CIA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C2	doub	1.38Å	1.45Å	Aromatic
C3	C4	sing	1.38Å	1.43Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C2	C1	sing	1.37Å	1.44Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C1	C6	doub	1.40Å	1.48Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C6	C7	sing	1.45Å	1.42Å	Aromatic
C6	C5	sing	1.42Å	1.48Å	Aromatic
C7	C8	doub	1.35Å	1.44Å	Aromatic
C7	C10	sing	1.51Å	1.57Å
C8	N9	sing	1.37Å	1.43Å	Aromatic
C8	C13	sing	1.51Å	1.60Å
N9	C5	sing	1.36Å	1.38Å	Aromatic
N9	HN9	sing	0.97Å	1.02Å
C5	C4	doub	1.39Å	1.47Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C13	N12	sing	1.48Å	1.58Å
C13	C22	sing	1.51Å	1.63Å
C13	H13	sing	1.09Å	1.12Å
N12	C17	sing	1.34Å	1.42Å
N12	C11	sing	1.46Å	1.57Å
C17	O20	doub	1.21Å	1.25Å
C17	C16	sing	1.49Å	1.54Å
C16	N15	sing	1.45Å	1.51Å
C16	H161	sing	1.09Å	1.12Å
C16	H162	sing	1.09Å	1.11Å
N15	C31	sing	1.33Å	1.42Å
N15	C18	sing	1.47Å	1.48Å
C31	O32	doub	1.21Å	1.27Å
C31	C11	sing	1.49Å	1.61Å
C11	C10	sing	1.54Å	1.57Å
C11	H11	sing	1.09Å	1.12Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.12Å
C18	H181	sing	1.09Å	1.12Å
C18	H182	sing	1.09Å	1.11Å
C18	H183	sing	1.09Å	1.12Å
C22	C27	doub	1.38Å	1.45Å	Aromatic
C22	C23	sing	1.38Å	1.49Å	Aromatic
C27	C26	sing	1.38Å	1.44Å	Aromatic
C27	H27	sing	1.08Å	1.10Å
C26	C25	doub	1.39Å	1.48Å	Aromatic
C26	H26	sing	1.08Å	1.10Å
C25	O30	sing	1.36Å	1.36Å
C25	C24	sing	1.39Å	1.42Å	Aromatic
O30	C29	sing	1.44Å	1.46Å
C29	O28	sing	1.44Å	1.46Å
C29	H291	sing	1.09Å	1.12Å
C29	H292	sing	1.09Å	1.11Å
O28	C24	sing	1.36Å	1.35Å
C24	C23	doub	1.39Å	1.41Å	Aromatic
C23	H23	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C3	C4	120.6°	122.3°
C2	C3	H3	120.3°	118.9°
C3	C2	C1	121.7°	122.1°
C3	C2	H2	119.4°	119.0°
C4	C3	H3	119.1°	118.9°
C3	C4	C5	119.4°	116.9°
C3	C4	H4	118.9°	121.5°
C1	C2	H2	118.9°	119.0°
C2	C1	C6	118.9°	116.9°
C2	C1	H1	119.4°	121.6°
C6	C1	H1	121.7°	121.6°
C1	C6	C7	133.7°	132.7°
C1	C6	C5	119.1°	121.3°
C7	C6	C5	107.1°	106.0°
C6	C7	C8	104.9°	107.0°
C6	C7	C10	134.9°	128.2°
C6	C5	N9	110.6°	107.3°
C6	C5	C4	120.2°	120.5°
C8	C7	C10	120.3°	124.8°
C7	C8	N9	112.4°	109.9°
C7	C8	C13	121.9°	123.5°
C7	C10	C11	110.5°	108.9°
C7	C10	H101	111.8°	109.6°
C7	C10	H102	111.8°	109.6°
N9	C8	C13	125.7°	126.6°
C8	N9	C5	104.9°	109.8°
C8	N9	HN9	128.8°	125.1°
C8	C13	N12	113.8°	107.3°
C8	C13	C22	104.7°	109.9°
C8	C13	H13	111.8°	109.9°
C5	N9	HN9	126.2°	125.1°
N9	C5	C4	129.1°	132.1°
C5	C4	H4	121.7°	121.5°
N12	C13	C22	114.8°	110.0°
N12	C13	H13	101.1°	109.9°
C13	N12	C17	120.6°	118.9°
C13	N12	C11	118.6°	117.9°
C22	C13	H13	110.8°	109.9°
C13	C22	C27	119.8°	119.9°
C13	C22	C23	122.2°	120.0°
C17	N12	C11	120.7°	123.2°
N12	C17	O20	125.6°	117.8°
N12	C17	C16	119.8°	124.4°
N12	C11	C31	114.4°	112.1°
N12	C11	C10	114.0°	109.2°
N12	C11	H11	102.1°	108.8°
O20	C17	C16	114.6°	117.8°
C17	C16	N15	117.1°	112.1°
C17	C16	H161	109.4°	109.0°
C17	C16	H162	109.4°	109.0°
N15	C16	H161	109.5°	108.9°
N15	C16	H162	109.4°	108.9°
C16	N15	C31	122.6°	123.8°
C16	N15	C18	115.0°	118.1°
H161	C16	H162	100.7°	108.9°
C31	N15	C18	122.4°	118.1°
N15	C31	O32	122.1°	117.9°
N15	C31	C11	117.7°	124.2°
N15	C18	H181	110.2°	109.4°
N15	C18	H182	115.0°	109.5°
N15	C18	H183	110.2°	109.4°
O32	C31	C11	120.2°	117.9°
C31	C11	C10	108.2°	109.8°
C31	C11	H11	108.6°	108.1°
C10	C11	H11	109.2°	108.8°
C11	C10	H101	111.8°	109.6°
C11	C10	H102	111.8°	109.6°
H101	C10	H102	98.6°	109.6°
H181	C18	H182	110.2°	109.6°
H181	C18	H183	100.0°	109.5°
H182	C18	H183	110.2°	109.5°
C27	C22	C23	117.9°	120.1°
C22	C27	C26	120.7°	120.2°
C22	C27	H27	120.1°	119.9°
C22	C23	C24	121.2°	120.1°
C22	C23	H23	122.1°	119.9°
C26	C27	H27	119.2°	119.9°
C27	C26	C25	119.4°	120.1°
C27	C26	H26	118.9°	120.0°
C25	C26	H26	121.7°	119.9°
C26	C25	O30	128.7°	131.6°
C26	C25	C24	120.2°	119.8°
O30	C25	C24	111.0°	108.6°
C25	O30	C29	103.2°	105.5°
C25	C24	O28	111.5°	108.7°
C25	C24	C23	120.6°	119.8°
O30	C29	O28	110.9°	103.7°
O30	C29	H291	111.7°	110.6°
O30	C29	H292	111.7°	110.6°
O28	C29	H291	111.7°	110.6°
O28	C29	H292	111.7°	110.5°
C29	O28	C24	103.3°	105.4°
H291	C29	H292	98.7°	110.6°
O28	C24	C23	127.8°	131.5°
C24	C23	H23	116.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C3	C4	H3	180.0°	180.0°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C6	0.1°	0.0°
C3	C2	C1	H1	179.9°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C2	C3	C4	H4	179.9°	180.0°
C4	C3	C2	C1	0.2°	0.1°
C4	C3	C2	H2	179.8°	179.9°
C3	C4	C5	C6	0.1°	0.1°
C3	C4	C5	N9	179.9°	179.9°
C3	C4	C5	H4	180.0°	180.0°
H3	C3	C2	C1	179.8°	180.0°
H3	C3	C2	H2	0.2°	0.0°
H3	C3	C4	C5	179.9°	180.0°
H3	C3	C4	H4	0.1°	0.0°
C2	C1	C6	H1	180.0°	179.9°
C2	C1	C6	C7	180.0°	179.8°
C2	C1	C6	C5	0.1°	0.1°
H2	C2	C1	C6	179.9°	180.0°
H2	C2	C1	H1	0.1°	0.1°
C1	C6	C7	C5	179.9°	180.0°
C1	C6	C7	C8	179.7°	179.9°
C1	C6	C7	C10	0.1°	0.3°
C1	C6	C5	N9	179.8°	179.9°
C1	C6	C5	C4	0.2°	0.2°
H1	C1	C6	C7	0.0°	0.1°
H1	C1	C6	C5	179.9°	179.9°
C6	C7	C8	C10	179.9°	179.8°
C6	C7	C8	N9	0.1°	0.1°
C6	C7	C8	C13	179.5°	179.7°
C7	C6	C5	N9	0.1°	0.2°
C7	C6	C5	C4	179.9°	179.8°
C6	C7	C10	C11	143.5°	163.0°
C6	C7	C10	H101	18.2°	43.2°
C6	C7	C10	H102	91.3°	77.2°
C5	C6	C7	C8	0.1°	0.2°
C5	C6	C7	C10	180.0°	179.7°
C6	C5	N9	C8	0.0°	0.1°
C6	C5	N9	C4	180.0°	180.0°
C6	C5	N9	HN9	180.0°	179.8°
C6	C5	C4	H4	179.9°	179.9°
C7	C8	N9	C13	179.6°	179.8°
C7	C8	N9	C5	0.1°	0.0°
C7	C8	N9	HN9	179.9°	180.0°
C7	C8	C13	N12	19.4°	12.0°
C7	C8	C13	C22	106.8°	131.6°
C7	C8	C13	H13	133.2°	107.4°
C8	C7	C10	C11	36.4°	17.2°
C8	C7	C10	H101	161.7°	137.0°
C8	C7	C10	H102	88.9°	102.6°
C10	C7	C8	N9	180.0°	179.7°
C10	C7	C8	C13	0.4°	0.4°
C7	C10	C11	N12	52.1°	45.1°
C7	C10	C11	C31	179.4°	168.3°
C7	C10	C11	H101	125.3°	119.8°
C7	C10	C11	H102	125.3°	119.8°
C7	C10	C11	H11	61.3°	73.5°
C7	C10	H101	H102	117.7°	120.3°
C8	N9	C5	HN9	180.0°	180.0°
C8	N9	C5	C4	180.0°	179.9°
N9	C8	C13	N12	160.2°	168.1°
N9	C8	C13	C22	73.7°	48.6°
N9	C8	C13	H13	46.4°	72.4°
C13	C8	N9	C5	179.5°	179.8°
C13	C8	N9	HN9	0.5°	0.1°
C8	C13	N12	C22	120.7°	119.5°
C8	C13	N12	H13	120.0°	119.4°
C8	C13	C22	H13	120.7°	121.0°
C8	C13	N12	C17	177.5°	134.9°
C8	C13	N12	C11	1.7°	45.4°
C8	C13	C22	C27	134.7°	129.1°
C8	C13	C22	C23	44.9°	50.6°
N9	C5	C4	H4	0.1°	0.1°
HN9	N9	C5	C4	0.0°	0.2°
N12	C13	C22	H13	113.7°	121.1°
C13	N12	C17	C11	179.1°	179.8°
C13	N12	C17	O20	0.5°	3.8°
C13	N12	C17	C16	178.5°	176.1°
C13	N12	C11	C31	159.4°	173.2°
C13	N12	C11	C10	34.1°	64.9°
C13	N12	C11	H11	83.5°	53.8°
N12	C13	C22	C27	99.8°	113.0°
N12	C13	C22	C23	80.6°	67.3°
C22	C13	N12	C17	61.9°	15.4°
C22	C13	N12	C11	119.0°	164.8°
C13	C22	C27	C23	179.7°	179.7°
C13	C22	C27	C26	179.7°	180.0°
C13	C22	C27	H27	0.3°	0.1°
C13	C22	C23	C24	179.7°	179.7°
C13	C22	C23	H23	0.3°	0.1°
H13	C13	N12	C17	57.4°	105.7°
H13	C13	N12	C11	121.7°	74.1°
H13	C13	C22	C27	14.0°	8.1°
H13	C13	C22	C23	165.7°	171.6°
N12	C17	O20	C16	179.0°	179.9°
N12	C17	C16	N15	22.4°	1.2°
N12	C17	C16	H161	147.7°	119.5°
N12	C17	C16	H162	102.8°	121.8°
C17	N12	C11	C31	21.5°	6.5°
C17	N12	C11	C10	146.8°	115.3°
C17	N12	C11	H11	95.7°	126.0°
C11	N12	C17	O20	179.6°	176.4°
C11	N12	C17	C16	0.6°	3.7°
N12	C11	C31	N15	22.6°	5.1°
N12	C11	C31	O32	158.5°	175.2°
N12	C11	C31	C10	128.2°	121.5°
N12	C11	C31	H11	113.4°	119.9°
N12	C11	C10	H11	113.4°	118.7°
N12	C11	C10	H101	177.4°	165.0°
N12	C11	C10	H102	73.2°	74.7°
O20	C17	C16	N15	158.5°	178.7°
O20	C17	C16	H161	33.2°	60.6°
O20	C17	C16	H162	76.3°	58.1°
C17	C16	N15	H161	125.3°	120.7°
C17	C16	N15	H162	125.2°	120.7°
C17	C16	H161	H162	115.2°	118.8°
C17	C16	N15	C31	21.2°	2.6°
C17	C16	N15	C18	159.0°	177.2°
N15	C16	H161	H162	115.2°	118.7°
C16	N15	C31	C18	179.8°	179.8°
C16	N15	C31	O32	179.4°	179.6°
C16	N15	C31	C11	1.7°	0.7°
C16	N15	C18	H181	54.7°	0.1°
C16	N15	C18	H182	180.0°	120.0°
C16	N15	C18	H183	54.7°	120.0°
H161	C16	N15	C31	146.5°	118.0°
H161	C16	N15	C18	33.7°	62.1°
H162	C16	N15	C31	104.0°	123.3°
H162	C16	N15	C18	75.8°	56.5°
N15	C31	O32	C11	178.9°	179.7°
N15	C31	C11	C10	150.8°	116.4°
N15	C31	C11	H11	90.8°	125.1°
C31	N15	C18	H181	125.5°	179.8°
C31	N15	C18	H182	0.2°	60.2°
C31	N15	C18	H183	125.1°	59.8°
C18	N15	C31	O32	0.8°	0.2°
C18	N15	C31	C11	178.1°	179.5°
N15	C18	H181	H182	128.0°	120.0°
N15	C18	H181	H183	116.0°	119.9°
N15	C18	H182	H183	125.3°	119.9°
O32	C31	C11	C10	30.2°	63.3°
O32	C31	C11	H11	88.2°	55.3°
C31	C11	C10	H11	118.1°	118.1°
C31	C11	C10	H101	54.1°	71.8°
C31	C11	C10	H102	55.4°	48.5°
C11	C10	H101	H102	117.7°	120.3°
H11	C11	C10	H101	64.0°	46.3°
H11	C11	C10	H102	173.4°	166.6°
H181	C18	H182	H183	109.5°	120.1°
C22	C27	C26	H27	180.0°	179.9°
C22	C27	C26	C25	0.0°	0.0°
C22	C27	C26	H26	180.0°	180.0°
C27	C22	C23	C24	0.0°	0.5°
C27	C22	C23	H23	179.9°	179.7°
C23	C22	C27	C26	0.0°	0.3°
C23	C22	C27	H27	180.0°	179.8°
C22	C23	C24	C25	0.0°	0.5°
C22	C23	C24	O28	180.0°	179.8°
C22	C23	C24	H23	180.0°	179.8°
C27	C26	C25	H26	180.0°	180.0°
C27	C26	C25	O30	180.0°	180.0°
C27	C26	C25	C24	0.0°	0.0°
H27	C27	C26	C25	180.0°	180.0°
H27	C27	C26	H26	0.0°	0.0°
C26	C25	O30	C24	179.9°	180.0°
C26	C25	O30	C29	180.0°	162.7°
C26	C25	C24	O28	179.9°	180.0°
C26	C25	C24	C23	0.0°	0.3°
H26	C26	C25	O30	0.0°	0.0°
H26	C26	C25	C24	180.0°	180.0°
C25	O30	C29	O28	0.2°	27.1°
C25	O30	C29	H291	125.4°	91.5°
C25	O30	C29	H292	125.1°	145.6°
O30	C25	C24	O28	0.0°	0.0°
O30	C25	C24	C23	180.0°	179.8°
C24	C25	O30	C29	0.1°	17.3°
C25	C24	O28	C29	0.1°	17.3°
C25	C24	O28	C23	180.0°	179.7°
C25	C24	C23	H23	180.0°	179.7°
O30	C29	O28	H291	125.2°	118.6°
O30	C29	O28	H292	125.3°	118.6°
O30	C29	H291	H292	117.6°	122.9°
O30	C29	O28	C24	0.2°	27.1°
O28	C29	H291	H292	117.6°	122.8°
C29	O28	C24	C23	179.9°	163.0°
H291	C29	O28	C24	125.4°	91.5°
H292	C29	O28	C24	125.1°	145.7°
O28	C24	C23	H23	0.0°	0.0°

Definition date:	2003-05-08
Last modified:	2020-05-27
Release status:	REL
Processing site:	RCSB
Derived from:	1UDU