UBF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	S20	sing	1.71Å	1.74Å	Aromatic
C19	C18	doub	1.34Å	1.40Å	Aromatic
S20	C21	sing	1.76Å	1.71Å	Aromatic
C18	C17	sing	1.37Å	1.41Å	Aromatic
C17	C21	doub	1.37Å	1.48Å	Aromatic
C17	C16	sing	1.51Å	1.49Å
C21	C22	sing	1.46Å	1.48Å
C7	N5	sing	1.47Å	1.47Å
C7	C8	sing	1.53Å	1.54Å
C6	N5	sing	1.37Å	1.35Å
C6	C1	doub	1.35Å	1.39Å
N5	C4	sing	1.35Å	1.42Å
BR13	C1	sing	1.89Å	1.89Å
C1	C2	sing	1.42Å	1.48Å
C4	O15	doub	1.22Å	1.25Å
C4	N3	sing	1.35Å	1.41Å
C2	N3	sing	1.35Å	1.40Å
C2	O14	doub	1.22Å	1.25Å
N3	C16	sing	1.46Å	1.45Å
O12	C10	doub	1.21Å	1.25Å
O24	C22	doub	1.22Å	1.24Å
C22	O23	sing	1.35Å	1.25Å
C10	C8	sing	1.51Å	1.50Å
C10	O11	sing	1.34Å	1.25Å
C8	N9	sing	1.47Å	1.46Å
O23	HO23	sing	0.97Å	0.95Å
C19	H19	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
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
O11	HO11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S20	C19	C18	108.5°	111.0°
C19	S20	C21	95.6°	91.5°
S20	C19	H19	125.8°	124.5°
C19	C18	C17	116.0°	115.1°
C18	C19	H19	125.8°	124.5°
C19	C18	H18	122.0°	122.4°
S20	C21	C17	108.7°	109.1°
S20	C21	C22	122.1°	125.5°
C18	C17	C21	111.2°	113.3°
C18	C17	C16	127.7°	123.3°
C17	C18	H18	122.0°	122.5°
C21	C17	C16	121.0°	123.4°
C17	C21	C22	129.2°	125.5°
C17	C16	N3	111.6°	109.5°
C17	C16	H161	108.8°	109.5°
C17	C16	H162	108.3°	109.5°
C21	C22	O24	117.5°	120.0°
C21	C22	O23	120.2°	120.0°
N5	C7	C8	107.9°	109.5°
C7	N5	C6	119.5°	119.6°
C7	N5	C4	119.1°	119.7°
N5	C7	H71	110.0°	109.4°
N5	C7	H72	110.3°	109.5°
C7	C8	C10	110.5°	109.5°
C7	C8	N9	110.3°	109.5°
C8	C7	H71	110.0°	109.5°
C8	C7	H72	110.3°	109.5°
C7	C8	H8	108.7°	109.5°
N5	C6	C1	121.1°	119.6°
C6	N5	C4	121.4°	120.7°
N5	C6	H6	119.4°	120.2°
C6	C1	BR13	123.4°	120.4°
C6	C1	C2	119.4°	119.2°
C1	C6	H6	119.4°	120.2°
N5	C4	O15	120.2°	119.5°
N5	C4	N3	119.6°	120.9°
BR13	C1	C2	117.2°	120.4°
C1	C2	N3	118.3°	119.4°
C1	C2	O14	120.2°	120.4°
O15	C4	N3	120.2°	119.5°
C4	N3	C2	120.2°	120.2°
C4	N3	C16	122.2°	119.9°
N3	C2	O14	121.5°	120.3°
C2	N3	C16	117.6°	119.9°
N3	C16	H161	108.8°	109.4°
N3	C16	H162	108.3°	109.5°
O12	C10	C8	119.1°	120.0°
O12	C10	O11	122.0°	120.0°
O24	C22	O23	122.3°	120.0°
C22	O23	HO23	109.5°	117.0°
C8	C10	O11	118.9°	120.0°
C10	C8	N9	110.9°	109.5°
C10	C8	H8	108.0°	109.5°
C10	O11	HO11	109.5°	117.0°
N9	C8	H8	108.3°	109.5°
C8	N9	HN91	109.5°	111.0°
C8	N9	HN92	109.5°	111.0°
H161	C16	H162	111.1°	109.5°
H71	C7	H72	108.3°	109.4°
HN91	N9	HN92	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S20	C19	C18	H19	180.0°	180.0°
S20	C19	C18	C17	0.1°	0.3°
C19	S20	C21	C17	0.4°	0.3°
C19	S20	C21	C22	179.8°	180.0°
S20	C19	C18	H18	179.9°	180.0°
C18	C19	S20	C21	0.2°	0.0°
C19	C18	C17	H18	180.0°	179.7°
C19	C18	C17	C21	0.4°	0.5°
C19	C18	C17	C16	179.7°	180.0°
S20	C21	C17	C18	0.6°	0.5°
S20	C21	C17	C22	179.3°	179.7°
S20	C21	C17	C16	179.9°	179.9°
S20	C21	C22	O24	19.1°	175.0°
S20	C21	C22	O23	160.5°	5.0°
C21	S20	C19	H19	179.8°	180.0°
C18	C17	C21	C16	179.3°	179.4°
C18	C17	C21	C22	179.9°	179.8°
C18	C17	C16	N3	17.0°	3.0°
C17	C18	C19	H19	179.9°	179.7°
C18	C17	C16	H161	103.0°	122.9°
C18	C17	C16	H162	136.2°	117.1°
C21	C17	C16	N3	163.7°	177.6°
C17	C21	C22	O24	160.1°	5.3°
C17	C21	C22	O23	20.2°	174.7°
C21	C17	C18	H18	179.5°	179.8°
C21	C17	C16	H161	76.3°	57.7°
C21	C17	C16	H162	44.6°	62.3°
C16	C17	C21	C22	0.8°	0.4°
C17	C16	N3	C4	72.5°	89.1°
C17	C16	N3	C2	108.5°	91.2°
C17	C16	N3	H161	120.0°	120.0°
C17	C16	N3	H162	119.1°	120.1°
C16	C17	C18	H18	0.3°	0.3°
C17	C16	H161	H162	119.1°	120.0°
C21	C22	O24	O23	179.6°	180.0°
C21	C22	O23	HO23	179.6°	180.0°
N5	C7	C8	H71	120.0°	119.9°
N5	C7	C8	H72	120.6°	120.1°
C7	N5	C6	C4	179.4°	179.7°
C7	N5	C6	C1	178.9°	180.0°
C7	N5	C4	O15	0.8°	0.3°
C7	N5	C4	N3	179.0°	179.7°
N5	C7	C8	C10	171.7°	175.0°
N5	C7	C8	N9	48.6°	55.1°
C7	N5	C6	H6	1.1°	0.4°
N5	C7	H71	H72	120.6°	120.0°
N5	C7	C8	H8	70.0°	65.0°
C8	C7	N5	C6	104.2°	90.0°
C8	C7	N5	C4	75.2°	89.7°
C7	C8	C10	O12	58.3°	100.0°
C7	C8	C10	N9	122.7°	120.0°
C7	C8	C10	H8	118.8°	120.0°
C7	C8	C10	O11	120.9°	80.0°
C7	C8	N9	H8	118.8°	120.0°
C8	C7	H71	H72	120.7°	120.0°
C7	C8	N9	HN91	24.9°	60.0°
C7	C8	N9	HN92	95.2°	64.0°
N5	C6	C1	H6	180.0°	179.6°
N5	C6	C1	BR13	179.8°	179.7°
N5	C6	C1	C2	0.3°	0.3°
C6	N5	C4	O15	179.8°	179.9°
C6	N5	C4	N3	0.4°	0.0°
C6	N5	C7	H71	135.9°	150.1°
C6	N5	C7	H72	16.5°	30.1°
C1	C6	N5	C4	0.5°	0.3°
C6	C1	BR13	C2	179.9°	179.9°
C6	C1	C2	N3	0.1°	0.0°
C6	C1	C2	O14	179.8°	180.0°
N5	C4	O15	N3	179.8°	180.0°
N5	C4	N3	C2	0.2°	0.3°
N5	C4	N3	C16	178.8°	180.0°
C4	N5	C6	H6	179.6°	180.0°
C4	N5	C7	H71	44.8°	30.3°
C4	N5	C7	H72	164.1°	150.3°
BR13	C1	C2	N3	180.0°	180.0°
BR13	C1	C2	O14	0.3°	0.1°
BR13	C1	C6	H6	0.2°	0.1°
C1	C2	N3	C4	0.1°	0.3°
C1	C2	N3	O14	179.7°	180.0°
C1	C2	N3	C16	178.9°	180.0°
C2	C1	C6	H6	179.7°	179.9°
O15	C4	N3	C2	180.0°	179.8°
O15	C4	N3	C16	1.1°	0.1°
C4	N3	C2	C16	179.0°	179.7°
C4	N3	C2	O14	179.8°	179.7°
C4	N3	C16	H161	167.5°	30.9°
C4	N3	C16	H162	46.6°	150.9°
C2	N3	C16	H161	11.5°	148.8°
C2	N3	C16	H162	132.4°	28.8°
O14	C2	N3	C16	0.8°	0.0°
N3	C16	H161	H162	119.1°	120.0°
O12	C10	C8	O11	179.3°	180.0°
O12	C10	C8	N9	179.0°	20.0°
O12	C10	C8	H8	60.5°	140.0°
O12	C10	O11	HO11	0.0°	0.0°
O24	C22	O23	HO23	0.0°	0.0°
C10	C8	N9	H8	118.4°	120.0°
C10	C8	C7	H71	68.4°	65.0°
C10	C8	C7	H72	51.0°	55.0°
C10	C8	N9	HN91	97.9°	60.0°
C10	C8	N9	HN92	142.0°	176.0°
C8	C10	O11	HO11	179.2°	179.9°
O11	C10	C8	N9	1.7°	160.0°
O11	C10	C8	H8	120.2°	40.0°
N9	C8	C7	H71	168.6°	175.0°
N9	C8	C7	H72	72.0°	65.0°
C8	N9	HN91	HN92	120.0°	123.9°
H19	C19	C18	H18	0.1°	0.1°
H71	C7	C8	H8	50.0°	54.9°
H72	C7	C8	H8	169.4°	174.9°
H8	C8	N9	HN91	143.7°	180.0°
H8	C8	N9	HN92	23.7°	56.0°

Definition date:	2007-09-11
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2QS2