3	H28	sing	1.08Å	1.08Å
C4	H29	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	122.1°	121.0°
C2	C1	C4	122.0°	120.9°
C2	C1	H26	119.0°	119.6°
C1	C2	H27	119.0°	119.5°
C2	C3	C6	118.1°	119.7°
C3	C2	H27	119.0°	119.5°
C2	C3	H28	121.0°	120.1°
C1	C4	C5	118.9°	119.7°
C4	C1	H26	119.0°	119.5°
C1	C4	H29	120.5°	120.1°
C4	C5	C6	118.4°	119.3°
C4	C5	N10	118.9°	121.0°
C5	C4	H29	120.5°	120.1°
C3	C6	C5	120.5°	119.4°
C3	C6	N7	117.0°	121.0°
C6	C3	H28	120.9°	120.2°
C5	C6	N7	122.5°	119.7°
C6	C5	N10	122.7°	119.7°
C6	N7	C8	116.5°	119.8°
N7	C8	C9	120.4°	120.6°
N7	C8	C11	119.8°	119.7°
C8	C9	N10	125.4°	120.6°
C9	C8	C11	119.8°	119.8°
C8	C9	O12	113.1°	119.7°
C5	N10	C9	112.6°	119.6°
N10	C9	O12	121.6°	119.7°
C8	C11	H31	109.5°	109.4°
C8	C11	H30	109.5°	109.5°
C8	C11	H32	109.4°	109.5°
C9	O12	C13	118.7°	117.0°
O12	C13	C14	115.2°	109.4°
O12	C13	H33	108.0°	109.5°
O12	C13	H34	108.0°	109.5°
C13	C14	N15	128.6°	122.7°
C13	C14	N18	119.9°	122.7°
C14	C13	H33	108.0°	109.5°
C14	C13	H34	108.0°	109.5°
C14	N15	C16	106.1°	108.4°
N15	C14	N18	111.5°	114.6°
C14	N15	C19	127.7°	125.8°
N15	C16	C17	105.5°	103.0°
C16	N15	C19	126.2°	125.8°
N15	C16	H1	110.5°	110.6°
N15	C16	H35	110.5°	110.9°
C16	C17	N18	111.2°	103.8°
C16	C17	C20	128.9°	110.6°
C17	C16	H1	110.5°	110.7°
C17	C16	H35	110.5°	110.7°
C16	C17	H2	90.2°	110.5°
C14	N18	C17	105.6°	110.2°
N18	C17	C20	119.9°	110.5°
N18	C17	H2	90.2°	110.6°
N15	C19	H36	109.5°	109.5°
N15	C19	H37	109.4°	109.5°
N15	C19	H38	109.4°	109.5°
C17	C20	C21	119.1°	120.0°
C17	C20	C25	120.9°	120.0°
C20	C17	H2	90.2°	110.6°
C20	C21	C22	121.1°	120.0°
C21	C20	C25	119.9°	120.0°
C20	C21	H39	119.4°	120.0°
C21	C22	C23	119.9°	120.0°
C22	C21	H39	119.4°	120.0°
C21	C22	H40	120.0°	120.0°
C22	C23	C24	118.3°	120.0°
C23	C22	H40	120.0°	120.0°
C22	C23	H41	120.9°	120.0°
C23	C24	C25	122.3°	120.0°
C24	C23	H41	120.8°	120.0°
C23	C24	H42	118.8°	119.9°
C20	C25	C24	118.3°	120.0°
C20	C25	H43	120.8°	120.0°
C25	C24	H42	118.8°	120.1°
C24	C25	H43	120.9°	119.9°
H31	C11	H30	109.5°	109.5°
H31	C11	H32	109.4°	109.5°
H30	C11	H32	109.5°	109.5°
H33	C13	H34	109.5°	109.5°
H1	C16	H35	109.4°	110.7°
H36	C19	H37	109.5°	109.4°
H36	C19	H38	109.5°	109.4°
H37	C19	H38	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H27	180.0°	179.9°
C2	C1	C4	H26	180.0°	179.6°
C2	C1	C4	C5	0.6°	0.0°
C1	C2	C3	C6	0.7°	0.1°
C1	C2	C3	H28	179.3°	179.9°
C2	C1	C4	H29	179.3°	180.0°
C3	C2	C1	C4	0.2°	0.1°
C2	C3	C6	H28	180.0°	180.0°
C2	C3	C6	C5	1.2°	0.0°
C2	C3	C6	N7	179.7°	180.0°
C3	C2	C1	H26	179.8°	179.7°
C1	C4	C5	H29	180.0°	180.0°
C1	C4	C5	C6	0.1°	0.0°
C1	C4	C5	N10	179.0°	180.0°
C4	C1	C2	H27	179.7°	180.0°
C4	C5	C6	C3	0.8°	0.0°
C4	C5	C6	N10	179.1°	180.0°
C4	C5	C6	N7	179.9°	180.0°
C4	C5	N10	C9	178.3°	179.9°
C5	C4	C1	H26	179.4°	179.7°
C3	C6	C5	N7	179.1°	180.0°
C3	C6	N7	C8	177.4°	180.0°
C3	C6	C5	N10	179.9°	180.0°
C6	C3	C2	H27	179.3°	179.9°
C5	C6	N7	C8	1.7°	0.0°
C6	C5	N10	C9	2.6°	0.0°
C5	C6	C3	H28	178.8°	180.0°
C6	C5	C4	H29	179.9°	180.0°
C6	N7	C8	C9	2.4°	0.0°
N7	C6	C5	N10	1.0°	0.0°
C6	N7	C8	C11	179.1°	179.9°
N7	C6	C3	H28	0.3°	0.0°
N7	C8	C9	C11	178.4°	179.9°
N7	C8	C9	N10	0.7°	0.1°
N7	C8	C9	O12	179.2°	180.0°
N7	C8	C11	H31	0.0°	90.0°
N7	C8	C11	H30	120.0°	150.0°
N7	C8	C11	H32	120.0°	30.0°
C8	C9	N10	C5	1.9°	0.1°
C8	C9	N10	O12	179.9°	180.0°
C8	C9	O12	C13	168.6°	180.0°
C9	C8	C11	H31	178.4°	90.1°
C9	C8	C11	H30	61.6°	29.9°
C9	C8	C11	H32	58.4°	149.9°
C5	N10	C9	O12	178.2°	180.0°
N10	C5	C4	H29	1.0°	0.0°
N10	C9	C8	C11	179.1°	180.0°
N10	C9	O12	C13	11.3°	0.0°
C11	C8	C9	O12	0.8°	0.1°
C8	C11	H31	H30	120.0°	119.9°
C8	C11	H31	H32	120.0°	120.0°
C8	C11	H30	H32	120.0°	120.0°
C9	O12	C13	C14	178.6°	180.0°
C9	O12	C13	H33	60.6°	60.0°
C9	O12	C13	H34	57.7°	60.0°
O12	C13	C14	H33	120.9°	120.0°
O12	C13	C14	H34	120.8°	120.0°
O12	C13	C14	N15	39.6°	180.0°
O12	C13	C14	N18	139.6°	0.0°
O12	C13	H33	H34	117.4°	120.0°
C13	C14	N15	N18	179.3°	180.0°
C13	C14	N15	C16	178.5°	179.9°
C13	C14	N18	C17	179.1°	180.0°
C13	C14	N15	C19	3.9°	0.0°
C14	C13	H33	H34	117.4°	120.0°
C14	N15	C16	C19	177.7°	180.0°
C14	N15	C16	C17	3.6°	0.0°
N15	C14	N18	C17	0.3°	0.0°
N15	C14	C13	H33	81.2°	60.0°
N15	C14	C13	H34	160.5°	60.0°
C14	N15	C16	H1	123.0°	118.4°
C14	N15	C16	H35	115.7°	118.4°
C14	N15	C19	H36	180.0°	0.0°
C14	N15	C19	H37	60.0°	120.0°
C14	N15	C19	H38	60.0°	120.0°
N15	C16	C17	H1	119.4°	118.3°
N15	C16	C17	H35	119.4°	118.6°
C16	N15	C14	N18	2.2°	0.0°
N15	C16	C17	N18	4.1°	0.0°
N15	C16	C17	C20	176.6°	118.6°
N15	C16	H1	H35	121.8°	123.3°
N15	C16	C17	H2	86.2°	118.6°
C16	N15	C19	H36	2.8°	180.0°
C16	N15	C19	H37	117.2°	60.0°
C16	N15	C19	H38	122.8°	60.0°
C16	C17	N18	C14	2.7°	0.0°
C16	C17	N18	C20	179.4°	118.6°
C16	C17	N18	H2	90.3°	118.6°
C17	C16	N15	C19	174.1°	180.0°
C16	C17	C20	H2	90.4°	122.8°
C16	C17	C20	C21	176.5°	100.0°
C16	C17	C20	C25	2.2°	79.7°
C17	C16	H1	H35	121.8°	123.1°
N18	C14	N15	C19	175.5°	180.0°
C14	N18	C17	C20	177.9°	118.6°
N18	C14	C13	H33	99.5°	120.0°
N18	C14	C13	H34	18.8°	120.0°
C14	N18	C17	H2	87.5°	118.6°
N18	C17	C20	H2	90.3°	122.8°
N18	C17	C20	C21	2.8°	145.6°
N18	C17	C20	C25	178.5°	34.7°
N18	C17	C16	H1	123.5°	118.3°
N18	C17	C16	H35	115.3°	118.6°
C19	N15	C16	H1	54.7°	61.7°
C19	N15	C16	H35	66.6°	61.5°
N15	C19	H36	H37	120.0°	120.0°
N15	C19	H36	H38	120.0°	120.0°
N15	C19	H37	H38	120.0°	120.0°
C17	C20	C21	C25	178.7°	179.7°
C17	C20	C21	C22	178.9°	180.0°
C17	C20	C25	C24	178.0°	179.7°
C20	C17	C16	H1	57.2°	0.3°
C20	C17	C16	H35	64.0°	122.8°
C17	C20	C21	H39	1.1°	0.0°
C17	C20	C25	H43	2.0°	0.0°
C20	C21	C22	H39	180.0°	179.9°
C20	C21	C22	C23	0.9°	0.0°
C21	C20	C25	C24	0.7°	0.5°
C21	C20	C17	H2	93.1°	22.8°
C20	C21	C22	H40	179.1°	180.0°
C21	C20	C25	H43	179.3°	179.8°
C21	C22	C23	H40	180.0°	180.0°
C21	C22	C23	C24	0.6°	0.0°
C22	C21	C20	C25	0.2°	0.3°
C21	C22	C23	H41	179.4°	180.0°
C22	C23	C24	H41	180.0°	180.0°
C22	C23	C24	C25	0.3°	0.2°
C23	C22	C21	H39	179.1°	180.0°
C22	C23	C24	H42	179.7°	180.0°
C23	C24	C25	C20	1.0°	0.5°
C23	C24	C25	H42	180.0°	179.8°
C24	C23	C22	H40	179.4°	180.0°
C23	C24	C25	H43	179.0°	179.8°
C20	C25	C24	H43	180.0°	179.7°
C25	C20	C17	H2	88.2°	157.5°
C25	C20	C21	H39	179.8°	179.8°
C20	C25	C24	H42	179.0°	179.7°
C25	C24	C23	H41	179.7°	179.7°
H31	C11	H30	H32	120.0°	120.0°
H1	C16	C17	H2	33.2°	123.1°
H35	C16	C17	H2	154.4°	0.0°
H36	C19	H37	H38	120.0°	119.9°
H39	C21	C22	H40	0.9°	0.0°
H40	C22	C23	H41	0.6°	0.0°
H41	C23	C24	H42	0.3°	0.0°
H42	C24	C25	H43	1.0°	0.0°
H26	C1	C2	H27	0.2°	0.4°
H26	C1	C4	H29	0.6°	0.3°
H27	C2	C3	H28	0.7°	0.0°

Release date:	2022-10-12
Definition date:	2022-01-26
Last modified:	2022-10-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SF9