L23

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL21	C17	sing	1.74Å	1.79Å
C17	C20	sing	1.38Å	1.39Å	Aromatic
C17	C15	doub	1.38Å	1.39Å	Aromatic
C20	C22	doub	1.38Å	1.40Å	Aromatic
C22	C18	sing	1.38Å	1.39Å	Aromatic
C18	C16	doub	1.38Å	1.39Å	Aromatic
C16	CL19	sing	1.74Å	1.79Å
C16	C15	sing	1.38Å	1.39Å	Aromatic
C15	C11	sing	1.51Å	1.51Å
C11	N7	sing	1.47Å	1.46Å
N7	C3	sing	1.36Å	1.34Å	Aromatic
N7	C8	sing	1.36Å	1.35Å	Aromatic
C3	C1	doub	1.36Å	1.39Å	Aromatic
C8	C12	sing	1.51Å	1.51Å
C8	N4	doub	1.30Å	1.34Å	Aromatic
N4	C1	sing	1.35Å	1.34Å	Aromatic
C1	C2	sing	1.48Å	1.49Å	Aromatic
C2	C6	sing	1.40Å	1.40Å	Aromatic
C2	N5	doub	1.33Å	1.35Å	Aromatic
C6	C10	doub	1.38Å	1.39Å	Aromatic
C10	N13	sing	1.32Å	1.34Å	Aromatic
N13	C9	doub	1.32Å	1.36Å	Aromatic
C9	N5	sing	1.32Å	1.36Å	Aromatic
C9	N14	sing	1.38Å	1.35Å
C20	H20	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C12	H123	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
N14	H141	sing	0.97Å	1.00Å
N14	H142	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL21	C17	C20	119.1°	120.1°
CL21	C17	C15	120.5°	120.0°
C20	C17	C15	120.3°	120.0°
C17	C20	C22	119.7°	120.1°
C17	C20	H20	120.1°	120.0°
C17	C15	C16	119.6°	120.0°
C17	C15	C11	121.1°	120.0°
C20	C22	C18	120.1°	120.0°
C22	C20	H20	120.1°	120.0°
C20	C22	H22	120.0°	120.0°
C22	C18	C16	119.7°	120.0°
C18	C22	H22	120.0°	120.0°
C22	C18	H18	120.2°	120.0°
C18	C16	CL19	119.8°	120.0°
C18	C16	C15	120.6°	120.0°
C16	C18	H18	120.2°	120.0°
CL19	C16	C15	119.6°	120.0°
C16	C15	C11	119.3°	120.0°
C15	C11	N7	113.6°	109.5°
C15	C11	H111	108.1°	109.4°
C15	C11	H112	107.2°	109.4°
C11	N7	C3	125.5°	126.3°
C11	N7	C8	125.7°	126.3°
N7	C11	H111	108.1°	109.5°
N7	C11	H112	107.2°	109.5°
C3	N7	C8	108.8°	107.4°
N7	C3	C1	107.0°	106.7°
N7	C3	H3	126.5°	126.6°
N7	C8	C12	128.0°	125.6°
N7	C8	N4	108.4°	108.9°
C3	C1	N4	107.5°	107.8°
C3	C1	C2	128.1°	126.1°
C1	C3	H3	126.5°	126.6°
C12	C8	N4	123.7°	125.5°
C8	C12	H121	109.5°	109.5°
C8	C12	H122	109.5°	109.5°
C8	C12	H123	109.4°	109.5°
C8	N4	C1	108.3°	109.2°
N4	C1	C2	124.4°	126.1°
C1	C2	C6	121.5°	120.5°
C1	C2	N5	118.5°	120.5°
C6	C2	N5	120.0°	119.0°
C2	C6	C10	118.3°	118.5°
C2	C6	H6	120.9°	120.8°
C2	N5	C9	120.5°	120.6°
C6	C10	N13	119.9°	119.3°
C10	C6	H6	120.8°	120.7°
C6	C10	H10	120.0°	120.3°
C10	N13	C9	121.1°	121.0°
N13	C10	H10	120.1°	120.4°
N13	C9	N5	120.2°	121.7°
N13	C9	N14	120.6°	119.1°
N5	C9	N14	119.2°	119.2°
C9	N14	H141	109.5°	120.0°
C9	N14	H142	109.5°	120.0°
H111	C11	H112	112.8°	109.5°
H121	C12	H122	109.5°	109.4°
H121	C12	H123	109.5°	109.5°
H122	C12	H123	109.5°	109.5°
H141	N14	H142	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL21	C17	C20	C15	179.5°	179.7°
CL21	C17	C20	C22	179.9°	180.0°
CL21	C17	C15	C16	180.0°	179.7°
CL21	C17	C15	C11	0.8°	0.1°
CL21	C17	C20	H20	0.0°	0.0°
C17	C20	C22	H20	180.0°	180.0°
C17	C20	C22	C18	0.4°	0.0°
C20	C17	C15	C16	0.5°	0.6°
C20	C17	C15	C11	179.7°	179.8°
C17	C20	C22	H22	179.7°	180.0°
C15	C17	C20	C22	0.6°	0.3°
C17	C15	C16	C18	0.2°	0.6°
C17	C15	C16	CL19	179.8°	179.7°
C17	C15	C16	C11	179.2°	179.6°
C17	C15	C11	N7	71.0°	85.7°
C15	C17	C20	H20	179.4°	179.7°
C17	C15	C11	H111	169.0°	154.2°
C17	C15	C11	H112	47.1°	34.3°
C20	C22	C18	H22	180.0°	180.0°
C20	C22	C18	C16	0.1°	0.1°
C20	C22	C18	H18	179.9°	179.9°
C22	C18	C16	H18	180.0°	179.9°
C22	C18	C16	CL19	179.6°	180.0°
C22	C18	C16	C15	0.0°	0.4°
C18	C22	C20	H20	179.6°	180.0°
C18	C16	CL19	C15	179.6°	179.6°
C18	C16	C15	C11	179.4°	179.7°
C16	C18	C22	H22	179.9°	180.0°
CL19	C16	C15	C11	1.0°	0.1°
CL19	C16	C18	H18	0.4°	0.1°
C16	C15	C11	N7	109.8°	93.9°
C15	C16	C18	H18	180.0°	179.7°
C16	C15	C11	H111	10.2°	26.1°
C16	C15	C11	H112	132.1°	146.0°
C15	C11	N7	H111	120.0°	120.0°
C15	C11	N7	H112	118.2°	120.0°
C15	C11	N7	C3	47.1°	5.7°
C15	C11	N7	C8	134.1°	174.7°
C15	C11	H111	H112	118.3°	119.9°
C11	N7	C3	C8	179.0°	179.7°
C11	N7	C3	C1	179.4°	179.9°
C11	N7	C8	C12	0.7°	0.1°
C11	N7	C8	N4	179.5°	180.0°
N7	C11	H111	H112	118.3°	120.0°
C11	N7	C3	H3	0.6°	0.0°
N7	C3	C1	H3	180.0°	180.0°
C3	N7	C8	C12	179.7°	179.8°
C3	N7	C8	N4	0.5°	0.3°
N7	C3	C1	N4	0.2°	0.1°
N7	C3	C1	C2	179.5°	180.0°
C3	N7	C11	H111	73.0°	114.3°
C3	N7	C11	H112	165.2°	125.6°
C8	N7	C3	C1	0.4°	0.2°
N7	C8	C12	N4	179.8°	179.9°
N7	C8	N4	C1	0.4°	0.2°
C8	N7	C11	H111	105.8°	65.3°
C8	N7	C11	H112	16.0°	54.7°
C8	N7	C3	H3	179.6°	179.7°
N7	C8	C12	H121	88.9°	94.9°
N7	C8	C12	H122	151.1°	145.2°
N7	C8	C12	H123	31.1°	25.2°
C3	C1	N4	C8	0.1°	0.0°
C3	C1	N4	C2	179.7°	179.9°
C3	C1	C2	C6	6.7°	180.0°
C3	C1	C2	N5	174.0°	0.3°
C12	C8	N4	C1	179.8°	179.9°
C8	C12	H121	H122	120.0°	119.9°
C8	C12	H121	H123	120.0°	120.0°
C8	C12	H122	H123	120.0°	120.0°
C8	N4	C1	C2	179.8°	179.9°
N4	C8	C12	H121	90.9°	85.1°
N4	C8	C12	H122	29.1°	34.9°
N4	C8	C12	H123	149.1°	154.9°
N4	C1	C2	C6	172.9°	0.2°
N4	C1	C2	N5	6.4°	179.9°
N4	C1	C3	H3	179.8°	179.8°
C1	C2	C6	N5	179.3°	179.7°
C1	C2	C6	C10	179.4°	180.0°
C1	C2	N5	C9	179.5°	179.8°
C2	C1	C3	H3	0.5°	0.1°
C1	C2	C6	H6	0.6°	0.1°
C2	C6	C10	H6	180.0°	179.9°
C2	C6	C10	N13	0.2°	0.0°
C6	C2	N5	C9	0.1°	0.5°
C2	C6	C10	H10	179.8°	180.0°
N5	C2	C6	C10	0.1°	0.3°
C2	N5	C9	N13	0.1°	0.5°
C2	N5	C9	N14	179.9°	179.8°
N5	C2	C6	H6	179.9°	179.8°
C6	C10	N13	H10	180.0°	180.0°
C6	C10	N13	C9	0.5°	0.0°
C10	N13	C9	N5	0.4°	0.3°
C10	N13	C9	N14	179.6°	180.0°
N13	C10	C6	H6	179.8°	179.9°
N13	C9	N5	N14	180.0°	179.7°
C9	N13	C10	H10	179.5°	180.0°
N13	C9	N14	H141	56.4°	0.1°
N13	C9	N14	H142	63.7°	180.0°
N5	C9	N14	H141	123.7°	179.8°
N5	C9	N14	H142	116.3°	0.3°
C9	N14	H141	H142	120.0°	179.9°
H20	C20	C22	H22	0.3°	0.0°
H22	C22	C18	H18	0.1°	0.1°
H121	C12	H122	H123	120.0°	120.1°
H6	C6	C10	H10	0.2°	0.1°

Definition date:	2008-12-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2W71