A9R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	sing	1.46Å	1.45Å
N2	N3	sing	1.40Å	1.39Å	Aromatic
N2	C5	sing	1.35Å	1.35Å	Aromatic
N3	C4	doub	1.31Å	1.29Å	Aromatic
C5	C6	doub	1.36Å	1.36Å	Aromatic
C4	C6	sing	1.41Å	1.39Å	Aromatic
C20	C21	doub	1.39Å	1.38Å	Aromatic
C20	C19	sing	1.38Å	1.37Å	Aromatic
C6	C7	sing	1.49Å	1.47Å
C21	C22	sing	1.38Å	1.38Å	Aromatic
C19	C18	doub	1.40Å	1.38Å	Aromatic
C7	C12	doub	1.36Å	1.34Å	Aromatic
C7	C8	sing	1.42Å	1.40Å	Aromatic
C12	N13	sing	1.36Å	1.34Å	Aromatic
C22	N29	doub	1.32Å	1.31Å	Aromatic
C18	N29	sing	1.33Å	1.32Å	Aromatic
C18	C17	sing	1.48Å	1.45Å
O9	C8	sing	1.36Å	1.35Å
O9	C10	sing	1.43Å	1.42Å
C8	C11	doub	1.37Å	1.35Å	Aromatic
N13	C17	sing	1.38Å	1.36Å	Aromatic
N13	C14	sing	1.37Å	1.36Å	Aromatic
C17	C16	doub	1.37Å	1.35Å	Aromatic
C11	C14	sing	1.41Å	1.39Å	Aromatic
C14	N15	doub	1.33Å	1.32Å	Aromatic
C16	N15	sing	1.33Å	1.32Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C20	H6	sing	1.08Å	1.08Å
C21	H7	sing	1.08Å	1.08Å
C22	H8	sing	1.08Å	1.08Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C19	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N2	N3	123.1°	125.9°
C1	N2	C5	127.7°	126.0°
N2	C1	H9	109.5°	109.5°
N2	C1	H10	109.5°	109.5°
N2	C1	H11	109.5°	109.5°
N3	N2	C5	109.2°	108.1°
N2	N3	C4	107.7°	108.5°
N2	C5	C6	106.4°	107.7°
N2	C5	H2	126.8°	126.2°
N3	C4	C6	108.9°	108.1°
N3	C4	H1	125.6°	125.9°
C5	C6	C4	107.9°	107.6°
C5	C6	C7	126.5°	126.2°
C6	C5	H2	126.8°	126.2°
C4	C6	C7	125.6°	126.2°
C6	C4	H1	125.6°	126.0°
C21	C20	C19	119.1°	118.5°
C20	C21	C22	119.5°	119.5°
C21	C20	H6	120.4°	120.7°
C20	C21	H7	120.2°	120.2°
C20	C19	C18	118.3°	119.0°
C19	C20	H6	120.4°	120.7°
C20	C19	H15	120.8°	120.5°
C6	C7	C12	121.9°	120.1°
C6	C7	C8	117.5°	120.0°
C21	C22	N29	120.3°	120.9°
C22	C21	H7	120.3°	120.3°
C21	C22	H8	119.9°	119.5°
C19	C18	N29	121.6°	120.5°
C19	C18	C17	119.7°	119.8°
C18	C19	H15	120.9°	120.5°
C12	C7	C8	120.7°	119.9°
C7	C12	N13	119.8°	120.5°
C7	C12	H13	120.1°	119.7°
C7	C8	O9	117.6°	120.3°
C7	C8	C11	119.6°	119.5°
C12	N13	C17	132.2°	132.3°
C12	N13	C14	121.3°	120.8°
N13	C12	H13	120.1°	119.7°
C22	N29	C18	121.3°	121.5°
N29	C22	H8	119.8°	119.5°
N29	C18	C17	118.7°	119.8°
C18	C17	N13	126.7°	126.6°
C18	C17	C16	126.0°	126.6°
C8	O9	C10	118.9°	117.0°
O9	C8	C11	122.8°	120.3°
O9	C10	H3	109.5°	109.5°
O9	C10	H4	109.5°	109.4°
O9	C10	H5	109.5°	109.5°
C8	C11	C14	118.9°	119.5°
C8	C11	H12	120.5°	120.3°
C17	N13	C14	106.4°	106.9°
N13	C17	C16	107.3°	106.8°
N13	C14	C11	119.7°	119.8°
N13	C14	N15	108.7°	108.3°
C17	C16	N15	108.6°	108.5°
C17	C16	H14	125.7°	125.8°
C11	C14	N15	131.6°	131.9°
C14	C11	H12	120.5°	120.3°
C14	N15	C16	109.0°	109.6°
N15	C16	H14	125.7°	125.7°
H3	C10	H4	109.5°	109.5°
H3	C10	H5	109.4°	109.4°
H4	C10	H5	109.5°	109.5°
H9	C1	H10	109.5°	109.4°
H9	C1	H11	109.4°	109.5°
H10	C1	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N2	N3	C5	179.9°	179.9°
C1	N2	N3	C4	180.0°	179.9°
C1	N2	C5	C6	179.9°	180.0°
C1	N2	C5	H2	0.1°	0.1°
N2	C1	H9	H10	120.0°	120.0°
N2	C1	H9	H11	120.0°	120.1°
N2	C1	H10	H11	120.0°	120.0°
N3	N2	C5	C6	0.0°	0.0°
N2	N3	C4	C6	0.2°	0.0°
N2	N3	C4	H1	179.8°	180.0°
N3	N2	C5	H2	180.0°	180.0°
N3	N2	C1	H9	0.0°	90.1°
N3	N2	C1	H10	120.0°	150.0°
N3	N2	C1	H11	120.0°	30.0°
C5	N2	N3	C4	0.1°	0.0°
N2	C5	C6	H2	180.0°	179.9°
N2	C5	C6	C4	0.1°	0.0°
N2	C5	C6	C7	179.3°	180.0°
C5	N2	C1	H9	179.8°	90.0°
C5	N2	C1	H10	60.1°	29.9°
C5	N2	C1	H11	59.9°	149.9°
N3	C4	C6	C5	0.2°	0.0°
N3	C4	C6	H1	180.0°	180.0°
N3	C4	C6	C7	179.4°	180.0°
C5	C6	C4	C7	179.2°	180.0°
C5	C6	C7	C12	87.5°	64.9°
C5	C6	C7	C8	92.5°	115.3°
C5	C6	C4	H1	179.8°	180.0°
C4	C6	C7	C12	93.5°	115.1°
C4	C6	C7	C8	86.5°	64.7°
C4	C6	C5	H2	179.9°	180.0°
C21	C20	C19	H6	180.0°	179.7°
C20	C21	C22	H7	180.0°	179.9°
C21	C20	C19	C18	0.4°	0.0°
C20	C21	C22	N29	0.1°	0.1°
C20	C21	C22	H8	179.9°	180.0°
C21	C20	C19	H15	179.5°	179.9°
C19	C20	C21	C22	0.2°	0.1°
C20	C19	C18	H15	180.0°	180.0°
C20	C19	C18	N29	0.6°	0.0°
C20	C19	C18	C17	179.7°	180.0°
C19	C20	C21	H7	179.8°	180.0°
C6	C7	C12	C8	180.0°	179.8°
C6	C7	C12	N13	179.3°	180.0°
C6	C7	C8	O9	0.2°	0.0°
C6	C7	C8	C11	179.2°	180.0°
C7	C6	C4	H1	0.6°	0.0°
C7	C6	C5	H2	0.7°	0.0°
C6	C7	C12	H13	0.7°	0.1°
C21	C22	N29	H8	180.0°	179.9°
C21	C22	N29	C18	0.0°	0.1°
C22	C21	C20	H6	179.8°	179.7°
C19	C18	N29	C22	0.4°	0.0°
C19	C18	N29	C17	179.1°	180.0°
C19	C18	C17	N13	3.4°	8.4°
C19	C18	C17	C16	176.4°	172.3°
C18	C19	C20	H6	179.5°	179.7°
C7	C12	N13	H13	180.0°	179.9°
C12	C7	C8	O9	179.8°	179.8°
C12	C7	C8	C11	0.8°	0.3°
C7	C12	N13	C17	178.9°	179.9°
C7	C12	N13	C14	0.0°	0.1°
C8	C7	C12	N13	0.7°	0.2°
C7	C8	O9	C11	179.4°	180.0°
C7	C8	O9	C10	149.3°	180.0°
C7	C8	C11	C14	0.1°	0.0°
C7	C8	C11	H12	179.9°	180.0°
C8	C7	C12	H13	179.3°	179.7°
C12	N13	C17	C18	1.0°	0.2°
C12	N13	C17	C14	179.1°	180.0°
C12	N13	C17	C16	178.8°	179.6°
C12	N13	C14	C11	0.6°	0.3°
C12	N13	C14	N15	179.3°	179.9°
C22	N29	C18	C17	179.5°	180.0°
N29	C22	C21	H7	180.0°	180.0°
N29	C18	C17	N13	175.8°	171.6°
N29	C18	C17	C16	4.5°	7.7°
C18	N29	C22	H8	180.0°	180.0°
N29	C18	C19	H15	179.4°	180.0°
C18	C17	N13	C16	179.8°	179.4°
C18	C17	N13	C14	179.9°	179.8°
C18	C17	C16	N15	179.6°	180.0°
C18	C17	C16	H14	0.4°	0.6°
C17	C18	C19	H15	0.3°	0.1°
O9	C8	C11	C14	179.6°	180.0°
C8	O9	C10	H3	180.0°	60.0°
C8	O9	C10	H4	60.0°	179.9°
C8	O9	C10	H5	60.0°	60.0°
O9	C8	C11	H12	0.5°	0.0°
C10	O9	C8	C11	31.3°	0.0°
O9	C10	H3	H4	120.0°	120.0°
O9	C10	H3	H5	120.0°	120.0°
O9	C10	H4	H5	120.0°	120.0°
C8	C11	C14	N13	0.5°	0.2°
C8	C11	C14	H12	180.0°	180.0°
C8	C11	C14	N15	179.3°	180.0°
C17	N13	C14	C11	179.8°	179.7°
C17	N13	C14	N15	0.1°	0.1°
N13	C17	C16	N15	0.6°	0.6°
C17	N13	C12	H13	1.0°	0.0°
N13	C17	C16	H14	179.4°	180.0°
C14	N13	C17	C16	0.3°	0.4°
N13	C14	C11	N15	179.9°	179.8°
N13	C14	N15	C16	0.5°	0.2°
N13	C14	C11	H12	179.4°	179.7°
C14	N13	C12	H13	180.0°	179.9°
C17	C16	N15	C14	0.6°	0.5°
C17	C16	N15	H14	180.0°	179.4°
C11	C14	N15	C16	179.4°	180.0°
N15	C14	C11	H12	0.7°	0.1°
C14	N15	C16	H14	179.4°	179.9°
H3	C10	H4	H5	119.9°	120.0°
H6	C20	C21	H7	0.2°	0.4°
H6	C20	C19	H15	0.5°	0.3°
H7	C21	C22	H8	0.1°	0.1°
H9	C1	H10	H11	120.0°	120.0°

Release date:	2018-12-12
Definition date:	2018-10-28
Last modified:	2018-12-07
Release status:	REL
Processing site:	PDBJ
Derived from:	6IL3