7AC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	C21	sing	1.41Å	1.42Å	Aromatic
C5	N4	sing	1.36Å	1.36Å	Aromatic
C6	C7	sing	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.43Å	1.44Å
C7	C10	doub	1.41Å	1.41Å	Aromatic
C8	N9	trip	1.14Å	1.14Å
C10	C11	sing	1.48Å	1.47Å	Aromatic
C10	C18	sing	1.39Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C21	N2	sing	1.38Å	1.40Å	Aromatic
C21	C18	doub	1.39Å	1.40Å	Aromatic
C1	N2	sing	1.46Å	1.46Å
N2	C3	sing	1.36Å	1.36Å	Aromatic
C3	N4	doub	1.30Å	1.30Å	Aromatic
C11	C12	sing	1.39Å	1.39Å	Aromatic
C11	C16	doub	1.40Å	1.41Å	Aromatic
C16	CL17	sing	1.74Å	1.74Å
C18	C19	sing	1.51Å	1.51Å
C19	N20	sing	1.47Å	1.47Å
C6	H6	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C19	H19	sing	1.09Å	1.10Å
C19	H19A	sing	1.09Å	1.10Å
N20	HN20	sing	1.01Å	1.00Å
N20	HN2A	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	C21	120.1°	119.8°
C6	C5	N4	132.5°	133.3°
C5	C6	C7	120.1°	119.9°
C5	C6	H6	119.9°	120.1°
C21	C5	N4	107.4°	106.9°
C5	C21	N2	105.0°	106.0°
C5	C21	C18	119.5°	120.3°
C5	N4	C3	109.7°	109.6°
C6	C7	C8	121.0°	120.0°
C6	C7	C10	119.8°	120.0°
C7	C6	H6	120.0°	120.0°
C8	C7	C10	119.3°	119.9°
C7	C8	N9	178.4°	180.0°
C7	C10	C11	116.1°	120.0°
C7	C10	C18	120.9°	120.0°
C11	C10	C18	122.8°	120.0°
C10	C11	C12	124.5°	120.2°
C10	C11	C16	115.8°	120.1°
C10	C18	C21	119.6°	120.0°
C10	C18	C19	119.5°	120.1°
C12	C13	C14	121.8°	120.2°
C13	C12	C11	118.2°	119.9°
C12	C13	H13	119.1°	119.9°
C13	C12	H12	120.9°	120.1°
C13	C14	C15	120.0°	120.3°
C14	C13	H13	119.1°	120.0°
C13	C14	H14	120.0°	119.8°
C14	C15	C16	118.9°	120.1°
C14	C15	H15	120.5°	119.9°
C15	C14	H14	120.0°	119.9°
C15	C16	C11	121.5°	119.8°
C15	C16	CL17	118.3°	120.1°
C16	C15	H15	120.5°	119.9°
N2	C21	C18	135.5°	133.7°
C21	N2	C1	127.7°	126.4°
C21	N2	C3	107.6°	107.3°
C21	C18	C19	120.9°	120.0°
C1	N2	C3	124.7°	126.3°
N2	C1	H1	109.5°	109.5°
N2	C1	H1A	109.5°	109.5°
N2	C1	H1B	109.4°	109.4°
N2	C3	N4	110.3°	110.2°
N2	C3	H3	124.8°	124.9°
N4	C3	H3	124.8°	124.9°
C12	C11	C16	119.6°	119.7°
C11	C12	H12	120.9°	120.1°
C11	C16	CL17	120.2°	120.1°
C18	C19	N20	107.5°	109.5°
C18	C19	H19	110.2°	109.5°
C18	C19	H19A	110.6°	109.5°
N20	C19	H19	110.1°	109.5°
N20	C19	H19A	110.5°	109.5°
C19	N20	HN20	109.5°	111.0°
C19	N20	HN2A	109.5°	111.0°
H1	C1	H1A	109.5°	109.5°
H1	C1	H1B	109.4°	109.5°
H1A	C1	H1B	109.5°	109.5°
H19	C19	H19A	108.0°	109.5°
HN20	N20	HN2A	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	C21	N4	179.9°	179.7°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	179.9°	180.0°
C5	C6	C7	C10	1.0°	0.1°
C6	C5	C21	N2	179.9°	180.0°
C6	C5	C21	C18	0.2°	0.1°
C6	C5	N4	C3	179.4°	179.9°
C21	C5	C6	C7	0.1°	0.1°
C5	C21	C18	C10	0.3°	0.1°
C5	C21	N2	C18	179.8°	179.9°
C5	C21	N2	C1	179.6°	180.0°
C5	C21	N2	C3	0.5°	0.0°
C21	C5	N4	C3	0.4°	0.4°
C5	C21	C18	C19	179.5°	180.0°
C21	C5	C6	H6	179.9°	180.0°
N4	C5	C6	C7	179.8°	179.7°
N4	C5	C21	N2	0.0°	0.3°
N4	C5	C21	C18	179.9°	179.8°
C5	N4	C3	N2	0.7°	0.4°
N4	C5	C6	H6	0.3°	0.3°
C5	N4	C3	H3	179.2°	179.8°
C6	C7	C8	C10	179.1°	179.9°
C6	C7	C8	N9	175.6°	8.5°
C6	C7	C10	C11	176.9°	180.0°
C6	C7	C10	C18	1.5°	0.1°
C8	C7	C10	C11	3.9°	0.1°
C8	C7	C10	C18	179.3°	180.0°
C8	C7	C6	H6	0.1°	0.0°
C10	C7	C8	N9	3.5°	171.6°
C7	C10	C11	C18	175.3°	179.9°
C7	C10	C18	C21	1.2°	0.1°
C7	C10	C11	C12	80.1°	90.0°
C7	C10	C11	C16	96.2°	90.1°
C7	C10	C18	C19	178.6°	180.0°
C10	C7	C6	H6	179.0°	180.0°
C10	C11	C12	C13	178.0°	180.0°
C10	C11	C16	C15	178.7°	180.0°
C11	C10	C18	C21	176.3°	180.0°
C10	C11	C12	C16	176.2°	179.9°
C10	C11	C16	CL17	2.8°	0.1°
C11	C10	C18	C19	3.5°	0.1°
C10	C11	C12	H12	2.0°	0.0°
C10	C18	C21	N2	179.5°	180.0°
C10	C18	C21	C19	179.8°	179.9°
C18	C10	C11	C12	104.6°	89.9°
C18	C10	C11	C16	79.1°	90.0°
C10	C18	C19	N20	97.8°	97.9°
C10	C18	C19	H19	142.2°	142.2°
C10	C18	C19	H19A	22.9°	22.2°
C12	C13	C14	H13	180.0°	179.7°
C12	C13	C14	C15	0.5°	0.1°
C13	C12	C11	H12	180.0°	180.0°
C13	C12	C11	C16	1.8°	0.0°
C12	C13	C14	H14	179.5°	180.0°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.2°	0.1°
C14	C13	C12	C11	0.5°	0.0°
C13	C14	C15	H15	179.8°	180.0°
C14	C13	C12	H12	179.5°	180.0°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C11	1.1°	0.0°
C14	C15	C16	CL17	179.7°	180.0°
C15	C14	C13	H13	179.5°	179.7°
C15	C16	C11	C12	2.1°	0.0°
C15	C16	C11	CL17	178.5°	179.9°
C16	C15	C14	H14	179.8°	180.0°
C21	N2	C1	C3	179.9°	180.0°
C21	N2	C3	N4	0.8°	0.2°
N2	C21	C18	C19	0.7°	0.1°
C21	N2	C1	H1	50.9°	83.4°
C21	N2	C1	H1A	69.1°	156.5°
C21	N2	C1	H1B	170.8°	36.5°
C21	N2	C3	H3	179.2°	180.0°
C18	C21	N2	C1	0.2°	0.0°
C18	C21	N2	C3	179.7°	179.9°
C21	C18	C19	N20	82.0°	82.2°
C21	C18	C19	H19	38.0°	37.8°
C21	C18	C19	H19A	157.3°	157.8°
C1	N2	C3	N4	179.3°	179.8°
N2	C1	H1	H1A	120.0°	120.1°
N2	C1	H1	H1B	119.9°	120.0°
N2	C1	H1A	H1B	120.0°	120.0°
C1	N2	C3	H3	0.7°	0.0°
N2	C3	N4	H3	180.0°	179.8°
C3	N2	C1	H1	129.2°	96.5°
C3	N2	C1	H1A	110.8°	23.5°
C3	N2	C1	H1B	9.2°	143.5°
C12	C11	C16	CL17	179.3°	180.0°
C11	C12	C13	H13	179.5°	179.7°
C11	C16	C15	H15	178.9°	179.9°
C16	C11	C12	H12	178.2°	179.9°
CL17	C16	C15	H15	0.3°	0.0°
C18	C19	N20	H19	120.0°	120.0°
C18	C19	N20	H19A	120.7°	120.0°
C18	C19	H19	H19A	120.8°	120.0°
C18	C19	N20	HN20	172.4°	180.0°
C18	C19	N20	HN2A	67.5°	56.1°
N20	C19	H19	H19A	120.8°	120.0°
C19	N20	HN20	HN2A	120.0°	123.9°
H13	C13	C12	H12	0.6°	0.3°
H13	C13	C14	H14	0.5°	0.3°
H15	C15	C14	H14	0.2°	0.1°
H1	C1	H1A	H1B	120.0°	120.0°
H19	C19	N20	HN20	52.4°	60.0°
H19	C19	N20	HN2A	172.4°	176.1°
H19A	C19	N20	HN20	66.8°	60.0°
H19A	C19	N20	HN2A	53.2°	63.9°

Definition date:	2008-02-27
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3CCC