2CC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	CL1	sing	1.74Å	1.73Å
C17	C16	doub	1.39Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
C14	C15	doub	1.39Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C13	C14	sing	1.38Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C12	C13	doub	1.39Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C11	C12	sing	1.47Å	1.39Å	Aromatic
C12	C17	sing	1.40Å	1.39Å	Aromatic
N2	C17	sing	1.38Å	1.33Å	Aromatic
C18	N2	sing	1.36Å	1.33Å	Aromatic
C18	C11	doub	1.36Å	1.33Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C10	C11	sing	1.48Å	1.39Å	Aromatic
C7	C10	sing	1.42Å	1.39Å	Aromatic
C9	C10	doub	1.39Å	1.39Å	Aromatic
N1	C9	sing	1.37Å	1.33Å	Aromatic
C9	C26	sing	1.47Å	1.54Å
O28	C26	doub	1.22Å	1.25Å
C26	O27	sing	1.35Å	1.25Å
O27	HO27	sing	0.97Å	0.95Å
C8	N1	sing	1.37Å	1.33Å	Aromatic
C29	C8	sing	1.47Å	1.53Å
C8	C7	doub	1.39Å	1.39Å	Aromatic
O30	C29	doub	1.22Å	1.25Å
O32	C29	sing	1.35Å	1.25Å
O32	HO32	sing	0.97Å	0.95Å
C6	C7	sing	1.48Å	1.39Å	Aromatic
C5	C6	sing	1.47Å	1.39Å	Aromatic
C6	C19	doub	1.36Å	1.33Å	Aromatic
N3	C19	sing	1.36Å	1.33Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C20	N3	sing	1.38Å	1.33Å	Aromatic
C1	C20	doub	1.39Å	1.39Å	Aromatic
C5	C20	sing	1.40Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C3	C2	doub	1.39Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C2	C1	sing	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C1	CL2	sing	1.74Å	1.73Å
N2	HN2	sing	0.97Å	1.00Å
N1	HN1	sing	0.97Å	1.00Å
N3	HN3	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C16	C17	120.2°	120.1°
CL1	C16	C15	119.8°	120.0°
C17	C16	C15	119.9°	119.9°
C16	C17	C12	120.0°	119.4°
C16	C17	N2	132.5°	133.2°
C16	C15	C14	120.0°	120.6°
C16	C15	H15	120.0°	119.7°
C14	C15	H15	120.0°	119.7°
C15	C14	C13	120.2°	120.4°
C15	C14	H14	119.9°	119.8°
C13	C14	H14	119.9°	119.8°
C14	C13	C12	119.6°	119.7°
C14	C13	H13	120.2°	120.1°
C12	C13	H13	120.2°	120.2°
C13	C12	C11	133.7°	133.9°
C13	C12	C17	120.4°	120.1°
C11	C12	C17	105.8°	106.0°
C12	C11	C18	107.7°	106.6°
C12	C11	C10	123.6°	126.7°
C12	C17	N2	107.5°	107.4°
C17	N2	C18	109.6°	110.2°
C17	N2	HN2	125.2°	124.8°
N2	C18	C11	109.3°	109.8°
N2	C18	H18	125.4°	125.1°
C18	N2	HN2	125.2°	124.9°
C11	C18	H18	125.3°	125.0°
C18	C11	C10	128.7°	126.8°
C11	C10	C7	126.0°	126.5°
C11	C10	C9	128.0°	126.4°
C7	C10	C9	106.0°	107.1°
C10	C7	C8	106.1°	107.2°
C10	C7	C6	126.2°	126.4°
C10	C9	N1	109.9°	108.4°
C10	C9	C26	126.6°	125.8°
N1	C9	C26	123.4°	125.8°
C9	N1	C8	108.4°	109.1°
C9	N1	HN1	125.8°	125.5°
C9	C26	O28	117.2°	120.0°
C9	C26	O27	118.5°	120.0°
O28	C26	O27	124.3°	120.0°
C26	O27	HO27	109.5°	114.0°
N1	C8	C29	124.1°	125.8°
N1	C8	C7	109.6°	108.3°
C8	N1	HN1	125.8°	125.4°
C29	C8	C7	126.3°	125.9°
C8	C29	O30	117.3°	120.0°
C8	C29	O32	118.6°	120.0°
C8	C7	C6	127.7°	126.4°
O30	C29	O32	124.1°	120.0°
C29	O32	HO32	109.5°	114.1°
C7	C6	C5	123.6°	126.7°
C7	C6	C19	128.4°	126.6°
C5	C6	C19	108.0°	106.6°
C6	C5	C20	105.7°	106.1°
C6	C5	C4	133.9°	133.9°
C6	C19	N3	109.1°	109.7°
C6	C19	H19	125.5°	125.2°
N3	C19	H19	125.5°	125.1°
C19	N3	C20	109.6°	110.2°
C19	N3	HN3	125.2°	124.9°
N3	C20	C1	132.5°	133.2°
N3	C20	C5	107.7°	107.4°
C20	N3	HN3	125.2°	124.9°
C1	C20	C5	119.9°	119.4°
C20	C1	C2	120.0°	119.9°
C20	C1	CL2	119.9°	120.0°
C20	C5	C4	120.4°	120.0°
C5	C4	C3	119.6°	119.7°
C5	C4	H4	120.2°	120.2°
C3	C4	H4	120.2°	120.2°
C4	C3	C2	120.1°	120.4°
C4	C3	H3	119.9°	119.8°
C2	C3	H3	120.0°	119.8°
C3	C2	C1	120.0°	120.6°
C3	C2	H2	120.0°	119.7°
C1	C2	H2	120.0°	119.7°
C2	C1	CL2	120.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C16	C17	C15	179.4°	179.8°
CL1	C16	C15	C14	179.3°	180.0°
CL1	C16	C15	H15	0.7°	0.1°
CL1	C16	C17	C12	179.2°	179.7°
CL1	C16	C17	N2	1.8°	0.4°
C17	C16	C15	C14	0.1°	0.2°
C17	C16	C15	H15	179.9°	179.7°
C16	C17	C12	C13	0.2°	0.5°
C16	C17	C12	C11	179.2°	179.7°
C16	C17	C12	N2	179.2°	179.5°
C16	C17	N2	C18	179.0°	179.4°
C16	C17	N2	HN2	1.0°	0.7°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C13	0.0°	0.1°
C16	C15	C14	H14	180.0°	180.0°
C15	C16	C17	C12	0.2°	0.5°
C15	C16	C17	N2	178.7°	179.8°
C15	C14	C13	H14	180.0°	179.9°
C15	C14	C13	C12	0.0°	0.0°
C15	C14	C13	H13	180.0°	179.9°
H15	C15	C14	C13	180.0°	180.0°
H15	C15	C14	H14	0.0°	0.1°
C14	C13	C12	H13	180.0°	180.0°
C14	C13	C12	C11	178.7°	180.0°
C14	C13	C12	C17	0.1°	0.3°
H14	C14	C13	C12	180.0°	179.9°
H14	C14	C13	H13	0.0°	0.0°
C13	C12	C11	C17	178.8°	179.8°
C13	C12	C17	N2	179.0°	180.0°
C13	C12	C11	C18	178.7°	179.9°
C13	C12	C11	C10	1.7°	0.2°
H13	C13	C12	C11	1.3°	0.0°
H13	C13	C12	C17	179.9°	179.8°
C11	C12	C17	N2	0.0°	0.2°
C12	C11	C18	N2	0.1°	0.3°
C12	C11	C18	C10	179.5°	179.7°
C12	C11	C18	H18	179.9°	179.9°
C12	C11	C10	C7	131.2°	90.1°
C12	C11	C10	C9	48.3°	89.7°
C12	C17	N2	C18	0.0°	0.0°
C17	C12	C11	C18	0.0°	0.3°
C17	C12	C11	C10	179.5°	180.0°
C12	C17	N2	HN2	179.9°	180.0°
C17	N2	C18	HN2	180.0°	180.0°
C17	N2	C18	C11	0.1°	0.2°
C17	N2	C18	H18	179.9°	180.0°
N2	C18	C11	H18	180.0°	179.7°
N2	C18	C11	C10	179.5°	180.0°
C18	C11	C10	C7	49.4°	90.3°
C18	C11	C10	C9	131.1°	90.0°
C11	C18	N2	HN2	179.9°	179.7°
H18	C18	C11	C10	0.6°	0.2°
H18	C18	N2	HN2	0.1°	0.0°
C11	C10	C7	C9	179.6°	179.8°
C11	C10	C9	N1	178.6°	179.9°
C11	C10	C9	C26	6.1°	0.1°
C11	C10	C7	C8	178.7°	179.8°
C11	C10	C7	C6	0.6°	0.3°
C7	C10	C9	N1	1.0°	0.3°
C7	C10	C9	C26	174.3°	179.7°
C10	C7	C8	N1	0.5°	0.4°
C10	C7	C8	C29	178.5°	179.9°
C10	C7	C8	C6	178.0°	179.5°
C10	C7	C6	C5	122.4°	89.1°
C10	C7	C6	C19	56.1°	90.5°
C10	C9	N1	C26	175.4°	180.0°
C10	C9	C26	O28	177.6°	0.1°
C10	C9	C26	O27	3.4°	180.0°
C10	C9	N1	C8	0.7°	0.0°
C9	C10	C7	C8	0.9°	0.4°
C9	C10	C7	C6	178.9°	179.9°
C10	C9	N1	HN1	179.3°	180.0°
N1	C9	C26	O28	7.7°	179.9°
N1	C9	C26	O27	171.2°	0.0°
C9	N1	C8	HN1	180.0°	180.0°
C9	N1	C8	C29	179.1°	180.0°
C9	N1	C8	C7	0.1°	0.3°
C9	C26	O28	O27	178.9°	179.9°
C9	C26	O27	HO27	178.9°	179.9°
C26	C9	N1	C8	174.8°	180.0°
C26	C9	N1	HN1	5.2°	0.0°
O28	C26	O27	HO27	0.0°	0.0°
N1	C8	C29	C7	178.9°	179.6°
N1	C8	C29	O30	0.7°	180.0°
N1	C8	C29	O32	179.1°	0.0°
N1	C8	C7	C6	178.5°	179.9°
C8	C29	O30	O32	179.8°	180.0°
C8	C29	O32	HO32	179.9°	180.0°
C29	C8	C7	C6	0.5°	0.4°
C29	C8	N1	HN1	0.9°	0.0°
C7	C8	C29	O30	179.6°	0.3°
C7	C8	C29	O32	0.3°	179.6°
C8	C7	C6	C5	60.0°	90.3°
C8	C7	C6	C19	121.5°	90.1°
C7	C8	N1	HN1	179.9°	179.7°
O30	C29	O32	HO32	0.0°	0.1°
C7	C6	C5	C19	178.8°	179.7°
C7	C6	C19	N3	178.4°	180.0°
C7	C6	C19	H19	1.6°	0.1°
C7	C6	C5	C20	178.4°	179.8°
C7	C6	C5	C4	0.4°	0.0°
C5	C6	C19	N3	0.3°	0.3°
C5	C6	C19	H19	179.7°	179.8°
C6	C5	C20	N3	0.3°	0.5°
C6	C5	C20	C1	179.0°	179.9°
C6	C5	C20	C4	179.0°	179.8°
C6	C5	C4	C3	178.7°	180.0°
C6	C5	C4	H4	1.3°	0.0°
C6	C19	N3	H19	180.0°	179.9°
C6	C19	N3	C20	0.1°	0.0°
C19	C6	C5	C20	0.4°	0.5°
C19	C6	C5	C4	179.2°	179.7°
C6	C19	N3	HN3	179.9°	179.9°
C19	N3	C20	HN3	180.0°	179.9°
C19	N3	C20	C1	179.1°	179.9°
C19	N3	C20	C5	0.1°	0.3°
H19	C19	N3	C20	179.9°	179.9°
H19	C19	N3	HN3	0.1°	0.0°
N3	C20	C1	C5	179.1°	179.5°
N3	C20	C5	C4	179.3°	179.7°
N3	C20	C1	C2	179.2°	179.2°
N3	C20	C1	CL2	0.1°	0.2°
C1	C20	C5	C4	0.0°	0.0°
C20	C1	C2	C3	0.1°	0.6°
C20	C1	C2	CL2	179.1°	179.4°
C20	C1	C2	H2	179.9°	179.8°
C1	C20	N3	HN3	0.9°	0.2°
C20	C5	C4	C3	0.1°	0.2°
C20	C5	C4	H4	179.9°	179.8°
C5	C20	C1	C2	0.1°	0.4°
C5	C20	C1	CL2	179.0°	179.8°
C5	C20	N3	HN3	179.9°	179.8°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	0.1°	0.0°
C5	C4	C3	H3	179.9°	180.0°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	C1	0.0°	0.4°
C4	C3	C2	H2	180.0°	180.0°
H4	C4	C3	C2	179.9°	180.0°
H4	C4	C3	H3	0.1°	0.0°
C3	C2	C1	H2	180.0°	179.6°
C3	C2	C1	CL2	179.0°	180.0°
H3	C3	C2	C1	179.9°	179.6°
H3	C3	C2	H2	0.0°	0.0°
H2	C2	C1	CL2	1.0°	0.4°

Definition date:	2009-04-13
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3A1L