UB1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N9	C8	sing	1.47Å	1.45Å
O11	C10	doub	1.21Å	1.26Å
C8	C10	sing	1.51Å	1.51Å
C8	C7	sing	1.53Å	1.54Å
C10	O12	sing	1.34Å	1.25Å
O23	C22	doub	1.22Å	1.25Å
C13	C1	sing	1.51Å	1.50Å
O14	C2	doub	1.22Å	1.25Å
C1	C2	sing	1.42Å	1.48Å
C1	C6	doub	1.35Å	1.39Å
C2	N3	sing	1.35Å	1.40Å
C6	N5	sing	1.37Å	1.35Å
C16	N3	sing	1.46Å	1.46Å
C16	C17	sing	1.51Å	1.50Å
N3	C4	sing	1.35Å	1.42Å
C22	O24	sing	1.35Å	1.24Å
C22	C21	sing	1.46Å	1.48Å
N5	C4	sing	1.35Å	1.42Å
N5	C7	sing	1.46Å	1.47Å
C4	O15	doub	1.22Å	1.25Å
C17	C21	doub	1.37Å	1.49Å	Aromatic
C17	C18	sing	1.37Å	1.49Å	Aromatic
C21	S20	sing	1.76Å	1.74Å	Aromatic
C18	BR25	sing	1.89Å	1.97Å
C18	C19	doub	1.34Å	1.47Å	Aromatic
S20	C19	sing	1.71Å	1.72Å	Aromatic
C19	BR26	sing	1.89Å	1.99Å
O24	HO24	sing	0.97Å	0.95Å
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	112.1°	109.5°
N9	C8	C7	109.9°	109.5°
N9	C8	H8	107.7°	109.5°
C8	N9	HN91	109.5°	111.0°
C8	N9	HN92	109.5°	111.0°
O11	C10	C8	120.1°	119.9°
O11	C10	O12	121.4°	120.1°
C10	C8	C7	110.6°	109.5°
C8	C10	O12	118.5°	120.0°
C10	C8	H8	107.0°	109.4°
C8	C7	N5	110.3°	109.4°
C8	C7	H71	109.2°	109.5°
C8	C7	H72	109.0°	109.4°
C7	C8	H8	109.4°	109.4°
C10	O12	HO12	109.5°	117.0°
O23	C22	O24	123.0°	120.0°
O23	C22	C21	119.3°	120.0°
C13	C1	C2	118.9°	120.4°
C13	C1	C6	121.9°	120.5°
C1	C13	H131	109.5°	109.5°
C1	C13	H132	109.4°	109.4°
C1	C13	H133	109.5°	109.5°
O14	C2	C1	120.7°	120.3°
O14	C2	N3	120.7°	120.3°
C2	C1	C6	119.2°	119.1°
C1	C2	N3	118.6°	119.4°
C1	C6	N5	121.5°	119.7°
C1	C6	H6	119.3°	120.2°
C2	N3	C16	117.1°	119.9°
C2	N3	C4	119.7°	120.3°
C6	N5	C4	121.2°	120.6°
C6	N5	C7	120.3°	119.7°
N5	C6	H6	119.2°	120.1°
N3	C16	C17	109.7°	109.5°
C16	N3	C4	123.2°	119.9°
N3	C16	H161	109.4°	109.5°
N3	C16	H162	109.3°	109.5°
C16	C17	C21	125.5°	123.4°
C16	C17	C18	127.7°	123.4°
C17	C16	H161	109.4°	109.5°
C17	C16	H162	109.4°	109.5°
N3	C4	N5	119.8°	120.9°
N3	C4	O15	122.0°	119.5°
O24	C22	C21	117.7°	120.0°
C22	O24	HO24	109.5°	114.0°
C22	C21	C17	126.9°	125.4°
C22	C21	S20	120.3°	125.5°
C4	N5	C7	118.4°	119.7°
N5	C4	O15	118.3°	119.6°
N5	C7	H71	109.2°	109.5°
N5	C7	H72	109.0°	109.5°
C21	C17	C18	106.8°	113.3°
C17	C21	S20	112.8°	109.1°
C17	C18	BR25	123.1°	122.5°
C17	C18	C19	115.8°	115.1°
C21	S20	C19	95.7°	91.6°
BR25	C18	C19	121.1°	122.4°
C18	C19	S20	108.9°	110.9°
C18	C19	BR26	124.6°	124.6°
S20	C19	BR26	126.5°	124.5°
H161	C16	H162	109.6°	109.4°
H131	C13	H132	109.5°	109.5°
H131	C13	H133	109.4°	109.5°
H132	C13	H133	109.5°	109.4°
H71	C7	H72	110.2°	109.5°
HN91	N9	HN92	109.5°	111.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N9	C8	C10	O11	8.9°	20.0°
N9	C8	C10	C7	123.0°	120.1°
N9	C8	C10	H8	117.9°	120.0°
N9	C8	C7	H8	118.1°	120.1°
N9	C8	C10	O12	171.1°	160.0°
N9	C8	C7	N5	45.7°	55.0°
N9	C8	C7	H71	74.3°	175.0°
N9	C8	C7	H72	165.3°	65.0°
C8	N9	HN91	HN92	120.0°	124.0°
O11	C10	C8	O12	180.0°	179.9°
O11	C10	C8	C7	114.1°	100.1°
O11	C10	C8	H8	126.8°	140.0°
O11	C10	O12	HO12	0.0°	0.1°
C10	C8	C7	H8	117.6°	119.9°
C10	C8	C7	N5	170.0°	175.0°
C10	C8	C7	H71	50.0°	65.0°
C10	C8	C7	H72	70.4°	55.0°
C10	C8	N9	HN91	102.1°	64.0°
C10	C8	N9	HN92	137.9°	60.1°
C8	C10	O12	HO12	180.0°	180.0°
C7	C8	C10	O12	65.9°	80.0°
C8	C7	N5	C6	100.6°	90.0°
C8	C7	N5	C4	79.3°	89.8°
C8	C7	N5	H71	120.0°	120.0°
C8	C7	N5	H72	119.6°	119.9°
C8	C7	H71	H72	119.7°	120.0°
C7	C8	N9	HN91	21.3°	176.0°
C7	C8	N9	HN92	98.7°	59.9°
O12	C10	C8	H8	53.2°	39.9°
O23	C22	O24	C21	179.4°	179.8°
O23	C22	C21	C17	14.7°	5.1°
O23	C22	C21	S20	165.9°	175.2°
O23	C22	O24	HO24	0.0°	0.1°
C13	C1	C2	O14	0.2°	0.1°
C13	C1	C2	C6	179.8°	180.0°
C13	C1	C2	N3	179.6°	180.0°
C13	C1	C6	N5	179.8°	180.0°
C1	C13	H131	H132	120.0°	120.0°
C1	C13	H131	H133	120.0°	120.0°
C1	C13	H132	H133	120.0°	120.0°
C13	C1	C6	H6	0.2°	0.0°
O14	C2	C1	N3	179.8°	180.0°
O14	C2	C1	C6	179.6°	180.0°
O14	C2	N3	C16	0.2°	0.0°
O14	C2	N3	C4	179.2°	179.7°
C2	C1	C6	N5	0.0°	0.0°
C1	C2	N3	C16	180.0°	179.9°
C1	C2	N3	C4	1.0°	0.3°
C2	C1	C13	H131	93.4°	0.0°
C2	C1	C13	H132	26.6°	120.1°
C2	C1	C13	H133	146.6°	120.0°
C2	C1	C6	H6	180.0°	179.9°
C6	C1	C2	N3	0.7°	0.0°
C1	C6	N5	H6	180.0°	180.0°
C1	C6	N5	C4	0.2°	0.2°
C1	C6	N5	C7	179.7°	180.0°
C6	C1	C13	H131	86.8°	180.0°
C6	C1	C13	H132	153.1°	60.0°
C6	C1	C13	H133	33.1°	59.9°
C2	N3	C16	C4	179.0°	179.7°
C2	N3	C16	C17	127.5°	96.2°
C2	N3	C4	N5	0.7°	0.6°
C2	N3	C4	O15	179.8°	179.8°
C2	N3	C16	H161	112.5°	143.7°
C2	N3	C16	H162	7.5°	23.8°
C6	N5	C4	N3	0.1°	0.6°
C6	N5	C4	C7	179.9°	179.8°
C6	N5	C4	O15	179.6°	179.8°
C6	N5	C7	H71	19.4°	150.0°
C6	N5	C7	H72	139.7°	30.0°
N3	C16	C17	H161	120.0°	120.0°
N3	C16	C17	H162	119.9°	120.0°
C16	N3	C4	N5	179.7°	179.8°
C16	N3	C4	O15	0.8°	0.1°
N3	C16	C17	C21	138.9°	173.4°
N3	C16	C17	C18	41.2°	6.8°
N3	C16	H161	H162	119.9°	120.0°
C17	C16	N3	C4	53.6°	83.4°
C16	C17	C21	C22	0.5°	0.1°
C16	C17	C21	C18	179.9°	179.9°
C16	C17	C21	S20	179.9°	179.7°
C16	C17	C18	BR25	0.2°	0.1°
C16	C17	C18	C19	179.8°	179.6°
C17	C16	H161	H162	119.9°	120.0°
N3	C4	N5	O15	179.5°	179.7°
N3	C4	N5	C7	180.0°	179.7°
C4	N3	C16	H161	66.4°	36.6°
C4	N3	C16	H162	173.5°	156.6°
O24	C22	C21	C17	164.7°	174.7°
O24	C22	C21	S20	14.7°	5.0°
C22	C21	C17	S20	179.4°	179.7°
C22	C21	C17	C18	179.7°	179.8°
C22	C21	S20	C19	179.5°	180.0°
C21	C22	O24	HO24	179.3°	179.7°
C4	N5	C6	H6	179.7°	179.8°
C4	N5	C7	H71	160.7°	30.2°
C4	N5	C7	H72	40.4°	150.3°
C7	N5	C4	O15	0.5°	0.0°
C7	N5	C6	H6	0.4°	0.0°
N5	C7	H71	H72	119.6°	120.1°
N5	C7	C8	H8	72.4°	65.1°
C21	C17	C18	BR25	179.9°	179.8°
C21	C17	C18	C19	0.4°	0.5°
C17	C21	S20	C19	0.1°	0.3°
C21	C17	C16	H161	19.0°	53.3°
C21	C17	C16	H162	101.1°	66.6°
C18	C17	C21	S20	0.2°	0.5°
C17	C18	BR25	C19	179.5°	179.7°
C17	C18	C19	S20	0.3°	0.3°
C17	C18	C19	BR26	180.0°	179.7°
C18	C17	C16	H161	161.2°	126.8°
C18	C17	C16	H162	78.7°	113.2°
C21	S20	C19	C18	0.1°	0.0°
C21	S20	C19	BR26	179.8°	180.0°
BR25	C18	C19	S20	179.9°	180.0°
BR25	C18	C19	BR26	0.4°	0.0°
C18	C19	S20	BR26	179.7°	180.0°
H131	C13	H132	H133	120.0°	120.0°
H71	C7	C8	H8	167.6°	54.9°
H72	C7	C8	H8	47.2°	175.0°
H8	C8	N9	HN91	140.5°	56.0°
H8	C8	N9	HN92	20.5°	180.0°

Definition date:	2007-09-11
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2QS1