JUF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C11	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C9	C8	doub	1.40Å	1.40Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C8	C13	sing	1.40Å	1.40Å	Aromatic
C8	C7	sing	1.48Å	1.48Å
C7	C6	doub	1.34Å	1.36Å	Aromatic
C7	S1	sing	1.76Å	1.75Å	Aromatic
C6	C5	sing	1.40Å	1.39Å	Aromatic
S1	C14	sing	1.71Å	1.74Å	Aromatic
C14	C5	doub	1.38Å	1.39Å	Aromatic
C14	N2	sing	1.38Å	1.34Å
C5	C4	sing	1.47Å	1.47Å
C2	C3	sing	1.53Å	1.51Å
C2	O1	sing	1.43Å	1.41Å
C3	N1	sing	1.47Å	1.46Å
N1	C4	sing	1.35Å	1.34Å
C4	O2	doub	1.22Å	1.25Å
C1	O1	sing	1.43Å	1.41Å
C6	H9	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
N1	H8	sing	0.97Å	1.00Å
N2	H16	sing	0.97Å	1.00Å
N2	H15	sing	0.97Å	1.00Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	C9	120.7°	120.2°
C10	C11	C12	119.6°	120.3°
C10	C11	H12	120.2°	119.9°
C11	C10	H11	119.6°	120.0°
C10	C9	C8	120.8°	119.8°
C10	C9	H10	119.6°	120.1°
C9	C10	H11	119.7°	119.9°
C11	C12	C13	120.0°	120.1°
C12	C11	H12	120.2°	119.8°
C11	C12	H13	120.0°	120.0°
C9	C8	C13	117.4°	119.7°
C9	C8	C7	122.2°	120.2°
C8	C9	H10	119.6°	120.1°
C12	C13	C8	121.5°	119.9°
C13	C12	H13	120.0°	119.9°
C12	C13	H14	119.2°	120.1°
C13	C8	C7	120.3°	120.1°
C8	C13	H14	119.3°	120.1°
C8	C7	C6	126.4°	124.9°
C8	C7	S1	126.3°	124.9°
C6	C7	S1	106.9°	110.3°
C7	C6	C5	105.9°	113.7°
C7	C6	H9	127.1°	123.1°
C7	S1	C14	87.0°	91.9°
C6	C5	C14	101.9°	113.7°
C6	C5	C4	132.0°	123.1°
C5	C6	H9	127.0°	123.2°
S1	C14	C5	110.0°	110.4°
S1	C14	N2	121.0°	124.8°
C5	C14	N2	129.0°	124.8°
C14	C5	C4	125.6°	123.2°
C14	N2	H16	109.5°	120.1°
C14	N2	H15	109.4°	120.0°
C5	C4	N1	120.5°	120.0°
C5	C4	O2	119.1°	120.0°
C3	C2	O1	108.2°	109.5°
C2	C3	N1	111.7°	109.5°
C2	C3	H6	108.9°	109.5°
C2	C3	H7	108.9°	109.5°
C3	C2	H5	109.8°	109.5°
C3	C2	H4	109.8°	109.5°
C2	O1	C1	112.7°	114.0°
O1	C2	H5	109.8°	109.4°
O1	C2	H4	109.8°	109.4°
C3	N1	C4	123.5°	120.0°
C3	N1	H8	118.3°	120.0°
N1	C3	H6	108.9°	109.4°
N1	C3	H7	108.9°	109.5°
N1	C4	O2	120.4°	120.0°
C4	N1	H8	118.2°	120.0°
O1	C1	H1	109.5°	109.5°
O1	C1	H2	109.4°	109.4°
O1	C1	H3	109.5°	109.5°
H16	N2	H15	109.4°	120.0°
H6	C3	H7	109.5°	109.4°
H1	C1	H2	109.4°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H5	C2	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	C9	H11	180.0°	180.0°
C10	C11	C12	H12	180.0°	179.7°
C11	C10	C9	C8	1.6°	0.6°
C10	C11	C12	C13	0.1°	0.3°
C11	C10	C9	H10	178.4°	179.7°
C10	C11	C12	H13	179.9°	179.7°
C9	C10	C11	C12	0.2°	0.0°
C10	C9	C8	H10	180.0°	179.1°
C10	C9	C8	C13	2.7°	0.9°
C10	C9	C8	C7	179.3°	179.7°
C9	C10	C11	H12	179.8°	179.7°
C11	C12	C13	H13	180.0°	179.9°
C11	C12	C13	C8	1.4°	0.0°
C12	C11	C10	H11	179.8°	180.0°
C11	C12	C13	H14	178.6°	179.5°
C9	C8	C13	C12	2.7°	0.6°
C9	C8	C13	C7	176.7°	179.4°
C9	C8	C7	C6	121.3°	0.5°
C9	C8	C7	S1	66.6°	179.1°
C8	C9	C10	H11	178.4°	179.4°
C9	C8	C13	H14	177.3°	179.9°
C12	C13	C8	H14	180.0°	179.5°
C12	C13	C8	C7	179.3°	180.0°
C13	C12	C11	H12	179.8°	180.0°
C13	C8	C7	C6	55.2°	180.0°
C13	C8	C7	S1	116.9°	0.3°
C13	C8	C9	H10	177.3°	180.0°
C8	C13	C12	H13	178.6°	180.0°
C8	C7	C6	S1	173.4°	179.7°
C8	C7	C6	C5	126.5°	180.0°
C8	C7	S1	C14	154.6°	179.9°
C8	C7	C6	H9	53.5°	0.0°
C7	C8	C9	H10	0.7°	0.6°
C7	C8	C13	H14	0.7°	0.5°
C7	C6	C5	H9	180.0°	180.0°
C6	C7	S1	C14	18.8°	0.4°
C7	C6	C5	C14	55.9°	0.0°
C7	C6	C5	C4	116.1°	180.0°
S1	C7	C6	C5	46.9°	0.3°
C7	S1	C14	C5	13.2°	0.4°
C7	S1	C14	N2	167.7°	179.9°
S1	C7	C6	H9	133.1°	179.7°
C6	C5	C14	S1	40.7°	0.3°
C6	C5	C14	C4	172.7°	180.0°
C6	C5	C14	N2	140.3°	180.0°
C6	C5	C4	N1	20.1°	0.3°
C6	C5	C4	O2	160.9°	180.0°
S1	C14	C5	N2	179.0°	179.7°
S1	C14	C5	C4	132.0°	179.7°
S1	C14	N2	H16	0.0°	179.7°
S1	C14	N2	H15	120.0°	0.4°
C14	C5	C4	N1	169.5°	179.7°
C14	C5	C4	O2	9.5°	0.0°
C14	C5	C6	H9	124.1°	180.0°
C5	C14	N2	H16	178.9°	0.0°
C5	C14	N2	H15	61.1°	180.0°
N2	C14	C5	C4	47.0°	0.0°
C14	N2	H16	H15	120.0°	179.9°
C5	C4	N1	C3	51.7°	179.7°
C5	C4	N1	O2	179.0°	179.7°
C4	C5	C6	H9	63.9°	0.0°
C5	C4	N1	H8	128.3°	0.3°
C3	C2	O1	H5	119.8°	120.0°
C3	C2	O1	H4	119.8°	120.0°
C2	C3	N1	H6	120.3°	120.0°
C2	C3	N1	H7	120.3°	120.0°
C2	C3	N1	C4	167.5°	180.0°
C3	C2	O1	C1	163.0°	180.0°
C2	C3	N1	H8	12.5°	0.0°
C2	C3	H6	H7	119.0°	120.0°
C3	C2	H5	H4	120.6°	120.1°
O1	C2	C3	N1	67.0°	65.0°
O1	C2	C3	H6	53.3°	55.0°
O1	C2	C3	H7	172.7°	175.0°
C2	O1	C1	H1	180.0°	180.0°
C2	O1	C1	H2	60.0°	60.0°
C2	O1	C1	H3	60.0°	60.0°
O1	C2	H5	H4	120.6°	119.9°
C3	N1	C4	H8	180.0°	180.0°
C3	N1	C4	O2	129.3°	0.1°
N1	C3	H6	H7	119.0°	119.9°
N1	C3	C2	H5	52.8°	175.1°
N1	C3	C2	H4	173.2°	55.0°
C4	N1	C3	H6	72.2°	60.0°
C4	N1	C3	H7	47.1°	59.9°
O2	C4	N1	H8	50.7°	180.0°
O1	C1	H1	H2	120.0°	120.0°
O1	C1	H1	H3	120.0°	120.1°
O1	C1	H2	H3	120.0°	120.0°
C1	O1	C2	H5	77.2°	60.0°
C1	O1	C2	H4	43.2°	60.0°
H12	C11	C10	H11	0.2°	0.3°
H12	C11	C12	H13	0.1°	0.0°
H10	C9	C10	H11	1.6°	0.3°
H13	C12	C13	H14	1.4°	0.6°
H8	N1	C3	H6	107.8°	120.0°
H8	N1	C3	H7	132.8°	120.1°
H6	C3	C2	H5	173.1°	65.0°
H6	C3	C2	H4	66.5°	175.0°
H7	C3	C2	H5	67.5°	55.1°
H7	C3	C2	H4	52.9°	65.0°
H1	C1	H2	H3	120.0°	120.0°

Release date:	2022-08-24
Definition date:	2022-05-09
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7ZST