IR1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C9	sing	1.40Å	1.40Å	Aromatic
C10	C11	doub	1.37Å	1.39Å	Aromatic
C9	C8	doub	1.35Å	1.39Å	Aromatic
C11	C12	sing	1.40Å	1.39Å	Aromatic
C8	N7	sing	1.36Å	1.35Å	Aromatic
C12	N7	sing	1.37Å	1.32Å	Aromatic
C12	C24	doub	1.41Å	1.48Å	Aromatic
N7	N22	sing	1.40Å	1.39Å	Aromatic
N13	N14	doub	1.28Å	1.39Å	Aromatic
N13	C18	sing	1.34Å	1.36Å	Aromatic
N14	C15	sing	1.33Å	1.34Å	Aromatic
C24	C18	sing	1.46Å	1.48Å
C24	C23	sing	1.42Å	1.49Å	Aromatic
C18	C17	doub	1.42Å	1.40Å	Aromatic
N22	C23	doub	1.31Å	1.35Å	Aromatic
C15	N25	sing	1.35Å	1.35Å
C15	C16	doub	1.42Å	1.47Å	Aromatic
N25	N26	doub	1.28Å	1.41Å
C23	C6	sing	1.48Å	1.48Å
C17	C16	sing	1.37Å	1.38Å	Aromatic
C16	C27	sing	1.48Å	1.46Å
N26	C27	sing	1.35Å	1.34Å
C6	C1	doub	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.39Å	1.39Å	Aromatic
C27	O28	doub	1.21Å	1.46Å
C1	C2	sing	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.40Å	Aromatic
C2	C3	doub	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.41Å	Aromatic
C17	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C1	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.08Å	1.08Å
C2	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C10	C11	118.6°	119.4°
C10	C9	C8	120.6°	120.3°
C9	C10	H3	120.7°	120.3°
C10	C9	H4	119.7°	119.8°
C10	C11	C12	117.6°	119.3°
C10	C11	H2	121.2°	120.3°
C11	C10	H3	120.7°	120.3°
C9	C8	N7	119.0°	120.8°
C8	C9	H4	119.7°	119.9°
C9	C8	H5	120.5°	119.6°
C11	C12	N7	122.9°	120.2°
C11	C12	C24	132.7°	132.7°
C12	C11	H2	121.2°	120.3°
C8	N7	C12	121.2°	120.0°
C8	N7	N22	122.8°	131.8°
N7	C8	H5	120.5°	119.6°
N7	C12	C24	104.3°	107.0°
C12	N7	N22	115.9°	108.2°
C12	C24	C18	125.1°	126.6°
C12	C24	C23	105.3°	106.7°
N7	N22	C23	106.6°	109.7°
N14	N13	C18	122.8°	122.8°
N13	N14	C15	118.7°	122.1°
N13	C18	C24	115.9°	120.2°
N13	C18	C17	122.2°	119.5°
N14	C15	N25	133.1°	134.5°
N14	C15	C16	118.5°	119.1°
C18	C24	C23	129.5°	126.7°
C24	C18	C17	121.9°	120.2°
C24	C23	N22	107.9°	108.4°
C24	C23	C6	129.4°	125.8°
C18	C17	C16	115.3°	117.3°
C18	C17	H1	122.3°	121.4°
N22	C23	C6	122.7°	125.8°
N25	C15	C16	108.4°	106.4°
C15	N25	N26	111.9°	112.6°
C15	C16	C17	122.5°	119.2°
C15	C16	C27	101.4°	104.4°
N25	N26	C27	105.3°	111.4°
C23	C6	C1	119.7°	120.1°
C23	C6	C5	118.5°	120.1°
C17	C16	C27	136.1°	136.5°
C16	C17	H1	122.4°	121.3°
C16	C27	N26	112.9°	105.2°
C16	C27	O28	124.7°	127.4°
N26	C27	O28	122.4°	127.4°
C1	C6	C5	121.7°	119.8°
C6	C1	C2	119.1°	119.9°
C6	C1	H6	120.4°	120.1°
C6	C5	C4	119.3°	119.8°
C6	C5	H7	120.4°	120.0°
C1	C2	C3	120.0°	120.1°
C2	C1	H6	120.5°	120.0°
C1	C2	H10	120.0°	120.0°
C5	C4	C3	119.2°	120.1°
C4	C5	H7	120.3°	120.1°
C5	C4	H8	120.4°	119.9°
C2	C3	C4	120.7°	120.3°
C2	C3	H9	119.7°	119.9°
C3	C2	H10	120.0°	119.9°
C3	C4	H8	120.4°	119.9°
C4	C3	H9	119.7°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C10	C11	H3	180.0°	179.9°
C10	C9	C8	H4	180.0°	180.0°
C9	C10	C11	C12	1.1°	0.1°
C10	C9	C8	N7	0.6°	0.0°
C9	C10	C11	H2	178.9°	180.0°
C10	C9	C8	H5	179.4°	180.0°
C11	C10	C9	C8	0.1°	0.0°
C10	C11	C12	H2	180.0°	180.0°
C10	C11	C12	N7	2.0°	0.1°
C10	C11	C12	C24	178.5°	180.0°
C11	C10	C9	H4	179.9°	180.0°
C9	C8	N7	H5	180.0°	180.0°
C9	C8	N7	C12	0.2°	0.0°
C9	C8	N7	N22	179.3°	179.7°
C8	C9	C10	H3	179.9°	180.0°
C11	C12	N7	C8	1.6°	0.0°
C11	C12	N7	C24	177.4°	180.0°
C11	C12	N7	N22	179.3°	179.8°
C11	C12	C24	C18	4.0°	0.0°
C11	C12	C24	C23	179.1°	179.7°
C12	C11	C10	H3	178.9°	180.0°
C8	N7	C12	N22	179.1°	179.8°
C8	N7	C12	C24	178.9°	180.0°
C8	N7	N22	C23	180.0°	179.8°
N7	C8	C9	H4	179.4°	180.0°
N7	C12	C24	C18	179.0°	180.0°
N7	C12	C24	C23	2.1°	0.3°
C12	N7	N22	C23	0.9°	0.0°
N7	C12	C11	H2	178.0°	180.0°
C12	N7	C8	H5	179.7°	180.0°
C24	C12	N7	N22	2.0°	0.2°
C12	C24	C18	N13	10.1°	132.7°
C12	C24	C18	C23	176.1°	179.6°
C12	C24	C18	C17	170.9°	47.6°
C12	C24	C23	N22	1.7°	0.3°
C12	C24	C23	C6	178.4°	179.7°
C24	C12	C11	H2	1.5°	0.0°
N7	N22	C23	C24	0.6°	0.2°
N7	N22	C23	C6	179.5°	179.8°
N22	N7	C8	H5	0.7°	0.3°
N14	N13	C18	C24	179.3°	179.9°
N14	N13	C18	C17	0.2°	0.2°
N13	N14	C15	N25	179.3°	180.0°
N13	N14	C15	C16	1.7°	0.3°
C18	N13	N14	C15	1.1°	0.1°
N13	C18	C24	C17	179.0°	179.8°
N13	C18	C24	C23	165.9°	47.0°
N13	C18	C17	C16	0.1°	0.2°
N13	C18	C17	H1	179.9°	179.8°
N14	C15	N25	C16	177.7°	179.7°
N14	C15	N25	N26	179.4°	179.9°
N14	C15	C16	C17	1.7°	0.2°
N14	C15	C16	C27	179.1°	179.9°
C18	C24	C23	N22	178.3°	180.0°
C18	C24	C23	C6	1.7°	0.0°
C24	C18	C17	C16	179.1°	180.0°
C24	C18	C17	H1	1.0°	0.0°
C23	C24	C18	C17	13.1°	132.8°
C24	C23	N22	C6	179.9°	180.0°
C24	C23	C6	C1	106.5°	41.5°
C24	C23	C6	C5	76.2°	138.7°
C18	C17	C16	C15	0.8°	0.0°
C18	C17	C16	H1	180.0°	180.0°
C18	C17	C16	C27	179.6°	179.4°
N22	C23	C6	C1	73.4°	138.4°
N22	C23	C6	C5	103.9°	41.4°
N25	C15	C16	C17	179.8°	180.0°
N25	C15	C16	C27	1.0°	0.4°
C15	N25	N26	C27	1.6°	0.0°
C16	C15	N25	N26	1.7°	0.2°
C15	C16	C17	C27	178.9°	179.5°
C15	C16	C27	N26	0.0°	0.4°
C15	C16	C27	O28	179.7°	179.8°
C15	C16	C17	H1	179.2°	180.0°
N25	N26	C27	C16	0.9°	0.3°
N25	N26	C27	O28	179.3°	179.9°
C23	C6	C1	C5	177.2°	179.8°
C23	C6	C1	C2	177.8°	180.0°
C23	C6	C5	C4	178.8°	180.0°
C23	C6	C1	H6	2.2°	0.0°
C23	C6	C5	H7	1.2°	0.1°
C17	C16	C27	N26	179.1°	179.9°
C17	C16	C27	O28	0.7°	0.3°
C16	C27	N26	O28	179.8°	179.8°
C27	C16	C17	H1	0.4°	0.5°
C6	C1	C2	H6	180.0°	180.0°
C1	C6	C5	C4	1.6°	0.2°
C6	C1	C2	C3	0.2°	0.0°
C1	C6	C5	H7	178.4°	179.7°
C6	C1	C2	H10	179.8°	180.0°
C5	C6	C1	C2	0.6°	0.2°
C6	C5	C4	H7	180.0°	179.9°
C6	C5	C4	C3	2.1°	0.1°
C5	C6	C1	H6	179.4°	179.8°
C6	C5	C4	H8	177.9°	180.0°
C1	C2	C3	H10	180.0°	180.0°
C1	C2	C3	C4	0.8°	0.3°
C1	C2	C3	H9	179.2°	180.0°
C5	C4	C3	C2	1.7°	0.3°
C5	C4	C3	H8	180.0°	179.9°
C5	C4	C3	H9	178.2°	180.0°
C2	C3	C4	H9	180.0°	179.7°
C3	C2	C1	H6	179.7°	180.0°
C2	C3	C4	H8	178.2°	179.8°
C3	C4	C5	H7	177.9°	180.0°
C4	C3	C2	H10	179.2°	179.7°
H2	C11	C10	H3	1.1°	0.0°
H3	C10	C9	H4	0.1°	0.0°
H4	C9	C8	H5	0.6°	0.0°
H6	C1	C2	H10	0.2°	0.0°
H7	C5	C4	H8	2.1°	0.1°
H8	C4	C3	H9	1.8°	0.1°
H9	C3	C2	H10	0.8°	0.0°

Release date:	2013-08-21
Definition date:	2013-01-03
Last modified:	2013-08-16
Release status:	REL
Processing site:	RCSB
Derived from:	4IBM