UBE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N9	C8	sing	1.47Å	1.46Å
O11	C10	doub	1.21Å	1.26Å
O24	C22	doub	1.22Å	1.25Å
C10	C8	sing	1.51Å	1.50Å
C10	O12	sing	1.34Å	1.25Å
C8	C7	sing	1.53Å	1.54Å
C22	O23	sing	1.35Å	1.25Å
C22	C21	sing	1.46Å	1.48Å
C16	N3	sing	1.46Å	1.45Å
C16	C17	sing	1.51Å	1.48Å
O14	C2	doub	1.22Å	1.25Å
N3	C2	sing	1.35Å	1.40Å
N3	C4	sing	1.35Å	1.41Å
C2	C1	sing	1.42Å	1.48Å
O15	C4	doub	1.22Å	1.25Å
C4	N5	sing	1.35Å	1.42Å
C1	C13	sing	1.51Å	1.51Å
C1	C6	doub	1.35Å	1.39Å
N5	C6	sing	1.37Å	1.34Å
N5	C7	sing	1.46Å	1.47Å
C21	C17	doub	1.37Å	1.48Å	Aromatic
C21	S20	sing	1.76Å	1.71Å	Aromatic
C17	C18	sing	1.37Å	1.40Å	Aromatic
C18	C19	doub	1.36Å	1.39Å	Aromatic
S20	C19	sing	1.76Å	1.74Å	Aromatic
C19	C25	sing	1.48Å	1.49Å	Aromatic
C25	C30	doub	1.40Å	1.40Å	Aromatic
C25	C26	sing	1.40Å	1.39Å	Aromatic
C30	C29	sing	1.38Å	1.40Å	Aromatic
C26	C27	doub	1.38Å	1.40Å	Aromatic
C29	C28	doub	1.38Å	1.40Å	Aromatic
C27	C28	sing	1.38Å	1.40Å	Aromatic
O23	HO23	sing	0.97Å	0.95Å
C30	H30	sing	1.08Å	1.08Å
C29	H29	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å
C27	H27	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C13	H133	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
N9	HN91	sing	1.01Å	1.00Å
N9	HN92	sing	1.01Å	1.00Å
O12	HO12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N9	C8	C10	109.7°	109.5°
N9	C8	C7	111.7°	109.5°
N9	C8	H8	108.4°	109.5°
C8	N9	HN91	109.5°	111.0°
C8	N9	HN92	109.5°	111.0°
O11	C10	C8	118.2°	120.0°
O11	C10	O12	122.7°	120.0°
O24	C22	O23	124.0°	119.9°
O24	C22	C21	118.3°	120.0°
C8	C10	O12	119.2°	120.1°
C10	C8	C7	111.2°	109.5°
C10	C8	H8	109.0°	109.4°
C10	O12	HO12	109.5°	117.0°
C8	C7	N5	107.1°	109.5°
C8	C7	H71	110.3°	109.5°
C8	C7	H72	110.8°	109.5°
C7	C8	H8	106.8°	109.5°
O23	C22	C21	117.7°	120.0°
C22	O23	HO23	109.5°	114.0°
C22	C21	C17	128.7°	125.2°
C22	C21	S20	121.3°	125.2°
N3	C16	C17	112.0°	109.4°
C16	N3	C2	117.0°	119.9°
C16	N3	C4	122.8°	119.9°
N3	C16	H161	108.6°	109.5°
N3	C16	H162	108.1°	109.5°
C16	C17	C21	121.8°	122.6°
C16	C17	C18	126.1°	122.7°
C17	C16	H161	108.7°	109.4°
C17	C16	H162	108.1°	109.4°
O14	C2	N3	120.4°	120.3°
O14	C2	C1	121.0°	120.3°
C2	N3	C4	120.2°	120.2°
N3	C2	C1	118.5°	119.4°
N3	C4	O15	121.2°	119.5°
N3	C4	N5	119.4°	121.0°
C2	C1	C13	120.1°	120.4°
C2	C1	C6	118.4°	119.2°
O15	C4	N5	119.4°	119.5°
C4	N5	C6	121.4°	120.6°
C4	N5	C7	119.2°	119.7°
C13	C1	C6	121.5°	120.4°
C1	C13	H131	109.5°	109.5°
C1	C13	H132	109.5°	109.5°
C1	C13	H133	109.5°	109.5°
C1	C6	N5	122.0°	119.7°
C1	C6	H6	119.0°	120.2°
C6	N5	C7	119.4°	119.7°
N5	C6	H6	119.0°	120.1°
N5	C7	H71	110.3°	109.5°
N5	C7	H72	110.8°	109.4°
C17	C21	S20	110.1°	109.6°
C21	C17	C18	112.1°	114.7°
C21	S20	C19	92.7°	91.2°
C17	C18	C19	113.0°	114.8°
C17	C18	H18	123.5°	122.5°
C18	C19	S20	112.2°	109.7°
C18	C19	C25	130.2°	125.1°
C19	C18	H18	123.5°	122.6°
S20	C19	C25	117.6°	125.2°
C19	C25	C30	117.4°	120.1°
C19	C25	C26	121.6°	120.1°
C30	C25	C26	120.9°	119.7°
C25	C30	C29	119.9°	119.9°
C25	C30	H30	120.0°	120.1°
C25	C26	C27	119.2°	119.9°
C25	C26	H26	120.4°	120.1°
C30	C29	C28	119.1°	120.1°
C29	C30	H30	120.0°	120.0°
C30	C29	H29	120.4°	119.9°
C26	C27	C28	119.9°	120.1°
C26	C27	H27	120.0°	119.9°
C27	C26	H26	120.4°	120.1°
C29	C28	C27	120.9°	120.3°
C28	C29	H29	120.4°	119.9°
C29	C28	H28	119.6°	119.8°
C27	C28	H28	119.6°	119.9°
C28	C27	H27	120.0°	119.9°
H161	C16	H162	111.4°	109.5°
H131	C13	H132	109.5°	109.4°
H131	C13	H133	109.4°	109.4°
H132	C13	H133	109.5°	109.5°
H71	C7	H72	107.6°	109.4°
HN91	N9	HN92	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N9	C8	C10	O11	0.9°	20.0°
N9	C8	C10	C7	124.0°	120.0°
N9	C8	C10	H8	118.6°	120.0°
N9	C8	C10	O12	178.0°	160.0°
N9	C8	C7	H8	118.4°	120.0°
N9	C8	C7	N5	48.7°	55.0°
N9	C8	C7	H71	71.3°	175.0°
N9	C8	C7	H72	169.6°	65.0°
C8	N9	HN91	HN92	120.0°	123.9°
O11	C10	C8	O12	178.9°	180.0°
O11	C10	C8	C7	123.1°	100.0°
O11	C10	C8	H8	119.4°	140.0°
O11	C10	O12	HO12	0.0°	0.0°
O24	C22	O23	C21	179.1°	179.7°
O24	C22	C21	C17	31.0°	5.2°
O24	C22	C21	S20	149.1°	175.1°
O24	C22	O23	HO23	0.0°	0.0°
C10	C8	C7	H8	118.8°	119.9°
C10	C8	C7	N5	171.5°	175.0°
C10	C8	C7	H71	51.5°	64.9°
C10	C8	C7	H72	67.6°	55.1°
C10	C8	N9	HN91	100.1°	60.0°
C10	C8	N9	HN92	139.8°	176.0°
C8	C10	O12	HO12	178.9°	180.0°
O12	C10	C8	C7	58.0°	80.0°
O12	C10	C8	H8	59.5°	40.0°
C8	C7	N5	C4	75.3°	90.0°
C8	C7	N5	C6	104.1°	90.0°
C8	C7	N5	H71	120.0°	120.1°
C8	C7	N5	H72	120.9°	120.0°
C8	C7	H71	H72	121.0°	120.0°
C7	C8	N9	HN91	23.6°	60.0°
C7	C8	N9	HN92	96.5°	63.9°
O23	C22	C21	C17	149.9°	174.5°
O23	C22	C21	S20	30.1°	5.2°
C22	C21	C17	C16	0.0°	0.0°
C22	C21	C17	S20	180.0°	179.8°
C22	C21	C17	C18	179.7°	179.8°
C22	C21	S20	C19	180.0°	180.0°
C21	C22	O23	HO23	179.1°	179.7°
N3	C16	C17	H161	120.0°	120.0°
N3	C16	C17	H162	119.0°	120.0°
C16	N3	C2	O14	1.1°	0.0°
C16	N3	C2	C4	178.3°	179.7°
C16	N3	C2	C1	178.2°	180.0°
C16	N3	C4	O15	1.9°	0.0°
C16	N3	C4	N5	178.1°	180.0°
N3	C16	C17	C21	151.9°	178.3°
N3	C16	C17	C18	28.4°	1.9°
N3	C16	H161	H162	119.0°	120.1°
C17	C16	N3	C2	109.2°	89.0°
C17	C16	N3	C4	72.5°	90.8°
C16	C17	C21	C18	179.7°	179.8°
C16	C17	C21	S20	180.0°	179.8°
C16	C17	C18	C19	179.8°	179.7°
C16	C17	C18	H18	0.2°	0.0°
C17	C16	H161	H162	119.0°	120.0°
O14	C2	N3	C1	179.3°	179.9°
O14	C2	N3	C4	179.5°	179.8°
O14	C2	C1	C13	0.9°	0.1°
O14	C2	C1	C6	179.6°	180.0°
C2	N3	C4	O15	179.9°	179.7°
C2	N3	C4	N5	0.1°	0.3°
N3	C2	C1	C13	179.8°	180.0°
N3	C2	C1	C6	0.3°	0.1°
C2	N3	C16	H161	130.7°	31.0°
C2	N3	C16	H162	9.7°	151.0°
C4	N3	C2	C1	0.2°	0.3°
N3	C4	O15	N5	180.0°	180.0°
N3	C4	N5	C6	0.3°	0.0°
N3	C4	N5	C7	179.1°	180.0°
C4	N3	C16	H161	47.6°	149.3°
C4	N3	C16	H162	168.6°	29.2°
C2	C1	C13	C6	179.5°	179.9°
C2	C1	C6	N5	0.5°	0.2°
C2	C1	C13	H131	97.9°	0.1°
C2	C1	C13	H132	22.1°	120.0°
C2	C1	C13	H133	142.2°	119.9°
C2	C1	C6	H6	179.5°	179.9°
O15	C4	N5	C6	179.7°	180.0°
O15	C4	N5	C7	0.9°	0.1°
C4	N5	C6	C1	0.5°	0.2°
C4	N5	C6	C7	179.4°	179.9°
C4	N5	C6	H6	179.5°	180.0°
C4	N5	C7	H71	164.7°	150.0°
C4	N5	C7	H72	45.6°	30.1°
C13	C1	C6	N5	180.0°	179.7°
C1	C13	H131	H132	120.0°	120.0°
C1	C13	H131	H133	120.0°	120.1°
C1	C13	H132	H133	120.0°	120.1°
C13	C1	C6	H6	0.0°	0.0°
C1	C6	N5	H6	180.0°	179.7°
C1	C6	N5	C7	178.9°	179.7°
C6	C1	C13	H131	81.6°	180.0°
C6	C1	C13	H132	158.4°	60.0°
C6	C1	C13	H133	38.4°	60.0°
C6	N5	C7	H71	15.9°	30.1°
C6	N5	C7	H72	135.0°	150.0°
C7	N5	C6	H6	1.1°	0.0°
N5	C7	H71	H72	121.0°	119.9°
N5	C7	C8	H8	69.7°	65.0°
C21	C17	C18	C19	0.5°	0.5°
C17	C21	S20	C19	0.0°	0.2°
C21	C17	C18	H18	179.5°	179.8°
C21	C17	C16	H161	31.9°	58.3°
C21	C17	C16	H162	89.2°	61.7°
S20	C21	C17	C18	0.3°	0.4°
C21	S20	C19	C18	0.2°	0.0°
C21	S20	C19	C25	179.1°	180.0°
C17	C18	C19	H18	180.0°	179.7°
C17	C18	C19	S20	0.5°	0.2°
C17	C18	C19	C25	179.2°	179.7°
C18	C17	C16	H161	148.4°	121.9°
C18	C17	C16	H162	90.5°	118.1°
C18	C19	S20	C25	178.9°	179.9°
C18	C19	C25	C30	52.8°	180.0°
C18	C19	C25	C26	126.8°	0.3°
S20	C19	C25	C30	125.9°	0.1°
S20	C19	C25	C26	54.6°	179.6°
S20	C19	C18	H18	179.5°	180.0°
C19	C25	C30	C26	179.5°	179.7°
C19	C25	C30	C29	180.0°	180.0°
C19	C25	C26	C27	179.9°	179.7°
C19	C25	C30	H30	0.1°	0.0°
C19	C25	C26	H26	0.1°	0.1°
C25	C19	C18	H18	0.9°	0.0°
C25	C30	C29	H30	180.0°	179.9°
C30	C25	C26	C27	0.4°	0.6°
C25	C30	C29	C28	0.3°	0.0°
C25	C30	C29	H29	179.7°	180.0°
C30	C25	C26	H26	179.6°	179.8°
C26	C25	C30	C29	0.4°	0.3°
C25	C26	C27	H26	180.0°	179.6°
C25	C26	C27	C28	0.3°	0.6°
C26	C25	C30	H30	179.6°	179.7°
C25	C26	C27	H27	179.7°	179.7°
C30	C29	C28	H29	180.0°	180.0°
C30	C29	C28	C27	0.2°	0.1°
C30	C29	C28	H28	179.8°	180.0°
C26	C27	C28	C29	0.2°	0.2°
C26	C27	C28	H27	180.0°	179.8°
C26	C27	C28	H28	179.8°	179.7°
C29	C28	C27	H28	180.0°	179.9°
C28	C29	C30	H30	179.7°	179.9°
C29	C28	C27	H27	179.8°	180.0°
C27	C28	C29	H29	179.8°	179.9°
C28	C27	C26	H26	179.7°	179.8°
H30	C30	C29	H29	0.3°	0.1°
H29	C29	C28	H28	0.2°	0.0°
H28	C28	C27	H27	0.2°	0.1°
H27	C27	C26	H26	0.3°	0.0°
H131	C13	H132	H133	120.0°	119.9°
H71	C7	C8	H8	170.3°	55.0°
H72	C7	C8	H8	51.2°	175.0°
H8	C8	N9	HN91	141.0°	180.0°
H8	C8	N9	HN92	21.0°	56.1°

Definition date:	2007-09-11
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2QS3