X8E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	sing	1.36Å	1.38Å	Aromatic
C13	C14	doub	1.40Å	1.38Å	Aromatic
C12	C11	doub	1.40Å	1.38Å	Aromatic
C17	C18	doub	1.38Å	1.48Å	Aromatic
C17	C16	sing	1.40Å	1.33Å	Aromatic
C21	C20	sing	1.38Å	1.33Å	Aromatic
C21	C16	doub	1.40Å	1.43Å	Aromatic
C15	C14	sing	1.39Å	1.38Å	Aromatic
C15	C10	doub	1.39Å	1.37Å	Aromatic
C18	N19	sing	1.32Å	1.38Å	Aromatic
C20	N19	doub	1.32Å	1.26Å	Aromatic
C14	C16	sing	1.48Å	1.47Å	Aromatic
C11	C10	sing	1.41Å	1.37Å	Aromatic
C11	C2	sing	1.47Å	1.46Å
C10	N9	sing	1.39Å	1.40Å
C3	C2	doub	1.35Å	1.34Å
C3	C4	sing	1.46Å	1.47Å
C2	C1	sing	1.51Å	1.48Å
C4	N5	doub	1.31Å	1.30Å
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	1.36Å
C13	H13	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
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)
C12	C13	C14	120.7°	120.4°
C13	C12	C11	120.6°	120.1°
C12	C13	H13	119.6°	119.8°
C13	C12	H12	119.7°	119.9°
C13	C14	C15	118.5°	120.2°
C13	C14	C16	122.8°	119.9°
C14	C13	H13	119.6°	119.8°
C12	C11	C10	118.5°	119.9°
C12	C11	C2	121.8°	120.3°
C11	C12	H12	119.7°	120.0°
C18	C17	C16	117.1°	119.0°
C17	C18	N19	120.8°	120.8°
C18	C17	H17	121.4°	120.4°
C17	C18	H18	119.6°	119.6°
C17	C16	C21	117.4°	118.2°
C17	C16	C14	118.7°	120.9°
C16	C17	H17	121.5°	120.6°
C20	C21	C16	122.2°	119.0°
C21	C20	N19	123.3°	120.9°
C20	C21	H21	118.9°	120.5°
C21	C20	H20	118.3°	119.5°
C21	C16	C14	123.9°	120.9°
C16	C21	H21	118.9°	120.5°
C14	C15	C10	120.5°	119.8°
C15	C14	C16	118.7°	119.9°
C14	C15	H15	119.8°	120.1°
C15	C10	C11	121.1°	119.6°
C15	C10	N9	120.7°	120.1°
C10	C15	H15	119.7°	120.1°
C18	N19	C20	119.2°	122.1°
N19	C18	H18	119.6°	119.6°
N19	C20	H20	118.3°	119.6°
C10	C11	C2	119.6°	119.7°
C11	C10	N9	118.2°	120.3°
C11	C2	C3	120.3°	119.4°
C11	C2	C1	118.5°	120.3°
C10	N9	C4	122.8°	120.4°
C10	N9	C7	132.3°	131.3°
C2	C3	C4	117.1°	119.9°
C3	C2	C1	121.1°	120.3°
C2	C3	H3	121.5°	120.1°
C3	C4	N5	124.5°	131.3°
C3	C4	N9	121.9°	120.4°
C4	C3	H3	121.4°	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	113.6°	108.3°
C4	N5	N6	109.7°	108.0°
C4	N9	C7	104.9°	108.3°
N6	C7	N9	102.9°	107.8°
N6	C7	O8	133.3°	126.1°
C7	N6	N5	109.0°	107.6°
C7	N6	H6	125.5°	126.2°
N9	C7	O8	123.9°	126.1°
N5	N6	H6	125.5°	126.2°
H11C	C1	H12C	109.5°	109.4°
H11C	C1	H13C	109.5°	109.5°
H12C	C1	H13C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	C14	H13	180.0°	179.6°
C13	C12	C11	H12	180.0°	180.0°
C12	C13	C14	C15	0.0°	0.0°
C12	C13	C14	C16	179.4°	180.0°
C13	C12	C11	C10	0.2°	0.0°
C13	C12	C11	C2	179.5°	180.0°
C14	C13	C12	C11	0.2°	0.0°
C13	C14	C16	C17	24.4°	0.0°
C13	C14	C16	C21	158.6°	180.0°
C13	C14	C15	C16	179.4°	180.0°
C13	C14	C15	C10	0.2°	0.0°
C14	C13	C12	H12	179.8°	180.0°
C13	C14	C15	H15	179.8°	180.0°
C12	C11	C10	C15	0.0°	0.0°
C12	C11	C10	C2	179.4°	180.0°
C12	C11	C10	N9	179.8°	180.0°
C12	C11	C2	C3	177.9°	180.0°
C12	C11	C2	C1	0.2°	0.0°
C11	C12	C13	H13	179.9°	179.6°
C18	C17	C16	H17	180.0°	179.8°
C18	C17	C16	C21	1.8°	0.0°
C17	C18	N19	H18	180.0°	179.9°
C17	C18	N19	C20	1.5°	0.0°
C18	C17	C16	C14	179.0°	180.0°
C17	C16	C21	C20	0.6°	0.0°
C17	C16	C21	C14	177.0°	180.0°
C17	C16	C14	C15	155.0°	180.0°
C16	C17	C18	N19	2.4°	0.0°
C16	C17	C18	H18	177.6°	179.9°
C17	C16	C21	H21	179.4°	180.0°
C20	C21	C16	H21	180.0°	180.0°
C21	C20	N19	C18	0.2°	0.0°
C21	C20	N19	H20	180.0°	180.0°
C20	C21	C16	C14	177.6°	180.0°
C21	C16	C14	C15	22.0°	0.0°
C16	C21	C20	N19	0.4°	0.0°
C21	C16	C17	H17	178.1°	179.8°
C16	C21	C20	H20	179.6°	180.0°
C14	C15	C10	H15	180.0°	179.9°
C14	C15	C10	C11	0.2°	0.0°
C14	C15	C10	N9	180.0°	180.0°
C15	C14	C13	H13	180.0°	179.7°
C10	C15	C14	C16	179.5°	180.0°
C15	C10	C11	N9	179.8°	180.0°
C15	C10	C11	C2	179.4°	180.0°
C15	C10	N9	C4	178.4°	180.0°
C15	C10	N9	C7	1.9°	0.0°
N19	C18	C17	H17	177.6°	179.8°
C18	N19	C20	H20	179.8°	180.0°
C20	N19	C18	H18	178.5°	179.9°
N19	C20	C21	H21	179.6°	180.0°
C16	C14	C13	H13	0.6°	0.4°
C14	C16	C17	H17	1.0°	0.2°
C14	C16	C21	H21	2.4°	0.0°
C16	C14	C15	H15	0.4°	0.1°
C10	C11	C2	C3	1.4°	0.0°
C10	C11	C2	C1	179.2°	180.0°
C11	C10	N9	C4	1.4°	0.0°
C11	C10	N9	C7	178.3°	180.0°
C10	C11	C12	H12	179.8°	180.0°
C11	C10	C15	H15	179.8°	179.9°
C2	C11	C10	N9	0.4°	0.0°
C11	C2	C3	C1	177.7°	180.0°
C11	C2	C3	C4	2.3°	0.1°
C2	C11	C12	H12	0.4°	0.0°
C11	C2	C3	H3	177.7°	179.9°
C11	C2	C1	H11C	106.2°	90.0°
C11	C2	C1	H12C	133.8°	150.1°
C11	C2	C1	H13C	13.8°	30.0°
C10	N9	C4	C3	0.5°	0.0°
C10	N9	C4	N5	179.9°	180.0°
C10	N9	C4	C7	179.8°	180.0°
C10	N9	C7	N6	179.6°	180.0°
C10	N9	C7	O8	1.4°	0.1°
N9	C10	C15	H15	0.0°	0.1°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	N5	178.0°	180.0°
C2	C3	C4	N9	1.4°	0.1°
C3	C2	C1	H11C	76.1°	90.0°
C3	C2	C1	H12C	43.9°	30.0°
C3	C2	C1	H13C	163.9°	150.0°
C4	C3	C2	C1	179.9°	179.9°
C3	C4	N5	N9	179.4°	179.9°
C3	C4	N9	C7	179.3°	180.0°
C3	C4	N5	N6	179.8°	180.0°
C1	C2	C3	H3	0.1°	0.1°
C2	C1	H11C	H12C	120.0°	120.0°
C2	C1	H11C	H13C	120.0°	120.0°
C2	C1	H12C	H13C	120.0°	120.1°
C4	N5	N6	C7	0.9°	0.1°
N5	C4	N9	C7	0.1°	0.0°
N5	C4	C3	H3	2.0°	0.1°
C4	N5	N6	H6	179.0°	180.0°
C4	N9	C7	N6	0.7°	0.0°
C4	N9	C7	O8	178.3°	179.9°
N9	C4	N5	N6	0.5°	0.1°
N9	C4	C3	H3	178.6°	179.9°
N6	C7	N9	O8	179.0°	179.9°
C7	N6	N5	H6	180.0°	180.0°
N9	C7	N6	N5	0.9°	0.0°
N9	C7	N6	H6	179.0°	180.0°
O8	C7	N6	N5	177.9°	180.0°
O8	C7	N6	H6	2.1°	0.1°
H13	C13	C12	H12	0.2°	0.3°
H17	C17	C18	H18	2.4°	0.3°
H21	C21	C20	H20	0.4°	0.0°
H11C	C1	H12C	H13C	120.0°	120.0°

Definition date:	2010-03-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2X8E