MI5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C05	C01	sing	1.40Å	1.42Å	Aromatic
C01	C02	doub	1.40Å	1.35Å	Aromatic
C01	C12	sing	1.48Å	1.46Å	Aromatic
N03	C02	sing	1.37Å	1.38Å	Aromatic
C02	N06	sing	1.34Å	1.38Å	Aromatic
N04	N03	sing	1.40Å	1.39Å	Aromatic
N03	C09	sing	1.37Å	1.41Å	Aromatic
N04	C05	doub	1.31Å	1.31Å	Aromatic
C05	H05	sing	1.08Å	1.08Å
N06	C07	doub	1.32Å	1.29Å	Aromatic
C08	C07	sing	1.40Å	1.47Å	Aromatic
C07	C11	sing	1.51Å	1.53Å
C09	C08	doub	1.37Å	1.34Å	Aromatic
C08	H08	sing	1.08Å	1.08Å
N10	C09	sing	1.38Å	1.35Å
C23	N10	sing	1.39Å	1.35Å
N10	HN10	sing	0.97Å	1.00Å
C17	C11	sing	1.53Å	1.50Å
C11	C13	sing	1.53Å	1.56Å
C11	H11	sing	1.09Å	1.10Å
C12	C18	sing	1.41Å	1.39Å	Aromatic
C12	C21	doub	1.36Å	1.38Å	Aromatic
C13	N14	sing	1.47Å	1.49Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C15	N14	sing	1.47Å	1.45Å
N14	HN14	sing	1.01Å	1.00Å
C16	C15	sing	1.53Å	1.54Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C17	C16	sing	1.53Å	1.56Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C18	N19	doub	1.31Å	1.32Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
N19	N20	sing	1.40Å	1.35Å	Aromatic
C21	N20	sing	1.35Å	1.37Å	Aromatic
N20	C22	sing	1.47Å	1.49Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C22	H22B	sing	1.09Å	1.10Å
C27	C23	doub	1.36Å	1.39Å	Aromatic
C23	S24	sing	1.72Å	1.70Å	Aromatic
N25	S24	sing	1.70Å	1.66Å	Aromatic
C26	N25	doub	1.30Å	1.34Å	Aromatic
C28	C26	sing	1.51Å	1.48Å
C26	C27	sing	1.38Å	1.42Å	Aromatic
C27	H27	sing	1.08Å	1.08Å
C28	H28	sing	1.09Å	1.10Å
C28	H28A	sing	1.09Å	1.10Å
C28	H28B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C05	C01	C02	104.5°	107.3°
C05	C01	C12	128.3°	126.3°
C01	C05	N04	113.6°	108.8°
C01	C05	H05	123.2°	125.6°
C02	C01	C12	126.8°	126.3°
C01	C02	N03	107.4°	106.7°
C01	C02	N06	131.0°	132.6°
C01	C12	C18	127.2°	126.2°
C01	C12	C21	128.2°	126.2°
N03	C02	N06	121.6°	120.6°
C02	N03	N04	111.3°	107.9°
C02	N03	C09	121.5°	119.6°
C02	N06	C07	115.9°	121.0°
N04	N03	C09	127.1°	132.4°
N03	N04	C05	103.1°	109.2°
N03	C09	C08	117.7°	119.0°
N03	C09	N10	116.3°	120.5°
N04	C05	H05	123.2°	125.6°
N06	C07	C08	126.1°	120.4°
N06	C07	C11	117.3°	119.8°
C08	C07	C11	116.4°	119.8°
C07	C08	C09	117.0°	119.3°
C07	C08	H08	121.5°	120.3°
C07	C11	C17	114.7°	109.5°
C07	C11	C13	107.5°	109.5°
C07	C11	H11	107.0°	109.5°
C09	C08	H08	121.5°	120.4°
C08	C09	N10	125.9°	120.5°
C09	N10	C23	130.2°	120.0°
C09	N10	HN10	114.9°	120.0°
C23	N10	HN10	114.9°	120.0°
N10	C23	C27	126.2°	127.3°
N10	C23	S24	125.9°	127.3°
C17	C11	C13	108.7°	109.3°
C17	C11	H11	105.8°	109.5°
C11	C17	C16	109.8°	109.2°
C11	C17	H17	109.4°	109.5°
C11	C17	H17A	109.4°	109.6°
C13	C11	H11	113.2°	109.5°
C11	C13	N14	111.6°	109.5°
C11	C13	H13	108.7°	109.5°
C11	C13	H13A	108.8°	109.4°
C18	C12	C21	104.3°	107.6°
C12	C18	N19	113.3°	108.2°
C12	C18	H18	123.3°	126.0°
C12	C21	N20	105.9°	107.6°
C12	C21	H21	127.0°	126.2°
N14	C13	H13	108.8°	109.5°
N14	C13	H13A	108.8°	109.4°
C13	N14	C15	108.4°	111.2°
C13	N14	HN14	109.8°	111.0°
H13	C13	H13A	110.2°	109.4°
C15	N14	HN14	109.8°	111.0°
N14	C15	C16	108.8°	109.5°
N14	C15	H15	109.7°	109.4°
N14	C15	H15A	109.7°	109.5°
C16	C15	H15	109.7°	109.5°
C16	C15	H15A	109.7°	109.4°
C15	C16	C17	110.5°	109.3°
C15	C16	H16	109.1°	109.5°
C15	C16	H16A	109.1°	109.5°
H15	C15	H15A	109.2°	109.5°
C17	C16	H16	109.2°	109.5°
C17	C16	H16A	109.1°	109.5°
C16	C17	H17	109.3°	109.5°
C16	C17	H17A	109.3°	109.5°
H16	C16	H16A	109.8°	109.4°
H17	C17	H17A	109.6°	109.5°
N19	C18	H18	123.3°	125.9°
C18	N19	N20	103.7°	108.5°
N19	N20	C21	112.6°	108.2°
N19	N20	C22	119.7°	125.9°
C21	N20	C22	127.7°	125.9°
N20	C21	H21	127.1°	126.2°
N20	C22	H22	109.5°	109.5°
N20	C22	H22A	109.5°	109.4°
N20	C22	H22B	109.5°	109.5°
H22	C22	H22A	109.4°	109.5°
H22	C22	H22B	109.5°	109.5°
H22A	C22	H22B	109.5°	109.5°
C27	C23	S24	107.9°	105.4°
C23	C27	C26	111.2°	114.6°
C23	C27	H27	124.4°	122.7°
C23	S24	N25	96.7°	95.8°
S24	N25	C26	108.2°	107.2°
N25	C26	C28	118.8°	121.5°
N25	C26	C27	116.0°	117.0°
C28	C26	C27	125.2°	121.5°
C26	C28	H28	109.5°	109.5°
C26	C28	H28A	109.5°	109.5°
C26	C28	H28B	109.5°	109.4°
C26	C27	H27	124.4°	122.7°
H28	C28	H28A	109.5°	109.5°
H28	C28	H28B	109.4°	109.5°
H28A	C28	H28B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C05	C01	C02	C12	173.2°	179.8°
C05	C01	C02	N03	1.7°	0.3°
C05	C01	C02	N06	179.5°	179.8°
C01	C05	N04	N03	0.1°	0.4°
C01	C05	N04	H05	180.0°	179.6°
C05	C01	C12	C18	14.6°	129.8°
C05	C01	C12	C21	172.1°	50.5°
C01	C02	N03	N06	178.9°	180.0°
C01	C02	N03	N04	2.0°	0.0°
C01	C02	N03	C09	178.9°	180.0°
C02	C01	C05	N04	1.1°	0.4°
C02	C01	C05	H05	178.9°	180.0°
C01	C02	N06	C07	179.3°	180.0°
C02	C01	C12	C18	157.1°	50.0°
C02	C01	C12	C21	16.2°	129.7°
C12	C01	C02	N03	175.0°	180.0°
C12	C01	C02	N06	6.2°	0.0°
C12	C01	C05	N04	174.1°	179.8°
C12	C01	C05	H05	5.8°	0.2°
C01	C12	C18	C21	174.6°	179.7°
C01	C12	C18	N19	177.8°	179.9°
C01	C12	C18	H18	2.2°	0.1°
C01	C12	C21	N20	177.2°	179.8°
C01	C12	C21	H21	2.8°	0.0°
C02	N03	N04	C09	179.1°	180.0°
C02	N03	N04	C05	1.2°	0.3°
N03	C02	N06	C07	0.7°	0.1°
C02	N03	C09	C08	2.6°	0.0°
C02	N03	C09	N10	179.5°	180.0°
N06	C02	N03	N04	179.1°	180.0°
N06	C02	N03	C09	0.0°	0.0°
C02	N06	C07	C08	1.1°	0.1°
C02	N06	C07	C11	176.4°	180.0°
N03	N04	C05	H05	179.9°	180.0°
N04	N03	C09	C08	176.4°	180.0°
N04	N03	C09	N10	0.5°	0.1°
C09	N03	N04	C05	179.7°	179.8°
N03	C09	C08	C07	4.1°	0.0°
N03	C09	C08	N10	176.6°	179.9°
N03	C09	C08	H08	175.9°	180.0°
N03	C09	N10	C23	164.8°	57.5°
N03	C09	N10	HN10	15.2°	122.5°
N06	C07	C08	C11	175.3°	179.9°
N06	C07	C08	C09	3.7°	0.0°
N06	C07	C08	H08	176.3°	179.9°
N06	C07	C11	C17	69.1°	4.9°
N06	C07	C11	C13	52.0°	115.0°
N06	C07	C11	H11	173.9°	125.0°
C07	C08	C09	H08	180.0°	180.0°
C07	C08	C09	N10	179.3°	180.0°
C08	C07	C11	C17	115.2°	175.2°
C08	C07	C11	C13	123.8°	64.9°
C08	C07	C11	H11	1.9°	55.1°
C11	C07	C08	C09	179.0°	179.9°
C11	C07	C08	H08	1.0°	0.0°
C07	C11	C17	C13	120.4°	120.0°
C07	C11	C17	H11	117.7°	120.1°
C07	C11	C13	H11	118.0°	120.0°
C07	C11	C13	N14	176.9°	179.1°
C07	C11	C13	H13	57.0°	60.8°
C07	C11	C13	H13A	63.1°	59.2°
C07	C11	C17	C16	173.6°	177.6°
C07	C11	C17	H17	53.6°	57.7°
C07	C11	C17	H17A	66.4°	62.5°
C08	C09	N10	C23	18.6°	122.6°
C08	C09	N10	HN10	161.4°	57.4°
H08	C08	C09	N10	0.6°	0.1°
C09	N10	C23	HN10	180.0°	180.0°
C09	N10	C23	C27	178.8°	173.8°
C09	N10	C23	S24	0.9°	6.5°
N10	C23	C27	S24	179.8°	179.8°
N10	C23	S24	N25	179.7°	180.0°
N10	C23	C27	C26	179.6°	179.8°
N10	C23	C27	H27	0.4°	0.3°
HN10	N10	C23	C27	1.2°	6.2°
HN10	N10	C23	S24	179.1°	173.5°
C17	C11	C13	H11	117.3°	120.0°
C17	C11	C13	N14	58.3°	59.1°
C17	C11	C13	H13	178.3°	179.2°
C17	C11	C13	H13A	61.7°	60.8°
C11	C17	C16	C15	56.2°	57.7°
C11	C17	C16	H17	120.0°	119.9°
C11	C17	C16	H17A	120.0°	120.0°
C11	C17	C16	H16	63.8°	62.3°
C11	C17	C16	H16A	176.2°	177.6°
C11	C17	H17	H17A	119.9°	120.2°
C11	C13	N14	H13	120.0°	120.1°
C11	C13	N14	H13A	120.0°	119.9°
C11	C13	H13	H13A	119.1°	119.9°
C11	C13	N14	C15	63.7°	61.7°
C11	C13	N14	HN14	56.3°	62.4°
C13	C11	C17	C16	53.2°	57.6°
C13	C11	C17	H17	66.8°	62.3°
C13	C11	C17	H17A	173.2°	177.5°
H11	C11	C13	N14	59.0°	60.9°
H11	C11	C13	H13	61.0°	59.3°
H11	C11	C13	H13A	179.0°	179.2°
H11	C11	C17	C16	68.7°	62.3°
H11	C11	C17	H17	171.3°	177.8°
H11	C11	C17	H17A	51.3°	57.6°
C12	C18	N19	H18	180.0°	179.9°
C12	C18	N19	N20	2.3°	0.1°
C18	C12	C21	N20	2.7°	0.4°
C18	C12	C21	H21	177.3°	179.7°
C21	C12	C18	N19	3.2°	0.3°
C21	C12	C18	H18	176.7°	179.8°
C12	C21	N20	N19	1.6°	0.4°
C12	C21	N20	H21	180.0°	179.9°
C12	C21	N20	C22	178.5°	179.9°
N14	C13	H13	H13A	119.1°	120.0°
C13	N14	C15	HN14	120.0°	124.1°
C13	N14	C15	C16	63.9°	61.7°
C13	N14	C15	H15	176.0°	178.2°
C13	N14	C15	H15A	56.1°	58.3°
H13	C13	N14	C15	176.3°	178.2°
H13	C13	N14	HN14	63.7°	57.7°
H13A	C13	N14	C15	56.3°	58.2°
H13A	C13	N14	HN14	176.3°	177.6°
N14	C15	C16	H15	120.0°	120.0°
N14	C15	C16	H15A	120.0°	120.0°
N14	C15	H15	H15A	120.3°	120.0°
N14	C15	C16	C17	61.1°	59.2°
N14	C15	C16	H16	58.9°	60.8°
N14	C15	C16	H16A	178.9°	179.2°
HN14	N14	C15	C16	56.1°	62.4°
HN14	N14	C15	H15	64.0°	57.6°
HN14	N14	C15	H15A	176.1°	177.6°
C16	C15	H15	H15A	120.3°	120.0°
C15	C16	C17	H16	120.0°	120.0°
C15	C16	C17	H16A	120.0°	120.0°
C15	C16	H16	H16A	119.6°	120.0°
C15	C16	C17	H17	63.9°	62.2°
C15	C16	C17	H17A	176.2°	177.6°
H15	C15	C16	C17	178.9°	179.2°
H15	C15	C16	H16	61.1°	59.2°
H15	C15	C16	H16A	58.9°	60.8°
H15A	C15	C16	C17	58.9°	60.8°
H15A	C15	C16	H16	179.0°	179.2°
H15A	C15	C16	H16A	61.1°	59.2°
C17	C16	H16	H16A	119.6°	120.1°
C16	C17	H17	H17A	119.8°	120.1°
H16	C16	C17	H17	176.1°	177.8°
H16	C16	C17	H17A	56.2°	57.6°
H16A	C16	C17	H17	56.2°	57.7°
H16A	C16	C17	H17A	63.8°	62.4°
C18	N19	N20	C21	0.4°	0.2°
C18	N19	N20	C22	179.5°	179.9°
H18	C18	N19	N20	177.7°	179.9°
N19	N20	C21	C22	179.9°	179.7°
N19	N20	C21	H21	178.5°	179.7°
N19	N20	C22	H22	0.0°	90.0°
N19	N20	C22	H22A	120.0°	150.0°
N19	N20	C22	H22B	120.0°	30.0°
C21	N20	C22	H22	179.9°	89.6°
C21	N20	C22	H22A	60.1°	30.4°
C21	N20	C22	H22B	59.9°	150.3°
C22	N20	C21	H21	1.5°	0.0°
N20	C22	H22	H22A	120.0°	120.0°
N20	C22	H22	H22B	120.0°	120.0°
N20	C22	H22A	H22B	120.0°	120.0°
H22	C22	H22A	H22B	120.0°	120.1°
C27	C23	S24	N25	0.5°	0.2°
C23	C27	C26	N25	0.4°	0.6°
C23	C27	C26	C28	179.7°	179.8°
C23	C27	C26	H27	180.0°	179.5°
C23	S24	N25	C26	0.2°	0.1°
S24	C23	C27	C26	0.6°	0.5°
S24	C23	C27	H27	179.4°	179.9°
S24	N25	C26	C28	179.9°	180.0°
S24	N25	C26	C27	0.1°	0.3°
N25	C26	C28	C27	179.8°	179.7°
N25	C26	C27	H27	179.6°	180.0°
N25	C26	C28	H28	0.0°	90.0°
N25	C26	C28	H28A	120.0°	150.0°
N25	C26	C28	H28B	120.0°	30.0°
C28	C26	C27	H27	0.3°	0.3°
C26	C28	H28	H28A	120.0°	120.0°
C26	C28	H28	H28B	120.0°	120.0°
C26	C28	H28A	H28B	120.0°	120.0°
C27	C26	C28	H28	179.8°	89.7°
C27	C26	C28	H28A	60.2°	30.3°
C27	C26	C28	H28B	59.8°	150.3°
H28	C28	H28A	H28B	120.0°	120.0°

Definition date:	2010-09-13
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3OT8