U08

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	C6	sing	1.43Å	1.43Å
O3	C3	sing	1.43Å	1.42Å
C6	C4	sing	1.53Å	1.52Å
C3	C4	sing	1.54Å	1.53Å
C3	C2	sing	1.54Å	1.51Å
C4	O1	sing	1.44Å	1.46Å
C2	O2	sing	1.43Å	1.40Å
C2	C1	sing	1.54Å	1.53Å
O1	C1	sing	1.44Å	1.45Å
C1	C8	sing	1.47Å	1.47Å
C1	C5	sing	1.51Å	1.51Å
C8	N3	trip	1.14Å	1.14Å
C5	C7	doub	1.36Å	1.38Å	Aromatic
C5	N1	sing	1.35Å	1.36Å	Aromatic
C7	C10	sing	1.40Å	1.39Å	Aromatic
N2	N1	sing	1.40Å	1.37Å	Aromatic
N2	C12	doub	1.31Å	1.33Å	Aromatic
N1	C9	sing	1.38Å	1.38Å	Aromatic
C12	N4	sing	1.33Å	1.34Å	Aromatic
C10	C9	doub	1.38Å	1.38Å	Aromatic
C9	C11	sing	1.41Å	1.40Å	Aromatic
N4	C11	doub	1.32Å	1.35Å	Aromatic
C11	N5	sing	1.38Å	1.34Å
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
O2	H5	sing	0.97Å	0.95Å
O4	H6	sing	0.97Å	0.95Å
C7	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C3	H10	sing	1.09Å	1.10Å
N5	H11	sing	0.97Å	1.00Å
N5	H12	sing	0.97Å	1.00Å
O3	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C6	C4	112.9°	109.4°
O4	C6	H1	108.6°	109.5°
O4	C6	H2	108.6°	109.5°
C6	O4	H6	109.5°	113.9°
O3	C3	C4	110.4°	110.5°
O3	C3	C2	112.1°	110.5°
O3	C3	H10	111.3°	110.6°
C3	O3	H13	109.5°	114.0°
C6	C4	C3	114.0°	110.4°
C6	C4	O1	110.3°	110.4°
C4	C6	H1	108.6°	109.5°
C4	C6	H2	108.6°	109.5°
C6	C4	H4	108.7°	110.3°
C4	C3	C2	103.2°	104.1°
C3	C4	O1	105.8°	104.8°
C3	C4	H4	108.6°	110.5°
C4	C3	H10	109.7°	110.5°
C3	C2	O2	113.2°	110.5°
C3	C2	C1	103.6°	104.1°
C3	C2	H3	109.8°	110.7°
C2	C3	H10	109.9°	110.5°
C4	O1	C1	110.6°	105.3°
O1	C4	H4	109.4°	110.3°
O2	C2	C1	108.8°	110.5°
O2	C2	H3	111.5°	110.4°
C2	O2	H5	109.5°	113.9°
C2	C1	O1	103.2°	104.8°
C2	C1	C8	111.7°	110.4°
C2	C1	C5	115.0°	110.4°
C1	C2	H3	109.6°	110.5°
O1	C1	C8	110.5°	110.4°
O1	C1	C5	111.5°	110.5°
C8	C1	C5	105.1°	110.3°
C1	C8	N3	177.4°	180.0°
C1	C5	C7	128.3°	125.4°
C1	C5	N1	125.1°	125.4°
C7	C5	N1	106.6°	109.2°
C5	C7	C10	108.5°	107.9°
C5	C7	H7	125.8°	126.1°
C5	N1	N2	124.7°	133.2°
C5	N1	C9	110.7°	108.5°
C7	C10	C9	107.7°	106.9°
C10	C7	H7	125.7°	126.1°
C7	C10	H8	126.2°	126.6°
N1	N2	C12	112.0°	120.1°
N2	N1	C9	124.5°	118.3°
N2	C12	N4	128.5°	122.2°
N2	C12	H9	115.8°	118.8°
N1	C9	C10	106.5°	107.6°
N1	C9	C11	118.0°	118.5°
C12	N4	C11	118.5°	121.6°
N4	C12	H9	115.8°	118.9°
C10	C9	C11	135.5°	133.8°
C9	C10	H8	126.1°	126.6°
C9	C11	N4	118.5°	119.2°
C9	C11	N5	122.9°	120.4°
N4	C11	N5	118.7°	120.4°
C11	N5	H11	109.5°	120.0°
C11	N5	H12	109.5°	120.0°
H1	C6	H2	109.5°	109.5°
H11	N5	H12	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C6	C4	H1	120.5°	120.0°
O4	C6	C4	H2	120.5°	120.0°
O4	C6	C4	C3	56.7°	178.2°
O4	C6	C4	O1	175.5°	66.4°
O4	C6	H1	H2	118.4°	120.0°
O4	C6	C4	H4	64.5°	55.8°
O3	C3	C4	C6	140.7°	98.5°
O3	C3	C4	C2	119.9°	118.6°
O3	C3	C4	H10	123.0°	122.7°
O3	C3	C2	H10	124.3°	122.7°
O3	C3	C4	O1	97.9°	142.6°
O3	C3	C2	O2	34.0°	0.0°
O3	C3	C2	C1	83.7°	118.6°
O3	C3	C2	H3	159.3°	122.6°
O3	C3	C4	H4	19.4°	23.8°
C6	C4	C3	O1	121.3°	118.9°
C6	C4	C3	H4	121.3°	122.3°
C6	C4	C3	C2	99.3°	142.8°
C6	C4	O1	H4	119.5°	122.2°
C6	C4	O1	C1	124.0°	159.4°
C4	C6	H1	H2	118.5°	120.0°
C4	C6	O4	H6	180.0°	180.0°
C6	C4	C3	H10	17.7°	24.1°
C4	C3	C2	H10	116.9°	118.7°
C3	C4	O1	H4	116.8°	118.9°
C4	C3	C2	O2	152.8°	118.6°
C4	C3	C2	C1	35.1°	0.0°
C3	C4	O1	C1	0.3°	40.5°
C3	C4	C6	H1	177.2°	58.2°
C3	C4	C6	H2	63.8°	61.8°
C4	C3	C2	H3	81.9°	118.7°
C4	C3	O3	H13	180.0°	61.4°
C2	C3	C4	O1	22.0°	24.0°
C3	C2	O2	C1	114.6°	114.6°
C3	C2	O2	H3	124.4°	122.8°
C3	C2	C1	H3	117.2°	118.8°
C3	C2	C1	O1	35.4°	24.0°
C3	C2	C1	C8	83.3°	94.8°
C3	C2	C1	C5	157.0°	142.9°
C2	C3	C4	H4	139.3°	94.9°
C3	C2	O2	H5	180.0°	65.4°
C2	C3	O3	H13	65.5°	176.1°
C4	O1	C1	C2	22.1°	40.5°
C4	O1	C1	C8	97.4°	78.3°
C4	O1	C1	C5	146.1°	159.4°
O1	C4	C6	H1	64.0°	173.6°
O1	C4	C6	H2	55.0°	53.5°
O1	C4	C3	H10	139.0°	94.7°
O2	C2	C1	H3	122.2°	122.5°
O2	C2	C1	O1	156.1°	142.6°
O2	C2	C1	C8	37.4°	23.8°
O2	C2	C1	C5	82.4°	98.4°
O2	C2	C3	H10	90.3°	122.7°
C2	C1	O1	C8	119.6°	118.8°
C2	C1	O1	C5	123.9°	118.9°
C2	C1	C8	C5	125.3°	122.3°
C2	C1	C8	N3	8.0°	22.0°
C2	C1	C5	C7	7.5°	5.0°
C2	C1	C5	N1	170.1°	174.7°
C1	C2	O2	H5	65.4°	180.0°
C1	C2	C3	H10	152.0°	118.7°
O1	C1	C8	C5	120.4°	122.4°
O1	C1	C8	N3	106.3°	93.3°
O1	C1	C5	C7	124.5°	120.4°
O1	C1	C5	N1	53.1°	59.3°
O1	C1	C2	H3	81.8°	94.9°
C1	O1	C4	H4	116.5°	78.4°
C8	C1	C5	C7	115.8°	117.3°
C8	C1	C5	N1	66.6°	63.0°
C8	C1	C2	H3	159.5°	146.3°
C5	C1	C8	N3	133.4°	144.3°
C1	C5	C7	N1	178.0°	179.7°
C1	C5	C7	C10	177.8°	179.7°
C1	C5	N1	N2	0.5°	0.3°
C1	C5	N1	C9	177.7°	179.7°
C5	C1	C2	H3	39.8°	24.1°
C1	C5	C7	H7	2.1°	0.3°
C5	C7	C10	H7	180.0°	180.0°
C7	C5	N1	N2	178.5°	180.0°
C7	C5	N1	C9	0.3°	0.0°
C5	C7	C10	C9	0.1°	0.1°
C5	C7	C10	H8	179.9°	180.0°
N1	C5	C7	C10	0.1°	0.0°
C5	N1	N2	C9	178.0°	180.0°
C5	N1	N2	C12	178.0°	180.0°
C5	N1	C9	C10	0.4°	0.1°
C5	N1	C9	C11	180.0°	180.0°
N1	C5	C7	H7	179.9°	180.0°
C7	C10	C9	N1	0.3°	0.1°
C7	C10	C9	H8	180.0°	179.9°
C7	C10	C9	C11	179.9°	179.9°
N1	N2	C12	N4	2.3°	0.0°
N2	N1	C9	C10	178.6°	180.0°
N2	N1	C9	C11	1.7°	0.1°
N1	N2	C12	H9	177.7°	180.0°
C12	N2	N1	C9	0.1°	0.1°
N2	C12	N4	H9	180.0°	180.0°
N2	C12	N4	C11	2.7°	0.1°
N1	C9	C10	C11	179.6°	179.9°
N1	C9	C11	N4	1.3°	0.0°
N1	C9	C11	N5	177.5°	179.9°
N1	C9	C10	H8	179.7°	180.0°
C12	N4	C11	C9	0.7°	0.1°
C12	N4	C11	N5	179.6°	180.0°
C10	C9	C11	N4	179.1°	179.9°
C10	C9	C11	N5	2.0°	0.1°
C9	C10	C7	H7	179.9°	180.0°
C9	C11	N4	N5	178.9°	179.9°
C11	C9	C10	H8	0.1°	0.1°
C9	C11	N5	H11	178.9°	180.0°
C9	C11	N5	H12	61.2°	0.0°
C11	N4	C12	H9	177.2°	179.9°
N4	C11	N5	H11	0.0°	0.0°
N4	C11	N5	H12	120.0°	180.0°
C11	N5	H11	H12	120.0°	180.0°
H1	C6	C4	H4	55.9°	64.2°
H1	C6	O4	H6	59.5°	60.0°
H2	C6	C4	H4	174.9°	175.8°
H2	C6	O4	H6	59.5°	60.0°
H3	C2	O2	H5	55.6°	57.4°
H3	C2	C3	H10	35.0°	0.1°
H4	C4	C3	H10	103.6°	146.5°
H7	C7	C10	H8	0.1°	0.0°
H10	C3	O3	H13	58.0°	61.2°

Release date:	2021-01-27
Definition date:	2021-01-15
Last modified:	2022-07-20
Release status:	REL
Processing site:	PDBE
Derived from:	7BF6