UI2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.36Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.43Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.40Å	1.45Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.42Å	1.43Å	Aromatic
C3	C10	sing	1.41Å	1.40Å	Aromatic
C4	C5	sing	1.41Å	1.41Å	Aromatic
C4	C13	sing	1.40Å	1.47Å	Aromatic
C5	C6	doub	1.38Å	1.43Å	Aromatic
C5	N17	sing	1.39Å	1.44Å
C6	H6	sing	1.08Å	1.10Å
C10	C11	doub	1.36Å	1.42Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	sing	1.41Å	1.43Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
C12	C28	sing	1.48Å	1.39Å
C13	H13	sing	1.08Å	1.10Å
N17	C18	sing	1.39Å	1.39Å
N17	H17	sing	0.97Å	1.02Å
C18	N19	sing	1.32Å	1.37Å	Aromatic
C18	N23	doub	1.33Å	1.40Å	Aromatic
N19	C20	doub	1.32Å	1.36Å	Aromatic
C20	C21	sing	1.39Å	1.45Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	doub	1.39Å	1.45Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C22	N23	sing	1.32Å	1.31Å	Aromatic
C22	H22	sing	1.08Å	1.10Å
C28	N29	doub	1.30Å	1.31Å
C28	N30	sing	1.38Å	1.36Å
N29	H29	sing	0.97Å	1.02Å
N30	H301	sing	0.97Å	1.02Å
N30	H302	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.5°	121.2°
C2	C1	H1	118.6°	119.4°
C1	C2	C3	120.5°	120.0°
C1	C2	H2	118.2°	120.0°
C6	C1	H1	121.0°	119.4°
C1	C6	C5	120.9°	120.7°
C1	C6	H6	119.8°	119.7°
C3	C2	H2	121.3°	120.0°
C2	C3	C4	117.3°	119.5°
C2	C3	C10	118.9°	120.9°
C4	C3	C10	123.8°	119.6°
C3	C4	C5	123.5°	119.3°
C3	C4	C13	117.4°	119.6°
C3	C10	C11	116.8°	120.0°
C3	C10	H10	120.8°	120.0°
C5	C4	C13	119.0°	121.1°
C4	C5	C6	117.4°	119.4°
C4	C5	N17	123.9°	120.3°
C4	C13	C12	119.2°	119.5°
C4	C13	H13	123.2°	120.2°
C6	C5	N17	118.6°	120.3°
C5	C6	H6	119.3°	119.7°
C5	N17	C18	126.0°	120.0°
C5	N17	H17	106.4°	120.0°
C11	C10	H10	122.4°	120.0°
C10	C11	C12	122.0°	120.8°
C10	C11	H11	118.7°	119.6°
C12	C11	H11	119.3°	119.6°
C11	C12	C13	120.6°	120.5°
C11	C12	C28	124.3°	119.7°
C13	C12	C28	115.1°	119.8°
C12	C13	H13	117.6°	120.3°
C12	C28	N29	121.5°	120.0°
C12	C28	N30	124.8°	120.0°
C18	N17	H17	106.4°	120.0°
N17	C18	N19	123.8°	119.2°
N17	C18	N23	120.0°	119.2°
N19	C18	N23	116.0°	121.6°
C18	N19	C20	125.5°	120.7°
C18	N23	C22	119.7°	120.7°
N19	C20	C21	120.6°	119.2°
N19	C20	H20	116.3°	120.4°
C21	C20	H20	123.1°	120.4°
C20	C21	C22	109.9°	118.5°
C20	C21	H21	125.0°	120.8°
C22	C21	H21	125.2°	120.7°
C21	C22	N23	128.1°	119.2°
C21	C22	H22	122.2°	120.4°
N23	C22	H22	109.6°	120.4°
N29	C28	N30	113.7°	120.0°
C28	N29	H29	120.0°	120.0°
C28	N30	H301	124.8°	120.0°
C28	N30	H302	106.8°	120.0°
H301	N30	H302	106.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.9°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.2°	0.0°
C1	C2	C3	C10	178.0°	180.0°
C2	C1	C6	C5	0.0°	0.0°
C2	C1	C6	H6	180.0°	180.0°
C6	C1	C2	C3	0.8°	0.0°
C6	C1	C2	H2	179.2°	179.9°
C1	C6	C5	C4	1.3°	0.0°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	N17	177.0°	180.0°
H1	C1	C2	C3	179.2°	179.9°
H1	C1	C2	H2	0.8°	0.0°
H1	C1	C6	C5	180.0°	179.9°
H1	C1	C6	H6	0.0°	0.1°
C2	C3	C4	C10	178.1°	180.0°
C2	C3	C4	C5	1.3°	0.0°
C2	C3	C4	C13	174.7°	179.7°
C2	C3	C10	C11	173.3°	180.0°
C2	C3	C10	H10	6.7°	0.0°
H2	C2	C3	C4	179.8°	180.0°
H2	C2	C3	C10	2.0°	0.1°
C3	C4	C5	C13	175.9°	179.7°
C3	C4	C5	C6	2.0°	0.0°
C3	C4	C5	N17	176.2°	180.0°
C4	C3	C10	C11	4.8°	0.0°
C4	C3	C10	H10	175.2°	180.0°
C3	C4	C13	C12	1.2°	0.6°
C3	C4	C13	H13	178.8°	179.7°
C10	C3	C4	C5	179.4°	180.0°
C10	C3	C4	C13	3.4°	0.3°
C3	C10	C11	H10	180.0°	180.0°
C3	C10	C11	C12	1.7°	0.0°
C3	C10	C11	H11	178.3°	180.0°
C4	C5	C6	N17	178.4°	180.0°
C4	C5	C6	H6	178.6°	179.9°
C5	C4	C13	C12	175.0°	179.7°
C5	C4	C13	H13	5.0°	0.0°
C4	C5	N17	C18	125.9°	147.2°
C4	C5	N17	H17	0.6°	32.7°
C13	C4	C5	C6	173.9°	179.7°
C13	C4	C5	N17	7.8°	0.3°
C4	C13	C12	C11	4.1°	0.6°
C4	C13	C12	H13	180.0°	179.7°
C4	C13	C12	C28	176.3°	179.8°
C6	C5	N17	C18	55.8°	32.8°
C6	C5	N17	H17	178.9°	147.3°
N17	C5	C6	H6	3.0°	0.0°
C5	N17	C18	H17	125.3°	179.9°
C5	N17	C18	N19	7.5°	174.1°
C5	N17	C18	N23	176.7°	6.2°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	2.7°	0.3°
C10	C11	C12	C28	177.7°	180.0°
H10	C10	C11	C12	178.3°	180.0°
H10	C10	C11	H11	1.7°	0.0°
C11	C12	C13	C28	179.6°	179.7°
C11	C12	C13	H13	175.9°	179.7°
C11	C12	C28	N29	19.3°	180.0°
C11	C12	C28	N30	160.7°	0.1°
H11	C11	C12	C13	177.3°	179.7°
H11	C11	C12	C28	2.3°	0.1°
C13	C12	C28	N29	161.1°	0.3°
C13	C12	C28	N30	18.9°	179.7°
C28	C12	C13	H13	3.7°	0.0°
C12	C28	N29	N30	180.0°	179.9°
C12	C28	N29	H29	161.1°	0.1°
C12	C28	N30	H301	180.0°	180.0°
C12	C28	N30	H302	54.8°	0.3°
N17	C18	N19	N23	175.9°	179.7°
N17	C18	N19	C20	177.1°	180.0°
N17	C18	N23	C22	175.9°	179.7°
H17	N17	C18	N19	117.8°	6.0°
H17	N17	C18	N23	58.0°	173.7°
C18	N19	C20	C21	0.1°	0.0°
C18	N19	C20	H20	179.9°	180.0°
N19	C18	N23	C22	0.2°	0.6°
N23	C18	N19	C20	1.2°	0.3°
C18	N23	C22	C21	2.9°	0.5°
C18	N23	C22	H22	177.1°	179.7°
N19	C20	C21	H20	180.0°	180.0°
N19	C20	C21	C22	2.1°	0.0°
N19	C20	C21	H21	178.0°	180.0°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	N23	3.7°	0.2°
C20	C21	C22	H22	176.3°	180.0°
H20	C20	C21	C22	177.9°	180.0°
H20	C20	C21	H21	2.0°	0.0°
C21	C22	N23	H22	180.0°	179.8°
H21	C21	C22	N23	176.3°	179.8°
H21	C21	C22	H22	3.7°	0.0°
N29	C28	N30	H301	0.1°	0.1°
N29	C28	N30	H302	125.3°	179.7°
N30	C28	N29	H29	18.9°	180.0°
C28	N30	H301	H302	125.2°	179.7°

Definition date:	2004-03-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1SQO