8OF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C12	doub	1.36Å	1.39Å	Aromatic
C8	C3	sing	1.41Å	1.38Å	Aromatic
N7	C3	doub	1.34Å	1.35Å	Aromatic
N7	C11	sing	1.31Å	1.33Å	Aromatic
C12	C9	sing	1.39Å	1.40Å	Aromatic
C3	C1	sing	1.42Å	1.41Å	Aromatic
C11	C6	doub	1.39Å	1.39Å	Aromatic
C9	C4	doub	1.36Å	1.38Å	Aromatic
C1	C4	sing	1.40Å	1.39Å	Aromatic
C1	C2	doub	1.42Å	1.38Å	Aromatic
C6	C2	sing	1.39Å	1.39Å	Aromatic
C2	N5	sing	1.39Å	1.41Å
N5	C10	sing	1.40Å	1.40Å
C10	C14	doub	1.39Å	1.39Å	Aromatic
C10	C13	sing	1.39Å	1.39Å	Aromatic
C14	C16	sing	1.38Å	1.39Å	Aromatic
C13	C15	doub	1.38Å	1.38Å	Aromatic
C16	C17	doub	1.39Å	1.40Å	Aromatic
C15	C17	sing	1.39Å	1.38Å	Aromatic
C17	O18	sing	1.36Å	1.39Å
O18	C19	sing	1.43Å	1.46Å
C9	H1	sing	1.08Å	1.08Å
C12	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.09Å	1.10Å
C19	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.09Å	1.10Å
N5	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C8	C3	119.9°	119.7°
C8	C12	C9	119.5°	121.1°
C8	C12	H2	120.2°	119.5°
C12	C8	H4	120.0°	120.2°
C8	C3	N7	117.0°	120.9°
C8	C3	C1	120.0°	119.1°
C3	C8	H4	120.1°	120.1°
C3	N7	C11	118.3°	121.7°
N7	C3	C1	122.9°	120.0°
N7	C11	C6	122.6°	121.8°
N7	C11	H10	118.7°	119.1°
C12	C9	C4	121.6°	120.8°
C12	C9	H1	119.2°	119.6°
C9	C12	H2	120.2°	119.5°
C3	C1	C4	120.5°	119.7°
C3	C1	C2	117.7°	118.9°
C11	C6	C2	119.1°	119.7°
C11	C6	H9	120.5°	120.1°
C6	C11	H10	118.7°	119.1°
C9	C4	C1	118.4°	119.7°
C4	C9	H1	119.2°	119.6°
C9	C4	H3	120.8°	120.2°
C4	C1	C2	121.7°	121.4°
C1	C4	H3	120.8°	120.1°
C1	C2	C6	119.4°	117.9°
C1	C2	N5	125.9°	121.0°
C6	C2	N5	114.7°	121.0°
C2	C6	H9	120.5°	120.2°
C2	N5	C10	133.8°	120.0°
C2	N5	H14	113.1°	120.0°
N5	C10	C14	125.2°	120.0°
N5	C10	C13	114.5°	120.0°
C10	N5	H14	113.1°	120.0°
C14	C10	C13	120.3°	119.9°
C10	C14	C16	118.6°	120.0°
C10	C14	H6	120.7°	120.0°
C10	C13	C15	121.4°	120.0°
C10	C13	H5	119.3°	120.0°
C14	C16	C17	120.6°	120.0°
C16	C14	H6	120.7°	120.0°
C14	C16	H8	119.7°	120.0°
C13	C15	C17	118.5°	120.0°
C15	C13	H5	119.3°	120.0°
C13	C15	H7	120.7°	120.0°
C16	C17	C15	120.5°	120.0°
C16	C17	O18	123.0°	120.0°
C17	C16	H8	119.7°	120.0°
C15	C17	O18	116.5°	120.0°
C17	C15	H7	120.7°	120.0°
C17	O18	C19	107.5°	117.0°
O18	C19	H11	109.5°	109.5°
O18	C19	H12	109.5°	109.5°
O18	C19	H13	109.4°	109.4°
H11	C19	H12	109.5°	109.5°
H11	C19	H13	109.5°	109.5°
H12	C19	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C8	C3	H4	180.0°	179.8°
C12	C8	C3	N7	179.8°	180.0°
C8	C12	C9	H2	180.0°	179.9°
C12	C8	C3	C1	0.3°	0.1°
C8	C12	C9	C4	0.1°	0.1°
C8	C12	C9	H1	179.9°	179.7°
C8	C3	N7	C1	180.0°	179.9°
C8	C3	N7	C11	179.9°	180.0°
C3	C8	C12	C9	0.2°	0.1°
C8	C3	C1	C4	0.0°	0.4°
C8	C3	C1	C2	179.7°	180.0°
C3	C8	C12	H2	179.8°	180.0°
C3	N7	C11	C6	0.3°	0.6°
N7	C3	C1	C4	180.0°	179.7°
N7	C3	C1	C2	0.3°	0.1°
N7	C3	C8	H4	0.2°	0.2°
C3	N7	C11	H10	179.7°	179.6°
C11	N7	C3	C1	0.1°	0.2°
N7	C11	C6	H10	180.0°	179.0°
N7	C11	C6	C2	1.1°	1.0°
N7	C11	C6	H9	178.9°	179.9°
C12	C9	C4	H1	180.0°	179.8°
C12	C9	C4	C1	0.4°	0.2°
C12	C9	C4	H3	179.6°	179.7°
C9	C12	C8	H4	179.8°	180.0°
C3	C1	C4	C9	0.3°	0.5°
C3	C1	C4	C2	179.7°	179.6°
C3	C1	C2	C6	1.1°	0.5°
C3	C1	C2	N5	178.1°	179.5°
C3	C1	C4	H3	179.7°	179.5°
C1	C3	C8	H4	179.7°	179.7°
C11	C6	C2	C1	1.5°	0.9°
C11	C6	C2	H9	180.0°	179.1°
C11	C6	C2	N5	178.8°	179.1°
C9	C4	C1	H3	180.0°	179.9°
C9	C4	C1	C2	179.4°	180.0°
C4	C9	C12	H2	179.9°	180.0°
C4	C1	C2	C6	179.2°	180.0°
C4	C1	C2	N5	2.2°	0.0°
C1	C4	C9	H1	179.7°	180.0°
C1	C2	C6	N5	177.3°	180.0°
C1	C2	N5	C10	127.5°	172.5°
C2	C1	C4	H3	0.6°	0.1°
C1	C2	C6	H9	178.5°	180.0°
C1	C2	N5	H14	52.5°	7.5°
C6	C2	N5	C10	55.3°	7.5°
C2	C6	C11	H10	178.9°	180.0°
C6	C2	N5	H14	124.7°	172.5°
C2	N5	C10	H14	180.0°	180.0°
C2	N5	C10	C14	8.0°	41.5°
C2	N5	C10	C13	172.8°	138.5°
N5	C2	C6	H9	1.2°	0.0°
N5	C10	C14	C13	179.1°	180.0°
N5	C10	C14	C16	179.8°	179.5°
N5	C10	C13	C15	178.2°	180.0°
N5	C10	C13	H5	1.8°	0.2°
N5	C10	C14	H6	0.2°	0.3°
C10	C14	C16	H6	180.0°	179.2°
C14	C10	C13	C15	2.6°	0.0°
C10	C14	C16	C17	0.7°	0.8°
C14	C10	C13	H5	177.4°	179.7°
C10	C14	C16	H8	179.3°	179.2°
C14	C10	N5	H14	172.0°	138.5°
C13	C10	C14	C16	1.0°	0.5°
C10	C13	C15	H5	180.0°	179.7°
C10	C13	C15	C17	2.3°	0.3°
C13	C10	C14	H6	179.0°	179.7°
C10	C13	C15	H7	177.7°	179.7°
C13	C10	N5	H14	7.2°	41.5°
C14	C16	C17	H8	180.0°	180.0°
C14	C16	C17	C15	1.0°	0.5°
C14	C16	C17	O18	179.7°	179.5°
C13	C15	C17	C16	0.5°	0.0°
C13	C15	C17	H7	180.0°	180.0°
C13	C15	C17	O18	178.3°	180.0°
C16	C17	C15	O18	178.8°	180.0°
C16	C17	O18	C19	56.2°	0.0°
C17	C16	C14	H6	179.3°	180.0°
C16	C17	C15	H7	179.5°	180.0°
C15	C17	O18	C19	125.0°	180.0°
C17	C15	C13	H5	177.7°	180.0°
C15	C17	C16	H8	179.0°	179.5°
O18	C17	C15	H7	1.7°	0.0°
O18	C17	C16	H8	0.3°	0.5°
C17	O18	C19	H11	180.0°	60.1°
C17	O18	C19	H12	60.0°	60.0°
C17	O18	C19	H13	60.0°	180.0°
O18	C19	H11	H12	120.0°	120.1°
O18	C19	H11	H13	120.0°	119.9°
O18	C19	H12	H13	119.9°	119.9°
H1	C9	C12	H2	0.0°	0.2°
H1	C9	C4	H3	0.3°	0.0°
H2	C12	C8	H4	0.2°	0.1°
H5	C13	C15	H7	2.3°	0.0°
H6	C14	C16	H8	0.7°	0.0°
H9	C6	C11	H10	1.0°	0.9°
H11	C19	H12	H13	120.0°	120.0°

Release date:	2018-08-08
Definition date:	2017-08-22
Last modified:	2018-08-03
Release status:	REL
Processing site:	PDBJ
Derived from:	5Y4Q