C52

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	doub	1.38Å	1.40Å	Aromatic
C8	C3	sing	1.40Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C3	C2	doub	1.42Å	1.40Å	Aromatic
C3	C4	sing	1.41Å	1.40Å	Aromatic
C4	N2	doub	1.32Å	1.33Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
N2	C1	sing	1.33Å	1.35Å	Aromatic
N1	C1	doub	1.32Å	1.35Å	Aromatic
C1	N3	sing	1.38Å	1.33Å
N3	HN3	sing	0.97Å	1.00Å
N3	HN3A	sing	0.97Å	1.00Å
C2	N1	sing	1.34Å	1.35Å	Aromatic
C5	C2	sing	1.40Å	1.40Å	Aromatic
C6	C5	doub	1.36Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C7	C6	sing	1.41Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C9	C7	sing	1.48Å	1.41Å
C10	C9	sing	1.42Å	1.40Å
C9	C13	doub	1.39Å	1.41Å
N4	C10	sing	1.35Å	1.42Å
O1	C10	doub	1.22Å	1.23Å
C12	C13	sing	1.40Å	1.39Å
C13	C14	sing	1.51Å	1.54Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
C11	C12	doub	1.35Å	1.39Å
C12	H12	sing	1.08Å	1.08Å
N4	C11	sing	1.36Å	1.40Å
C11	H11	sing	1.08Å	1.08Å
C15	N4	sing	1.40Å	1.41Å
C16	C15	doub	1.39Å	1.40Å	Aromatic
C20	C15	sing	1.39Å	1.40Å	Aromatic
C17	C16	sing	1.38Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C19	C20	doub	1.38Å	1.39Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C18	C19	sing	1.38Å	1.39Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C18	C17	doub	1.38Å	1.39Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C21	C17	sing	1.51Å	1.53Å
F2	C21	sing	1.40Å	1.33Å
F3	C21	sing	1.40Å	1.33Å
C21	F1	sing	1.40Å	1.33Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C8	C3	120.4°	119.3°
C7	C8	H8	119.8°	120.4°
C8	C7	C6	119.4°	120.5°
C8	C7	C9	120.1°	119.8°
C3	C8	H8	119.8°	120.3°
C8	C3	C2	120.2°	119.7°
C8	C3	C4	121.1°	121.9°
C2	C3	C4	118.8°	118.4°
C3	C2	N1	118.8°	118.6°
C3	C2	C5	120.0°	119.6°
C3	C4	N2	120.1°	118.5°
C3	C4	H4	120.0°	120.8°
N2	C4	H4	120.0°	120.7°
C4	N2	C1	120.6°	121.5°
N2	C1	N1	120.9°	122.7°
N2	C1	N3	119.5°	118.6°
N1	C1	N3	119.6°	118.7°
C1	N1	C2	120.9°	120.3°
C1	N3	HN3	109.5°	120.0°
C1	N3	HN3A	109.5°	120.0°
HN3	N3	HN3A	109.5°	120.0°
N1	C2	C5	121.2°	121.8°
C2	C5	C6	119.8°	120.0°
C2	C5	H5	120.1°	120.0°
C6	C5	H5	120.1°	120.0°
C5	C6	C7	120.3°	120.9°
C5	C6	H6	119.9°	119.6°
C7	C6	H6	119.8°	119.5°
C6	C7	C9	120.5°	119.7°
C7	C9	C10	121.0°	120.5°
C7	C9	C13	120.3°	120.5°
C10	C9	C13	118.7°	118.9°
C9	C10	N4	120.2°	119.8°
C9	C10	O1	120.0°	120.0°
C9	C13	C12	120.8°	119.0°
C9	C13	C14	122.4°	120.4°
N4	C10	O1	119.8°	120.1°
C10	N4	C11	119.8°	121.0°
C10	N4	C15	121.5°	119.5°
C12	C13	C14	116.7°	120.5°
C13	C12	C11	120.5°	120.1°
C13	C12	H12	119.8°	120.0°
C13	C14	H14	109.5°	109.5°
C13	C14	H14A	109.4°	109.4°
C13	C14	H14B	109.5°	109.5°
H14	C14	H14A	109.5°	109.5°
H14	C14	H14B	109.4°	109.5°
H14A	C14	H14B	109.5°	109.4°
C11	C12	H12	119.7°	120.0°
C12	C11	N4	119.9°	121.1°
C12	C11	H11	120.1°	119.4°
N4	C11	H11	120.1°	119.5°
C11	N4	C15	118.7°	119.5°
N4	C15	C16	122.0°	120.1°
N4	C15	C20	118.7°	120.0°
C16	C15	C20	119.3°	119.9°
C15	C16	C17	119.9°	119.9°
C15	C16	H16	120.0°	120.1°
C15	C20	C19	120.8°	119.9°
C15	C20	H20	119.6°	120.1°
C17	C16	H16	120.0°	120.0°
C16	C17	C18	120.3°	120.0°
C16	C17	C21	120.6°	120.0°
C19	C20	H20	119.6°	120.0°
C20	C19	C18	119.6°	120.1°
C20	C19	H19	120.2°	119.9°
C18	C19	H19	120.2°	120.0°
C19	C18	C17	120.2°	120.2°
C19	C18	H18	119.9°	119.9°
C17	C18	H18	119.9°	119.9°
C18	C17	C21	119.1°	120.0°
C17	C21	F2	109.8°	109.5°
C17	C21	F3	108.2°	109.5°
C17	C21	F1	110.6°	109.5°
F2	C21	F3	110.1°	109.5°
F2	C21	F1	109.3°	109.5°
F3	C21	F1	108.9°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C8	C3	H8	180.0°	179.7°
C7	C8	C3	C2	0.1°	0.3°
C7	C8	C3	C4	179.7°	179.7°
C8	C7	C6	C5	0.1°	0.7°
C8	C7	C6	C9	179.2°	179.4°
C8	C7	C6	H6	179.9°	179.7°
C8	C7	C9	C10	108.6°	64.7°
C8	C7	C9	C13	71.6°	115.0°
C8	C3	C2	C4	179.9°	179.9°
C8	C3	C4	N2	179.9°	180.0°
C8	C3	C4	H4	0.1°	0.1°
C8	C3	C2	N1	179.8°	180.0°
C8	C3	C2	C5	0.3°	0.1°
C3	C8	C7	C6	0.3°	0.6°
C3	C8	C7	C9	179.0°	180.0°
H8	C8	C3	C2	179.9°	180.0°
H8	C8	C3	C4	0.2°	0.0°
H8	C8	C7	C6	179.8°	179.7°
H8	C8	C7	C9	1.0°	0.3°
C2	C3	C4	N2	0.0°	0.1°
C2	C3	C4	H4	180.0°	180.0°
C3	C2	N1	C1	0.1°	0.1°
C3	C2	N1	C5	179.6°	179.9°
C3	C2	C5	C6	0.6°	0.0°
C3	C2	C5	H5	179.4°	180.0°
C3	C4	N2	H4	180.0°	179.9°
C3	C4	N2	C1	0.3°	0.0°
C4	C3	C2	N1	0.3°	0.1°
C4	C3	C2	C5	179.8°	180.0°
C4	N2	C1	N1	0.4°	0.0°
C4	N2	C1	N3	179.6°	180.0°
H4	C4	N2	C1	179.7°	180.0°
N2	C1	N1	N3	180.0°	180.0°
N2	C1	N3	HN3	81.4°	0.0°
N2	C1	N3	HN3A	38.6°	180.0°
N2	C1	N1	C2	0.2°	0.0°
N1	C1	N3	HN3	98.6°	180.0°
N1	C1	N3	HN3A	141.4°	0.0°
C1	N1	C2	C5	179.7°	180.0°
C1	N3	HN3	HN3A	120.0°	180.0°
N3	C1	N1	C2	179.8°	179.9°
N1	C2	C5	C6	179.9°	179.9°
N1	C2	C5	H5	0.1°	0.1°
C2	C5	C6	H5	180.0°	180.0°
C2	C5	C6	C7	0.5°	0.3°
C2	C5	C6	H6	179.5°	180.0°
C5	C6	C7	H6	180.0°	179.7°
C5	C6	C7	C9	179.3°	179.9°
H5	C5	C6	C7	179.5°	179.7°
H5	C5	C6	H6	0.4°	0.0°
C6	C7	C9	C10	72.1°	115.9°
C6	C7	C9	C13	107.6°	64.4°
H6	C6	C7	C9	0.7°	0.3°
C7	C9	C10	C13	179.8°	179.7°
C7	C9	C10	N4	179.8°	180.0°
C7	C9	C10	O1	0.3°	0.0°
C7	C9	C13	C12	180.0°	180.0°
C7	C9	C13	C14	0.2°	0.1°
C9	C10	N4	O1	179.5°	180.0°
C10	C9	C13	C12	0.3°	0.3°
C10	C9	C13	C14	179.9°	179.8°
C9	C10	N4	C11	0.5°	0.0°
C9	C10	N4	C15	179.4°	180.0°
C13	C9	C10	N4	0.5°	0.3°
C13	C9	C10	O1	180.0°	179.7°
C9	C13	C12	C14	179.8°	179.9°
C9	C13	C14	H14	174.8°	90.0°
C9	C13	C14	H14A	65.2°	150.0°
C9	C13	C14	H14B	54.8°	30.1°
C9	C13	C12	C11	0.0°	0.0°
C9	C13	C12	H12	180.0°	180.0°
C10	N4	C11	C12	0.2°	0.2°
C10	N4	C11	C15	179.0°	180.0°
C10	N4	C11	H11	179.8°	180.0°
C10	N4	C15	C16	50.0°	89.8°
C10	N4	C15	C20	129.8°	89.9°
O1	C10	N4	C11	180.0°	180.0°
O1	C10	N4	C15	1.1°	0.1°
C12	C13	C14	H14	5.4°	89.9°
C12	C13	C14	H14A	114.6°	30.1°
C12	C13	C14	H14B	125.4°	150.0°
C13	C12	C11	H12	180.0°	180.0°
C13	C12	C11	N4	0.0°	0.2°
C13	C12	C11	H11	180.0°	180.0°
C13	C14	H14	H14A	120.0°	120.0°
C13	C14	H14	H14B	120.0°	120.1°
C13	C14	H14A	H14B	120.0°	120.0°
C14	C13	C12	C11	179.8°	180.0°
C14	C13	C12	H12	0.2°	0.1°
H14	C14	H14A	H14B	120.0°	120.0°
C12	C11	N4	H11	180.0°	179.8°
C12	C11	N4	C15	179.2°	179.8°
H12	C12	C11	N4	180.0°	179.7°
H12	C12	C11	H11	0.0°	0.0°
C11	N4	C15	C16	131.0°	90.2°
C11	N4	C15	C20	49.1°	90.2°
H11	C11	N4	C15	0.8°	0.0°
N4	C15	C16	C20	179.8°	179.7°
N4	C15	C16	C17	179.9°	180.0°
N4	C15	C16	H16	0.1°	0.0°
N4	C15	C20	C19	180.0°	179.9°
N4	C15	C20	H20	0.0°	0.0°
C15	C16	C17	H16	180.0°	180.0°
C16	C15	C20	C19	0.1°	0.3°
C16	C15	C20	H20	179.9°	179.7°
C15	C16	C17	C18	0.0°	0.0°
C15	C16	C17	C21	179.6°	179.7°
C20	C15	C16	C17	0.0°	0.3°
C20	C15	C16	H16	180.0°	179.7°
C15	C20	C19	H20	180.0°	180.0°
C15	C20	C19	C18	0.3°	0.0°
C15	C20	C19	H19	179.7°	180.0°
C16	C17	C18	C19	0.2°	0.2°
C16	C17	C18	C21	179.6°	179.8°
C16	C17	C18	H18	179.8°	180.0°
C16	C17	C21	F2	144.1°	59.7°
C16	C17	C21	F3	95.8°	60.2°
C16	C17	C21	F1	23.4°	179.7°
H16	C16	C17	C18	180.0°	180.0°
H16	C16	C17	C21	0.4°	0.3°
C20	C19	C18	H19	180.0°	180.0°
C20	C19	C18	C17	0.3°	0.2°
C20	C19	C18	H18	179.7°	180.0°
H20	C20	C19	C18	179.7°	180.0°
H20	C20	C19	H19	0.3°	0.1°
C19	C18	C17	H18	180.0°	179.8°
C19	C18	C17	C21	179.8°	180.0°
H19	C19	C18	C17	179.7°	179.8°
H19	C19	C18	H18	0.3°	0.0°
C18	C17	C21	F2	36.3°	120.1°
C18	C17	C21	F3	83.9°	120.0°
C18	C17	C21	F1	157.0°	0.1°
H18	C18	C17	C21	0.2°	0.2°
C17	C21	F2	F3	119.0°	120.0°
C17	C21	F2	F1	121.4°	120.0°
C17	C21	F3	F1	120.2°	120.0°
F2	C21	F3	F1	119.8°	120.0°

Definition date:	2008-04-01
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3CPC