UE8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C12	sing	1.55Å	1.51Å
C11	C10	sing	1.55Å	1.51Å
C12	O13	sing	1.45Å	1.44Å
C10	C8	sing	1.54Å	1.52Å
O13	C8	sing	1.44Å	1.45Å
C8	C7	sing	1.53Å	1.51Å
C7	N6	sing	1.46Å	1.45Å
S5	C4	doub	1.71Å	1.67Å
N6	C4	sing	1.34Å	1.44Å
N6	C14	sing	1.38Å	1.41Å
N15	C14	sing	1.36Å	1.37Å	Aromatic
N15	C16	sing	1.36Å	1.32Å	Aromatic
C4	N3	sing	1.34Å	1.41Å
C14	C19	doub	1.39Å	1.38Å	Aromatic
C16	N17	doub	1.30Å	1.37Å	Aromatic
N3	C2	sing	1.35Å	1.41Å
C19	N17	sing	1.36Å	1.37Å	Aromatic
C19	C2	sing	1.46Å	1.43Å
C2	O1	doub	1.22Å	1.22Å
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.08Å	1.08Å
N3	H11	sing	0.97Å	1.00Å
N15	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	C10	102.2°	102.1°
C11	C12	O13	107.6°	103.6°
C12	C11	H6	111.2°	110.9°
C12	C11	H7	111.2°	110.9°
C11	C12	H8	109.9°	110.7°
C11	C12	H9	109.9°	110.6°
C11	C10	C8	102.7°	104.2°
C11	C10	H4	111.1°	110.4°
C11	C10	H5	111.1°	110.6°
C10	C11	H6	111.3°	111.0°
C10	C11	H7	111.2°	110.8°
C12	O13	C8	107.7°	106.9°
O13	C12	H8	110.0°	110.5°
O13	C12	H9	110.0°	110.6°
C10	C8	O13	107.6°	107.5°
C10	C8	C7	108.2°	109.9°
C10	C8	H3	109.6°	109.8°
C8	C10	H4	111.1°	110.5°
C8	C10	H5	111.1°	110.5°
O13	C8	C7	110.8°	109.9°
O13	C8	H3	110.7°	109.8°
C8	C7	N6	113.2°	109.5°
C8	C7	H1	108.5°	109.5°
C8	C7	H2	108.5°	109.4°
C7	C8	H3	109.7°	109.9°
C7	N6	C4	121.4°	119.6°
C7	N6	C14	120.4°	119.6°
N6	C7	H1	108.5°	109.5°
N6	C7	H2	108.5°	109.4°
S5	C4	N6	125.3°	118.8°
S5	C4	N3	119.5°	118.8°
C4	N6	C14	118.2°	120.8°
N6	C4	N3	115.2°	122.3°
N6	C14	N15	126.6°	134.5°
N6	C14	C19	121.9°	119.1°
C14	N15	C16	104.2°	107.6°
N15	C14	C19	111.5°	106.4°
C14	N15	H12	127.9°	126.2°
N15	C16	N17	112.2°	109.6°
N15	C16	H10	123.9°	125.2°
C16	N15	H12	127.9°	126.2°
C4	N3	C2	130.0°	120.9°
C4	N3	H11	115.0°	119.5°
C14	C19	N17	105.0°	107.4°
C14	C19	C2	124.6°	118.3°
C16	N17	C19	107.1°	109.1°
N17	C16	H10	123.9°	125.2°
N3	C2	C19	110.1°	118.5°
N3	C2	O1	123.9°	120.7°
C2	N3	H11	115.0°	119.5°
N17	C19	C2	130.4°	134.3°
C19	C2	O1	126.0°	120.8°
H1	C7	H2	109.4°	109.4°
H4	C10	H5	109.5°	110.5°
H6	C11	H7	109.5°	110.9°
H8	C12	H9	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	C10	H6	118.8°	118.2°
C12	C11	C10	H7	118.8°	118.2°
C11	C12	O13	H8	119.7°	118.5°
C11	C12	O13	H9	119.7°	118.6°
C12	C11	C10	C8	33.8°	20.9°
C11	C12	O13	C8	15.8°	39.9°
C12	C11	C10	H4	85.2°	97.8°
C12	C11	C10	H5	152.6°	139.6°
C12	C11	H6	H7	123.4°	123.7°
C11	C12	H8	H9	120.8°	123.0°
C10	C11	C12	O13	31.6°	37.0°
C11	C10	C8	H4	118.9°	118.6°
C11	C10	C8	H5	118.9°	118.8°
C11	C10	C8	O13	25.8°	1.9°
C11	C10	C8	C7	145.6°	121.5°
C11	C10	C8	H3	94.7°	117.5°
C11	C10	H4	H5	123.1°	122.7°
C10	C11	H6	H7	123.4°	123.6°
C10	C11	C12	H8	151.3°	81.5°
C10	C11	C12	H9	88.2°	155.5°
C12	O13	C8	C10	6.4°	26.3°
C12	O13	C8	C7	124.6°	145.8°
C12	O13	C8	H3	113.4°	93.1°
O13	C12	C11	H6	150.4°	155.2°
O13	C12	C11	H7	87.2°	81.2°
O13	C12	H8	H9	120.9°	122.9°
C10	C8	O13	C7	118.2°	119.5°
C10	C8	O13	H3	119.8°	119.5°
C10	C8	C7	H3	119.6°	121.0°
C10	C8	C7	N6	168.7°	179.7°
C10	C8	C7	H1	70.7°	60.2°
C10	C8	C7	H2	48.2°	59.7°
C8	C10	H4	H5	123.1°	122.6°
C8	C10	C11	H6	152.6°	139.1°
C8	C10	C11	H7	85.0°	97.3°
O13	C8	C7	H3	122.6°	121.0°
O13	C8	C7	N6	73.5°	61.6°
O13	C8	C7	H1	47.1°	178.3°
O13	C8	C7	H2	166.0°	58.3°
O13	C8	C10	H4	93.1°	120.6°
O13	C8	C10	H5	144.7°	116.9°
C8	O13	C12	H8	135.5°	78.7°
C8	O13	C12	H9	103.9°	158.4°
C8	C7	N6	H1	120.6°	120.1°
C8	C7	N6	H2	120.6°	120.0°
C8	C7	N6	C4	83.2°	89.9°
C8	C7	N6	C14	99.5°	89.8°
C8	C7	H1	H2	118.3°	120.0°
C7	C8	C10	H4	26.7°	119.9°
C7	C8	C10	H5	95.5°	2.7°
C7	N6	C4	S5	1.3°	0.3°
C7	N6	C4	C14	177.3°	179.7°
C7	N6	C14	N15	2.0°	0.3°
C7	N6	C4	N3	178.0°	180.0°
C7	N6	C14	C19	178.1°	179.9°
N6	C7	H1	H2	118.3°	120.0°
N6	C7	C8	H3	49.1°	59.3°
S5	C4	N6	N3	179.3°	179.7°
S5	C4	N6	C14	178.6°	180.0°
S5	C4	N3	C2	178.8°	179.7°
S5	C4	N3	H11	1.2°	0.2°
C4	N6	C14	N15	179.4°	180.0°
C4	N6	C14	C19	0.7°	0.2°
N6	C4	N3	C2	0.5°	0.0°
C4	N6	C7	H1	156.2°	150.0°
C4	N6	C7	H2	37.3°	30.0°
N6	C4	N3	H11	179.5°	179.9°
N6	C14	N15	C19	179.9°	179.8°
N6	C14	N15	C16	179.9°	179.9°
C14	N6	C4	N3	0.6°	0.3°
N6	C14	C19	N17	179.7°	180.0°
N6	C14	C19	C2	0.7°	0.0°
C14	N6	C7	H1	21.1°	30.3°
C14	N6	C7	H2	139.9°	150.3°
N6	C14	N15	H12	0.1°	0.0°
C14	N15	C16	H12	180.0°	179.9°
C14	N15	C16	N17	0.5°	0.3°
N15	C14	C19	N17	0.2°	0.1°
N15	C14	C19	C2	179.4°	179.8°
C14	N15	C16	H10	179.6°	179.9°
C16	N15	C14	C19	0.1°	0.3°
N15	C16	N17	H10	180.0°	179.8°
N15	C16	N17	C19	0.6°	0.2°
C4	N3	C2	H11	180.0°	179.9°
C4	N3	C2	C19	0.4°	0.3°
C4	N3	C2	O1	177.8°	180.0°
C14	C19	N17	C16	0.5°	0.0°
C14	C19	C2	N3	0.5°	0.3°
C14	C19	N17	C2	179.6°	179.9°
C14	C19	C2	O1	177.7°	180.0°
C19	C14	N15	H12	179.8°	179.8°
C16	N17	C19	C2	179.1°	179.9°
N17	C16	N15	H12	179.5°	179.8°
N3	C2	C19	N17	180.0°	179.8°
N3	C2	C19	O1	178.2°	179.7°
N17	C19	C2	O1	1.8°	0.1°
C19	N17	C16	H10	179.4°	180.0°
C19	C2	N3	H11	179.6°	179.8°
O1	C2	N3	H11	2.2°	0.1°
H1	C7	C8	H3	169.7°	60.7°
H2	C7	C8	H3	71.4°	179.3°
H3	C8	C10	H4	146.4°	1.1°
H3	C8	C10	H5	24.2°	123.7°
H4	C10	C11	H6	33.6°	20.4°
H4	C10	C11	H7	156.0°	144.0°
H5	C10	C11	H6	88.5°	102.2°
H5	C10	C11	H7	33.9°	21.4°
H6	C11	C12	H8	89.9°	36.8°
H6	C11	C12	H9	30.7°	86.2°
H7	C11	C12	H8	32.5°	160.4°
H7	C11	C12	H9	153.1°	37.4°
H10	C16	N15	H12	0.5°	0.0°

Release date:	2022-02-23
Definition date:	2021-02-11
Last modified:	2022-02-18
Release status:	REL
Processing site:	PDBE
Derived from:	7NI3