U3R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.30Å
C12	C11	sing	1.51Å	1.50Å
C10	C3	sing	1.55Å	1.53Å
C10	N1	sing	1.47Å	1.46Å
C3	C2	sing	1.55Å	1.55Å
C3	C4	sing	1.51Å	1.51Å
C9	C4	doub	1.38Å	1.39Å	Aromatic
C9	C8	sing	1.38Å	1.38Å	Aromatic
N1	C11	sing	1.35Å	1.35Å
N1	C13	sing	1.47Å	1.46Å
C1	C2	sing	1.51Å	1.51Å
C1	O3	sing	1.34Å	1.21Å
C11	O2	doub	1.21Å	1.22Å
C2	C13	sing	1.54Å	1.53Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C8	C7	doub	1.38Å	1.37Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.38Å	1.37Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
O3	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	113.2°	120.0°
O1	C1	O3	124.0°	120.0°
C12	C11	N1	118.0°	120.0°
C12	C11	O2	121.2°	120.0°
C11	C12	H12	109.5°	109.4°
C11	C12	H13	109.4°	109.5°
C11	C12	H14	109.4°	109.4°
C3	C10	N1	103.4°	104.8°
C10	C3	C2	104.8°	101.6°
C10	C3	C4	114.7°	111.0°
C3	C10	H5	111.0°	110.3°
C3	C10	H6	111.0°	110.4°
C10	C3	H10	107.8°	111.0°
C10	N1	C11	122.5°	125.7°
C10	N1	C13	112.3°	108.7°
N1	C10	H5	111.0°	110.4°
N1	C10	H6	111.0°	110.4°
C2	C3	C4	113.9°	111.1°
C3	C2	C1	113.8°	110.6°
C3	C2	C13	107.5°	103.0°
C3	C2	H9	106.5°	111.0°
C2	C3	H10	107.4°	110.9°
C3	C4	C9	120.1°	120.0°
C3	C4	C5	121.4°	120.0°
C4	C3	H10	108.0°	110.9°
C4	C9	C8	120.6°	120.0°
C9	C4	C5	118.4°	120.0°
C4	C9	H11	119.7°	120.0°
C9	C8	C7	120.4°	120.0°
C9	C8	H4	119.8°	120.0°
C8	C9	H11	119.7°	120.0°
C11	N1	C13	125.1°	125.6°
N1	C11	O2	120.8°	120.0°
N1	C13	C2	103.6°	107.2°
N1	C13	H7	110.9°	109.8°
N1	C13	H8	110.9°	109.9°
C2	C1	O3	122.7°	120.0°
C1	C2	C13	114.9°	110.7°
C1	C2	H9	107.0°	110.6°
C1	O3	H15	109.5°	117.0°
C2	C13	H7	110.9°	109.9°
C2	C13	H8	110.9°	110.0°
C13	C2	H9	106.7°	110.7°
C4	C5	C6	120.7°	120.0°
C4	C5	H1	119.6°	120.0°
C8	C7	C6	119.8°	120.0°
C8	C7	H3	120.1°	120.0°
C7	C8	H4	119.8°	120.0°
C5	C6	C7	120.1°	120.0°
C6	C5	H1	119.7°	120.0°
C5	C6	H2	119.9°	120.0°
C7	C6	H2	119.9°	120.0°
C6	C7	H3	120.1°	120.0°
H5	C10	H6	109.5°	110.4°
H7	C13	H8	109.5°	109.9°
H12	C12	H13	109.5°	109.5°
H12	C12	H14	109.5°	109.5°
H13	C12	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C3	4.8°	5.1°
O1	C1	C2	O3	178.0°	180.0°
O1	C1	C2	C13	119.7°	118.6°
O1	C1	C2	H9	122.0°	118.3°
O1	C1	O3	H15	0.0°	0.0°
C12	C11	N1	C10	39.3°	179.7°
C12	C11	N1	O2	179.5°	179.9°
C12	C11	N1	C13	140.1°	0.1°
C11	C12	H12	H13	120.0°	120.0°
C11	C12	H12	H14	120.0°	119.9°
C11	C12	H13	H14	120.0°	120.0°
C3	C10	N1	H5	119.0°	118.8°
C3	C10	N1	H6	119.0°	118.8°
C10	C3	C2	C4	126.0°	118.1°
C10	C3	C2	H10	114.4°	118.1°
C10	C3	C4	H10	120.1°	123.9°
C10	C3	C4	C9	71.7°	58.3°
C3	C10	N1	C11	149.9°	155.9°
C3	C10	N1	C13	30.6°	23.9°
C10	C3	C2	C1	114.5°	153.8°
C10	C3	C2	C13	13.9°	35.5°
C10	C3	C4	C5	112.6°	121.5°
C3	C10	H5	H6	122.8°	122.3°
C10	C3	C2	H9	128.0°	82.9°
N1	C10	C3	C2	25.8°	36.9°
N1	C10	C3	C4	99.7°	155.1°
C10	N1	C11	C13	179.4°	179.8°
C10	N1	C11	O2	141.2°	0.2°
C10	N1	C13	C2	21.6°	0.9°
N1	C10	H5	H6	122.9°	122.3°
C10	N1	C13	H7	97.4°	120.3°
C10	N1	C13	H8	140.6°	118.7°
N1	C10	C3	H10	140.0°	81.1°
C2	C3	C4	H10	119.2°	123.8°
C2	C3	C4	C9	167.6°	54.0°
C3	C2	C13	N1	3.6°	22.3°
C3	C2	C1	C13	124.5°	113.5°
C3	C2	C1	H9	117.3°	123.5°
C3	C2	C1	O3	173.2°	174.9°
C3	C2	C13	H9	113.9°	118.7°
C2	C3	C4	C5	8.0°	126.2°
C2	C3	C10	H5	93.2°	81.9°
C2	C3	C10	H6	144.9°	155.8°
C3	C2	C13	H7	115.5°	97.0°
C3	C2	C13	H8	122.6°	141.8°
C3	C4	C9	C5	175.8°	179.8°
C3	C4	C9	C8	174.2°	179.7°
C4	C3	C2	C1	119.5°	88.0°
C4	C3	C2	C13	112.1°	153.6°
C3	C4	C5	C6	172.7°	180.0°
C3	C4	C5	H1	7.3°	0.1°
C4	C3	C10	H5	141.3°	36.2°
C4	C3	C10	H6	19.3°	86.1°
C4	C3	C2	H9	1.9°	35.2°
C3	C4	C9	H11	5.8°	0.3°
C4	C9	C8	H11	180.0°	179.4°
C4	C9	C8	C7	0.7°	0.5°
C9	C4	C5	C6	3.0°	0.2°
C9	C4	C5	H1	177.0°	179.7°
C4	C9	C8	H4	179.2°	179.7°
C9	C4	C3	H10	48.4°	177.8°
C8	C9	C4	C5	1.6°	0.5°
C9	C8	C7	H4	180.0°	179.8°
C9	C8	C7	C6	1.6°	0.2°
C9	C8	C7	H3	178.4°	179.7°
C11	N1	C13	C2	159.0°	178.9°
C11	N1	C10	H5	91.1°	85.3°
C11	N1	C10	H6	30.9°	37.1°
C11	N1	C13	H7	82.0°	59.6°
C11	N1	C13	H8	39.9°	61.5°
N1	C11	C12	H12	179.5°	0.1°
N1	C11	C12	H13	59.5°	120.0°
N1	C11	C12	H14	60.5°	120.1°
N1	C13	C2	C1	131.3°	140.6°
C13	N1	C11	O2	39.4°	180.0°
N1	C13	C2	H7	119.0°	119.3°
N1	C13	C2	H8	119.0°	119.5°
C13	N1	C10	H5	88.4°	94.9°
C13	N1	C10	H6	149.6°	142.8°
N1	C13	H7	H8	122.8°	121.0°
N1	C13	C2	H9	110.3°	96.4°
C1	C2	C13	H9	118.4°	123.0°
C1	C2	C13	H7	12.3°	21.2°
C1	C2	C13	H8	109.7°	99.9°
C1	C2	C3	H10	0.0°	35.7°
C2	C1	O3	H15	177.7°	180.0°
O3	C1	C2	C13	62.3°	61.4°
O3	C1	C2	H9	55.9°	61.7°
O2	C11	C12	H12	0.0°	180.0°
O2	C11	C12	H13	120.0°	59.9°
O2	C11	C12	H14	120.0°	60.1°
C2	C13	H7	H8	122.8°	121.2°
C13	C2	C3	H10	128.4°	82.6°
C4	C5	C6	H1	180.0°	179.9°
C4	C5	C6	C7	2.2°	0.1°
C4	C5	C6	H2	177.8°	180.0°
C5	C4	C3	H10	127.2°	2.4°
C5	C4	C9	H11	178.4°	180.0°
C8	C7	C6	C5	0.2°	0.1°
C8	C7	C6	H3	180.0°	179.9°
C8	C7	C6	H2	179.8°	180.0°
C7	C8	C9	H11	179.3°	180.0°
C5	C6	C7	H2	180.0°	179.9°
C5	C6	C7	H3	179.8°	180.0°
C7	C6	C5	H1	177.8°	180.0°
C6	C7	C8	H4	178.4°	180.0°
H1	C5	C6	H2	2.2°	0.0°
H2	C6	C7	H3	0.2°	0.0°
H3	C7	C8	H4	1.6°	0.0°
H4	C8	C9	H11	0.7°	0.3°
H5	C10	C3	H10	21.0°	160.1°
H6	C10	C3	H10	100.9°	37.8°
H7	C13	C2	H9	130.7°	144.3°
H8	C13	C2	H9	8.7°	23.1°
H9	C2	C3	H10	117.6°	159.0°
H12	C12	H13	H14	120.0°	120.0°

Release date:	2023-11-29
Definition date:	2023-08-29
Last modified:	2023-11-24
Release status:	REL
Processing site:	RCSB
Derived from:	7GPO