X8I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C17	sing	1.38Å	1.38Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C17	C16	doub	1.39Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C14	C13	doub	1.40Å	1.38Å	Aromatic
C15	C10	doub	1.39Å	1.37Å	Aromatic
C19	C20	sing	1.39Å	1.38Å	Aromatic
C12	C13	sing	1.39Å	1.38Å	Aromatic
C12	C11	doub	1.40Å	1.38Å	Aromatic
C21	C16	sing	1.39Å	1.38Å	Aromatic
C21	C20	doub	1.39Å	1.38Å	Aromatic
C13	C16	sing	1.48Å	1.45Å	Aromatic
C11	C10	sing	1.41Å	1.38Å	Aromatic
C11	C2	sing	1.47Å	1.46Å
C10	N9	sing	1.39Å	1.40Å
C20	O22	sing	1.36Å	1.38Å
C3	C2	doub	1.35Å	1.34Å
C3	C4	sing	1.47Å	1.47Å
C2	C1	sing	1.51Å	1.49Å
C4	N5	doub	1.31Å	1.31Å
C4	N9	sing	1.38Å	1.28Å
C7	N6	sing	1.35Å	1.36Å
C7	N9	sing	1.35Å	1.54Å
C7	O8	doub	1.22Å	1.22Å
N5	N6	sing	1.40Å	1.37Å
C18	H18	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
O22	H22	sing	0.97Å	0.95Å
C3	H3	sing	1.08Å	1.08Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
N6	H6	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C18	C19	120.4°	120.1°
C18	C17	C16	121.2°	120.0°
C17	C18	H18	119.8°	119.9°
C18	C17	H17	119.4°	120.0°
C18	C19	C20	118.6°	120.2°
C19	C18	H18	119.8°	119.9°
C18	C19	H19	120.7°	119.9°
C17	C16	C21	118.2°	119.8°
C17	C16	C13	121.4°	120.1°
C16	C17	H17	119.4°	120.0°
C15	C14	C13	121.1°	120.4°
C14	C15	C10	119.6°	120.2°
C15	C14	H14	119.4°	119.8°
C14	C15	H15	120.2°	119.9°
C14	C13	C12	118.4°	120.1°
C14	C13	C16	119.9°	120.0°
C13	C14	H14	119.4°	119.8°
C15	C10	C11	120.6°	119.8°
C15	C10	N9	121.0°	120.1°
C10	C15	H15	120.2°	119.9°
C19	C20	C21	121.3°	120.0°
C19	C20	O22	119.2°	120.0°
C20	C19	H19	120.7°	119.9°
C13	C12	C11	121.2°	119.7°
C12	C13	C16	121.7°	119.9°
C13	C12	H12	119.4°	120.2°
C12	C11	C10	119.0°	119.9°
C12	C11	C2	121.7°	120.3°
C11	C12	H12	119.4°	120.2°
C16	C21	C20	120.3°	119.8°
C21	C16	C13	120.4°	120.1°
C16	C21	H21	119.9°	120.1°
C21	C20	O22	119.5°	120.0°
C20	C21	H21	119.8°	120.1°
C10	C11	C2	119.3°	119.8°
C11	C10	N9	118.4°	120.1°
C11	C2	C3	120.4°	119.4°
C11	C2	C1	118.5°	120.3°
C10	N9	C4	123.0°	120.5°
C10	N9	C7	131.8°	131.3°
C20	O22	H22	109.5°	114.0°
C2	C3	C4	117.5°	119.8°
C3	C2	C1	121.1°	120.3°
C2	C3	H3	121.2°	120.1°
C3	C4	N5	124.7°	131.3°
C3	C4	N9	121.4°	120.4°
C4	C3	H3	121.3°	120.1°
C2	C1	H11C	109.5°	109.5°
C2	C1	H12C	109.4°	109.5°
C2	C1	H13C	109.5°	109.5°
N5	C4	N9	113.9°	108.4°
C4	N5	N6	108.7°	108.0°
C4	N9	C7	105.1°	108.2°
N6	C7	N9	102.7°	107.8°
N6	C7	O8	134.2°	126.1°
C7	N6	N5	109.5°	107.6°
C7	N6	H6	125.3°	126.2°
N9	C7	O8	123.1°	126.1°
N5	N6	H6	125.3°	126.2°
H11C	C1	H12C	109.5°	109.4°
H11C	C1	H13C	109.4°	109.5°
H12C	C1	H13C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C18	C19	H18	180.0°	179.8°
C18	C17	C16	H17	180.0°	179.9°
C17	C18	C19	C20	0.0°	0.0°
C18	C17	C16	C21	0.6°	0.0°
C18	C17	C16	C13	180.0°	180.0°
C17	C18	C19	H19	180.0°	179.9°
C19	C18	C17	C16	0.3°	0.0°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	C21	0.1°	0.0°
C18	C19	C20	O22	180.0°	179.9°
C19	C18	C17	H17	179.7°	180.0°
C17	C16	C13	C14	38.8°	180.0°
C17	C16	C13	C12	142.6°	0.0°
C17	C16	C21	C13	179.5°	180.0°
C17	C16	C21	C20	0.5°	0.0°
C16	C17	C18	H18	179.7°	179.7°
C17	C16	C21	H21	179.5°	180.0°
C15	C14	C13	H14	180.0°	179.7°
C14	C15	C10	H15	180.0°	179.9°
C15	C14	C13	C12	0.1°	0.0°
C15	C14	C13	C16	178.6°	180.0°
C14	C15	C10	C11	0.1°	0.0°
C14	C15	C10	N9	178.9°	180.0°
C13	C14	C15	C10	0.1°	0.0°
C14	C13	C12	C16	178.7°	180.0°
C14	C13	C12	C11	0.2°	0.0°
C14	C13	C16	C21	140.7°	0.0°
C13	C14	C15	H15	179.9°	180.0°
C14	C13	C12	H12	179.7°	180.0°
C15	C10	C11	C12	0.1°	0.0°
C15	C10	C11	N9	179.0°	180.0°
C15	C10	C11	C2	179.6°	180.0°
C15	C10	N9	C4	177.8°	180.0°
C15	C10	N9	C7	1.3°	0.1°
C10	C15	C14	H14	180.0°	179.7°
C19	C20	C21	C16	0.2°	0.0°
C19	C20	C21	O22	179.9°	180.0°
C20	C19	C18	H18	180.0°	179.7°
C19	C20	C21	H21	179.8°	180.0°
C19	C20	O22	H22	158.3°	90.0°
C13	C12	C11	H12	180.0°	179.9°
C12	C13	C16	C21	38.0°	180.0°
C13	C12	C11	C10	0.2°	0.0°
C13	C12	C11	C2	179.4°	180.0°
C12	C13	C14	H14	179.9°	179.7°
C11	C12	C13	C16	178.4°	180.0°
C12	C11	C10	C2	179.6°	180.0°
C12	C11	C10	N9	179.0°	180.0°
C12	C11	C2	C3	178.6°	180.0°
C12	C11	C2	C1	1.5°	0.0°
C16	C21	C20	H21	180.0°	180.0°
C16	C21	C20	O22	179.7°	179.9°
C21	C16	C17	H17	179.4°	180.0°
C20	C21	C16	C13	180.0°	180.0°
C21	C20	C19	H19	179.9°	179.9°
C21	C20	O22	H22	21.8°	90.0°
C13	C16	C17	H17	0.1°	0.0°
C16	C13	C14	H14	1.4°	0.3°
C16	C13	C12	H12	1.6°	0.1°
C13	C16	C21	H21	0.0°	0.0°
C10	C11	C2	C3	1.0°	0.0°
C10	C11	C2	C1	178.9°	180.0°
C11	C10	N9	C4	1.2°	0.0°
C11	C10	N9	C7	177.7°	179.9°
C11	C10	C15	H15	179.9°	180.0°
C10	C11	C12	H12	179.8°	180.0°
C2	C11	C10	N9	0.6°	0.0°
C11	C2	C3	C1	179.9°	180.0°
C11	C2	C3	C4	0.2°	0.0°
C2	C11	C12	H12	0.6°	0.1°
C11	C2	C3	H3	179.8°	180.0°
C11	C2	C1	H11C	131.6°	90.0°
C11	C2	C1	H12C	108.4°	150.1°
C11	C2	C1	H13C	11.6°	30.0°
C10	N9	C4	C3	2.5°	0.0°
C10	N9	C4	N5	177.9°	180.0°
C10	N9	C4	C7	177.3°	179.9°
C10	N9	C7	N6	177.2°	179.9°
C10	N9	C7	O8	3.2°	0.0°
N9	C10	C15	H15	1.1°	0.0°
O22	C20	C19	H19	0.0°	0.1°
O22	C20	C21	H21	0.3°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	N5	178.4°	180.0°
C2	C3	C4	N9	2.0°	0.0°
C3	C2	C1	H11C	48.3°	90.0°
C3	C2	C1	H12C	71.7°	29.9°
C3	C2	C1	H13C	168.3°	150.0°
C4	C3	C2	C1	179.9°	180.0°
C3	C4	N5	N9	179.6°	180.0°
C3	C4	N9	C7	179.8°	179.9°
C3	C4	N5	N6	179.7°	179.9°
C1	C2	C3	H3	0.1°	0.0°
C2	C1	H11C	H12C	120.0°	120.0°
C2	C1	H11C	H13C	120.0°	120.1°
C2	C1	H12C	H13C	120.0°	120.1°
C4	N5	N6	C7	0.4°	0.1°
N5	C4	N9	C7	0.6°	0.1°
N5	C4	C3	H3	1.6°	0.0°
C4	N5	N6	H6	179.5°	180.0°
C4	N9	C7	N6	0.3°	0.0°
C4	N9	C7	O8	179.8°	179.9°
N9	C4	N5	N6	0.7°	0.1°
N9	C4	C3	H3	178.0°	179.9°
N6	C7	N9	O8	179.6°	179.9°
C7	N6	N5	H6	180.0°	180.0°
N9	C7	N6	N5	0.1°	0.0°
N9	C7	N6	H6	179.9°	180.0°
O8	C7	N6	N5	179.4°	180.0°
O8	C7	N6	H6	0.6°	0.1°
H18	C18	C17	H17	0.3°	0.2°
H18	C18	C19	H19	0.0°	0.3°
H14	C14	C15	H15	0.0°	0.3°
H11C	C1	H12C	H13C	120.0°	119.9°

Definition date:	2010-03-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2X8I