IAC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.38Å	1.34Å	Aromatic
C	C1	doub	1.41Å	1.49Å	Aromatic
C	C5	sing	1.39Å	1.39Å	Aromatic
C1	C7	sing	1.47Å	1.50Å	Aromatic
C1	C2	sing	1.40Å	1.40Å	Aromatic
C2	C3	doub	1.37Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	sing	1.39Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	C17	sing	1.51Å	1.51Å
C7	C8	doub	1.34Å	1.48Å	Aromatic
C8	N	sing	1.37Å	1.34Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C17	C18	sing	1.51Å	1.51Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C18	O3	doub	1.21Å	1.25Å
C18	O2	sing	1.34Å	1.25Å
N	HN	sing	0.97Å	1.00Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	109.4°	107.2°
N	C	C5	131.0°	133.5°
C	N	C8	111.4°	109.8°
C	N	HN	124.3°	125.1°
C1	C	C5	119.6°	119.3°
C	C1	C7	105.1°	106.0°
C	C1	C2	119.1°	120.0°
C	C5	C4	119.6°	119.7°
C	C5	H5	120.2°	120.1°
C7	C1	C2	135.8°	134.0°
C1	C7	C17	129.4°	126.5°
C1	C7	C8	102.7°	107.0°
C1	C2	C3	118.9°	119.8°
C1	C2	H2	120.5°	120.2°
C3	C2	H2	120.5°	120.1°
C2	C3	C4	121.6°	120.5°
C2	C3	H3	119.2°	119.7°
C4	C3	H3	119.2°	119.8°
C3	C4	C5	121.1°	120.7°
C3	C4	H4	119.4°	119.6°
C5	C4	H4	119.5°	119.7°
C4	C5	H5	120.2°	120.1°
C17	C7	C8	127.2°	126.5°
C7	C17	C18	119.2°	109.5°
C7	C17	H171	107.0°	109.5°
C7	C17	H172	107.0°	109.5°
C7	C8	N	111.3°	109.9°
C7	C8	H8	124.3°	125.1°
N	C8	H8	124.3°	125.0°
C8	N	HN	124.3°	125.1°
C18	C17	H171	107.0°	109.5°
C18	C17	H172	107.0°	109.5°
C17	C18	O3	118.4°	120.0°
C17	C18	O2	118.3°	120.0°
H171	C17	H172	109.5°	109.5°
O3	C18	O2	123.2°	120.0°
C18	O2	HO2	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	C5	179.5°	179.7°
N	C	C1	C7	0.4°	0.0°
N	C	C1	C2	179.8°	180.0°
N	C	C5	C4	179.5°	179.8°
N	C	C5	H5	0.5°	0.1°
C	N	C8	C7	0.4°	0.0°
C	N	C8	HN	180.0°	180.0°
C	N	C8	H8	179.6°	180.0°
C	C1	C7	C2	179.3°	179.9°
C	C1	C2	C3	0.3°	0.1°
C	C1	C2	H2	179.7°	180.0°
C1	C	C5	C4	0.1°	0.5°
C1	C	C5	H5	179.9°	179.7°
C	C1	C7	C17	171.0°	180.0°
C	C1	C7	C8	0.5°	0.0°
C1	C	N	C8	0.0°	0.0°
C1	C	N	HN	180.0°	180.0°
C5	C	C1	C7	179.1°	179.7°
C5	C	C1	C2	0.3°	0.3°
C	C5	C4	C3	0.1°	0.5°
C	C5	C4	H5	180.0°	179.8°
C	C5	C4	H4	179.9°	179.8°
C5	C	N	C8	179.4°	179.7°
C5	C	N	HN	0.6°	0.3°
C7	C1	C2	C3	179.0°	180.0°
C7	C1	C2	H2	1.0°	0.1°
C1	C7	C17	C8	168.3°	180.0°
C1	C7	C8	N	0.6°	0.0°
C1	C7	C8	H8	179.4°	180.0°
C1	C7	C17	C18	104.5°	85.0°
C1	C7	C17	H171	134.1°	155.0°
C1	C7	C17	H172	16.8°	35.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.0°	0.1°
C1	C2	C3	H3	180.0°	180.0°
C2	C1	C7	C17	9.7°	0.0°
C2	C1	C7	C8	179.9°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.3°
C2	C3	C4	H4	179.8°	180.0°
H2	C2	C3	C4	180.0°	180.0°
H2	C2	C3	H3	0.0°	0.0°
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	H5	179.9°	179.7°
H3	C3	C4	C5	179.8°	179.7°
H3	C3	C4	H4	0.1°	0.0°
H4	C4	C5	H5	0.1°	0.0°
C17	C7	C8	N	171.3°	179.9°
C17	C7	C8	H8	8.7°	0.0°
C7	C17	C18	H171	121.4°	120.0°
C7	C17	C18	H172	121.4°	120.0°
C7	C17	H171	H172	115.6°	120.0°
C7	C17	C18	O3	44.3°	0.1°
C7	C17	C18	O2	138.7°	180.0°
C7	C8	N	H8	180.0°	179.9°
C8	C7	C17	C18	87.2°	95.1°
C8	C7	C17	H171	34.2°	25.0°
C8	C7	C17	H172	151.5°	145.0°
C7	C8	N	HN	179.6°	180.0°
H8	C8	N	HN	0.4°	0.1°
C18	C17	H171	H172	115.6°	120.0°
C17	C18	O3	O2	176.9°	179.9°
C17	C18	O2	HO2	176.9°	180.0°
H171	C17	C18	O3	77.1°	120.0°
H171	C17	C18	O2	100.0°	60.0°
H172	C17	C18	O3	165.7°	120.0°
H172	C17	C18	O2	17.3°	60.1°
O3	C18	O2	HO2	0.0°	0.1°

Definition date:	2007-02-23
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB