JHI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.41Å	Aromatic
C1	N6	sing	1.39Å	1.39Å
C1	C11	sing	1.42Å	1.44Å	Aromatic
C2	C3	sing	1.40Å	1.44Å	Aromatic
C3	N4	doub	1.31Å	1.35Å	Aromatic
C3	CL5	sing	1.74Å	1.74Å
N4	N12	sing	1.40Å	1.35Å	Aromatic
N6	C7	sing	1.47Å	1.49Å
N6	C10	sing	1.47Å	1.43Å
C7	C8	sing	1.55Å	1.54Å
C8	C9	sing	1.55Å	1.50Å
C9	C10	sing	1.54Å	1.47Å
C11	N12	sing	1.37Å	1.46Å	Aromatic
C11	N15	doub	1.32Å	1.36Å	Aromatic
N12	C13	sing	1.36Å	1.39Å	Aromatic
C13	C14	doub	1.35Å	1.45Å	Aromatic
C13	C17	sing	1.51Å	1.45Å
C14	N15	sing	1.33Å	1.38Å	Aromatic
C14	C16	sing	1.51Å	1.45Å
C10	H26	sing	1.09Å	1.10Å
C10	H25	sing	1.09Å	1.10Å
C16	H29	sing	1.09Å	1.10Å
C16	H27	sing	1.09Å	1.10Å
C16	H28	sing	1.09Å	1.10Å
C17	H31	sing	1.09Å	1.10Å
C17	H30	sing	1.09Å	1.10Å
C17	H32	sing	1.09Å	1.10Å
C2	H18	sing	1.08Å	1.08Å
C7	H19	sing	1.09Å	1.10Å
C7	H20	sing	1.09Å	1.10Å
C8	H21	sing	1.09Å	1.10Å
C8	H22	sing	1.09Å	1.10Å
C9	H23	sing	1.09Å	1.10Å
C9	H24	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N6	124.2°	120.6°
C2	C1	C11	113.9°	118.9°
C1	C2	C3	123.2°	119.9°
C1	C2	H18	118.4°	120.0°
N6	C1	C11	121.9°	120.5°
C1	N6	C7	122.1°	125.6°
C1	N6	C10	129.6°	125.6°
C1	C11	N12	117.1°	119.1°
C1	C11	N15	128.5°	132.8°
C2	C3	N4	124.3°	121.0°
C2	C3	CL5	113.6°	119.5°
C3	C2	H18	118.4°	120.1°
N4	C3	CL5	122.0°	119.5°
C3	N4	N12	112.5°	121.0°
N4	N12	C11	128.8°	120.2°
N4	N12	C13	127.8°	132.8°
C7	N6	C10	107.7°	108.7°
N6	C7	C8	101.8°	104.8°
N6	C7	H19	111.3°	110.4°
N6	C7	H20	111.3°	110.3°
N6	C10	C9	104.1°	107.4°
N6	C10	H26	110.8°	109.8°
N6	C10	H25	110.8°	109.9°
C7	C8	C9	107.2°	101.6°
C8	C7	H19	111.3°	110.3°
C8	C7	H20	111.4°	110.4°
C7	C8	H21	110.0°	111.0°
C7	C8	H22	110.1°	111.0°
C8	C9	C10	103.5°	102.9°
C9	C8	H21	110.0°	110.9°
C9	C8	H22	110.0°	111.1°
C8	C9	H23	110.9°	110.7°
C8	C9	H24	111.0°	110.7°
C9	C10	H26	110.8°	109.9°
C9	C10	H25	110.8°	110.0°
C10	C9	H23	111.0°	110.7°
C10	C9	H24	111.0°	110.9°
N12	C11	N15	114.3°	108.1°
C11	N12	C13	103.4°	107.1°
C11	N15	C14	103.2°	109.1°
N12	C13	C14	106.6°	107.2°
N12	C13	C17	120.9°	126.4°
C14	C13	C17	132.4°	126.4°
C13	C14	N15	112.3°	108.6°
C13	C14	C16	127.7°	125.7°
C13	C17	H31	109.5°	109.5°
C13	C17	H30	109.5°	109.5°
C13	C17	H32	109.5°	109.4°
N15	C14	C16	120.0°	125.7°
C14	C16	H29	109.5°	109.4°
C14	C16	H27	109.5°	109.5°
C14	C16	H28	109.5°	109.5°
H26	C10	H25	109.5°	109.9°
H29	C16	H27	109.5°	109.4°
H29	C16	H28	109.5°	109.5°
H27	C16	H28	109.4°	109.5°
H31	C17	H30	109.4°	109.5°
H31	C17	H32	109.4°	109.5°
H30	C17	H32	109.5°	109.4°
H19	C7	H20	109.5°	110.5°
H21	C8	H22	109.5°	110.9°
H23	C9	H24	109.4°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N6	C11	177.5°	179.9°
C1	C2	C3	H18	180.0°	180.0°
C1	C2	C3	N4	1.4°	0.0°
C1	C2	C3	CL5	175.1°	180.0°
C2	C1	N6	C7	13.6°	0.0°
C2	C1	N6	C10	156.7°	180.0°
C2	C1	C11	N12	1.9°	0.0°
C2	C1	C11	N15	176.4°	179.7°
N6	C1	C2	C3	178.7°	179.9°
C1	N6	C7	C10	172.2°	180.0°
C1	N6	C7	C8	162.7°	155.9°
C1	N6	C10	C9	148.7°	178.9°
N6	C1	C11	N12	179.6°	179.9°
N6	C1	C11	N15	1.3°	0.3°
C1	N6	C10	H26	29.5°	61.6°
C1	N6	C10	H25	92.2°	59.3°
N6	C1	C2	H18	1.4°	0.1°
C1	N6	C7	H19	78.5°	37.1°
C1	N6	C7	H20	44.0°	85.3°
C11	C1	C2	C3	3.7°	0.0°
C1	C11	N12	N4	2.5°	0.0°
C11	C1	N6	C7	168.9°	180.0°
C11	C1	N6	C10	20.8°	0.0°
C1	C11	N12	N15	178.5°	179.7°
C1	C11	N12	C13	178.0°	179.7°
C1	C11	N15	C14	177.8°	179.7°
C11	C1	C2	H18	176.3°	180.0°
C2	C3	N4	CL5	176.2°	180.0°
C2	C3	N4	N12	2.7°	0.0°
C3	N4	N12	C11	4.7°	0.0°
C3	N4	N12	C13	175.9°	179.6°
N4	C3	C2	H18	178.5°	180.0°
CL5	C3	N4	N12	178.9°	180.0°
CL5	C3	C2	H18	4.9°	0.0°
N4	N12	C11	C13	179.5°	179.8°
N4	N12	C11	N15	179.0°	179.7°
N4	N12	C13	C14	179.3°	179.7°
N4	N12	C13	C17	0.5°	0.3°
N6	C7	C8	H19	118.7°	118.8°
N6	C7	C8	H20	118.8°	118.8°
N6	C7	C8	C9	1.4°	36.9°
C7	N6	C10	C9	39.9°	1.1°
C7	N6	C10	H26	159.1°	118.4°
C7	N6	C10	H25	79.2°	120.7°
N6	C7	H19	H20	123.5°	122.3°
N6	C7	C8	H21	121.0°	81.1°
N6	C7	C8	H22	118.3°	155.1°
C10	N6	C7	C8	25.1°	24.1°
N6	C10	C9	C8	37.3°	22.1°
N6	C10	C9	H26	119.1°	119.4°
N6	C10	C9	H25	119.2°	119.5°
N6	C10	H26	H25	122.5°	121.0°
C10	N6	C7	H19	93.7°	142.9°
C10	N6	C7	H20	143.9°	94.7°
N6	C10	C9	H23	156.3°	96.2°
N6	C10	C9	H24	81.8°	140.4°
C7	C8	C9	H21	119.7°	118.1°
C7	C8	C9	H22	119.7°	118.1°
C7	C8	C9	C10	21.6°	35.4°
C8	C7	H19	H20	123.6°	122.3°
C7	C8	H21	H22	121.1°	123.9°
C7	C8	C9	H23	140.6°	82.9°
C7	C8	C9	H24	97.5°	153.9°
C8	C9	C10	H23	119.0°	118.3°
C8	C9	C10	H24	119.1°	118.4°
C8	C9	C10	H26	156.4°	141.5°
C8	C9	C10	H25	81.9°	97.4°
C9	C8	C7	H19	117.4°	155.7°
C9	C8	C7	H20	120.1°	81.9°
C9	C8	H21	H22	121.0°	123.9°
C8	C9	H23	H24	122.8°	123.1°
C9	C10	H26	H25	122.5°	121.1°
C10	C9	C8	H21	98.1°	82.7°
C10	C9	C8	H22	141.3°	153.5°
C10	C9	H23	H24	122.8°	123.4°
C11	N12	C13	C14	0.2°	0.0°
C11	N12	C13	C17	180.0°	180.0°
N12	C11	N15	C14	0.6°	0.0°
N15	C11	N12	C13	0.5°	0.0°
C11	N15	C14	C13	0.4°	0.0°
C11	N15	C14	C16	179.9°	180.0°
N12	C13	C14	C17	179.8°	180.0°
N12	C13	C14	N15	0.1°	0.0°
N12	C13	C14	C16	179.6°	180.0°
N12	C13	C17	H31	90.1°	90.0°
N12	C13	C17	H30	149.9°	30.0°
N12	C13	C17	H32	29.9°	149.9°
C13	C14	N15	C16	179.5°	179.9°
C13	C14	C16	H29	179.4°	90.1°
C13	C14	C16	H27	59.4°	150.0°
C13	C14	C16	H28	60.6°	29.9°
C14	C13	C17	H31	90.2°	90.0°
C14	C13	C17	H30	29.8°	150.0°
C14	C13	C17	H32	149.8°	30.1°
C17	C13	C14	N15	179.6°	180.0°
C17	C13	C14	C16	0.2°	0.0°
C13	C17	H31	H30	120.0°	120.0°
C13	C17	H31	H32	120.0°	120.0°
C13	C17	H30	H32	120.0°	119.9°
N15	C14	C16	H29	0.0°	90.0°
N15	C14	C16	H27	120.0°	29.9°
N15	C14	C16	H28	120.0°	150.0°
C14	C16	H29	H27	120.0°	120.0°
C14	C16	H29	H28	120.0°	120.0°
C14	C16	H27	H28	120.0°	120.0°
H26	C10	C9	H23	84.6°	23.2°
H26	C10	C9	H24	37.3°	100.1°
H25	C10	C9	H23	37.1°	144.2°
H25	C10	C9	H24	159.0°	20.9°
H29	C16	H27	H28	120.0°	120.0°
H31	C17	H30	H32	120.0°	120.0°
H19	C7	C8	H21	2.3°	37.7°
H19	C7	C8	H22	123.0°	86.1°
H20	C7	C8	H21	120.2°	160.1°
H20	C7	C8	H22	0.5°	36.3°
H21	C8	C9	H23	21.0°	159.0°
H21	C8	C9	H24	142.9°	35.9°
H22	C8	C9	H23	99.7°	35.2°
H22	C8	C9	H24	22.2°	88.0°

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