KK3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N4	C2	sing	1.38Å	1.39Å
C2	N3	doub	1.33Å	1.39Å	Aromatic
C2	N1	sing	1.32Å	1.35Å	Aromatic
N3	C4	sing	1.33Å	1.37Å	Aromatic
C1	C3	sing	1.53Å	1.52Å
C1	N2	sing	1.47Å	1.51Å
N1	C6	doub	1.33Å	1.35Å	Aromatic
C3	C7	sing	1.53Å	1.54Å
C4	N2	sing	1.39Å	1.41Å
C4	C5	doub	1.39Å	1.43Å	Aromatic
N2	C10	sing	1.47Å	1.47Å
C6	C5	sing	1.39Å	1.42Å	Aromatic
C6	C11	sing	1.48Å	1.50Å
C7	C8	sing	1.53Å	1.52Å
C7	C9	sing	1.53Å	1.53Å
C10	C9	sing	1.53Å	1.52Å
C11	C12	doub	1.39Å	1.41Å	Aromatic
C11	C17	sing	1.39Å	1.41Å	Aromatic
C12	C13	sing	1.38Å	1.41Å	Aromatic
C17	C16	doub	1.38Å	1.40Å	Aromatic
C13	C14	doub	1.38Å	1.40Å	Aromatic
C16	C14	sing	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.51Å	1.53Å
F3	C15	sing	1.40Å	1.35Å
C15	F2	sing	1.40Å	1.36Å
C15	F1	sing	1.40Å	1.35Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.08Å	1.08Å
N4	H14	sing	0.97Å	1.00Å
N4	H15	sing	0.97Å	1.00Å
C12	H16	sing	1.08Å	1.08Å
C13	H17	sing	1.08Å	1.08Å
C16	H18	sing	1.08Å	1.08Å
C17	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N4	C2	N3	116.7°	119.1°
N4	C2	N1	116.4°	119.1°
C2	N4	H14	109.5°	120.0°
C2	N4	H15	109.5°	119.9°
N3	C2	N1	126.9°	121.7°
C2	N3	C4	115.6°	120.9°
C2	N1	C6	116.8°	120.8°
N3	C4	N2	111.0°	120.4°
N3	C4	C5	121.5°	119.1°
C3	C1	N2	112.2°	109.6°
C1	C3	C7	113.0°	109.3°
C3	C1	H1	108.8°	109.5°
C3	C1	H2	108.8°	109.5°
C1	C3	H3	108.6°	109.5°
C1	C3	H4	108.6°	109.5°
C1	N2	C4	118.3°	111.0°
C1	N2	C10	113.3°	111.2°
N2	C1	H1	108.8°	109.4°
N2	C1	H2	108.8°	109.4°
N1	C6	C5	122.1°	119.1°
N1	C6	C11	113.3°	120.5°
C3	C7	C8	110.5°	109.5°
C3	C7	C9	109.5°	109.2°
C7	C3	H3	108.6°	109.5°
C7	C3	H4	108.6°	109.6°
C3	C7	H5	108.5°	109.5°
N2	C4	C5	127.5°	120.5°
C4	N2	C10	114.8°	111.0°
C4	C5	C6	117.1°	118.4°
C4	C5	H13	121.5°	120.8°
N2	C10	C9	110.0°	109.5°
N2	C10	H11	109.3°	109.5°
N2	C10	H12	109.4°	109.5°
C5	C6	C11	124.6°	120.4°
C6	C5	H13	121.5°	120.8°
C6	C11	C12	120.2°	120.1°
C6	C11	C17	122.2°	120.2°
C8	C7	C9	110.8°	109.6°
C8	C7	H5	108.8°	109.5°
C7	C8	H6	109.5°	109.4°
C7	C8	H7	109.5°	109.4°
C7	C8	H8	109.4°	109.4°
C7	C9	C10	111.9°	109.3°
C9	C7	H5	108.7°	109.6°
C7	C9	H9	108.9°	109.6°
C7	C9	H10	108.9°	109.5°
C10	C9	H9	108.9°	109.5°
C10	C9	H10	108.8°	109.5°
C9	C10	H11	109.4°	109.5°
C9	C10	H12	109.3°	109.5°
C12	C11	C17	117.4°	119.8°
C11	C12	C13	121.3°	119.8°
C11	C12	H16	119.4°	120.1°
C11	C17	C16	121.4°	119.9°
C11	C17	H19	119.3°	120.1°
C12	C13	C14	119.6°	120.1°
C13	C12	H16	119.3°	120.1°
C12	C13	H17	120.2°	119.9°
C17	C16	C14	120.3°	120.1°
C17	C16	H18	119.9°	120.0°
C16	C17	H19	119.3°	120.1°
C13	C14	C16	120.0°	120.3°
C13	C14	C15	121.1°	119.9°
C14	C13	H17	120.2°	120.0°
C16	C14	C15	118.9°	119.8°
C14	C16	H18	119.8°	119.9°
C14	C15	F3	110.6°	109.5°
C14	C15	F2	115.0°	109.4°
C14	C15	F1	116.1°	109.4°
F3	C15	F2	104.8°	109.5°
F3	C15	F1	102.9°	109.5°
F2	C15	F1	106.2°	109.4°
H1	C1	H2	109.5°	109.4°
H3	C3	H4	109.5°	109.5°
H6	C8	H7	109.4°	109.5°
H6	C8	H8	109.5°	109.5°
H7	C8	H8	109.5°	109.5°
H9	C9	H10	109.4°	109.5°
H11	C10	H12	109.5°	109.4°
H14	N4	H15	109.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N4	C2	N3	N1	179.4°	179.9°
N4	C2	N3	C4	179.3°	180.0°
N4	C2	N1	C6	179.9°	179.7°
C2	N4	H14	H15	120.0°	180.0°
N3	C2	N1	C6	0.7°	0.4°
C2	N3	C4	N2	179.2°	180.0°
C2	N3	C4	C5	1.5°	0.3°
N3	C2	N4	H14	0.0°	0.0°
N3	C2	N4	H15	120.0°	180.0°
N1	C2	N3	C4	1.3°	0.0°
C2	N1	C6	C5	0.3°	0.4°
C2	N1	C6	C11	179.7°	180.0°
N1	C2	N4	H14	179.5°	179.9°
N1	C2	N4	H15	60.5°	0.1°
N3	C4	N2	C1	51.4°	0.3°
N3	C4	N2	C5	177.6°	179.7°
N3	C4	N2	C10	170.7°	123.9°
N3	C4	C5	C6	1.2°	0.3°
N3	C4	C5	H13	178.8°	179.7°
C3	C1	N2	H1	120.4°	120.1°
C3	C1	N2	H2	120.4°	120.1°
C1	C3	C7	H3	120.5°	119.9°
C1	C3	C7	H4	120.5°	120.0°
C3	C1	N2	C4	159.4°	174.1°
C3	C1	N2	C10	20.9°	61.7°
C1	C3	C7	C8	91.7°	62.3°
C1	C3	C7	C9	30.6°	57.7°
C3	C1	H1	H2	118.7°	120.0°
C1	C3	H3	H4	118.4°	120.1°
C1	C3	C7	H5	149.1°	177.6°
N2	C1	C3	C7	58.7°	59.2°
C1	N2	C4	C10	137.9°	124.2°
C1	N2	C4	C5	126.2°	180.0°
C1	N2	C10	C9	39.1°	61.7°
N2	C1	H1	H2	118.8°	119.9°
N2	C1	C3	H3	61.8°	60.8°
N2	C1	C3	H4	179.2°	179.2°
C1	N2	C10	H11	159.2°	178.3°
C1	N2	C10	H12	81.0°	58.3°
N1	C6	C5	C4	0.6°	0.0°
N1	C6	C5	C11	180.0°	179.6°
N1	C6	C11	C12	86.9°	0.0°
N1	C6	C11	C17	87.8°	179.7°
N1	C6	C5	H13	179.4°	180.0°
C3	C7	C8	C9	121.6°	119.7°
C3	C7	C8	H5	119.0°	120.1°
C3	C7	C9	H5	118.3°	119.9°
C3	C7	C9	C10	29.4°	57.7°
C7	C3	C1	H1	61.7°	60.8°
C7	C3	C1	H2	179.1°	179.2°
C7	C3	H3	H4	118.4°	120.1°
C3	C7	C8	H6	180.0°	60.0°
C3	C7	C8	H7	60.0°	180.0°
C3	C7	C8	H8	60.0°	60.0°
C3	C7	C9	H9	149.8°	62.3°
C3	C7	C9	H10	91.0°	177.6°
N2	C4	C5	C6	178.6°	179.9°
C4	N2	C10	C9	100.9°	174.1°
C4	N2	C1	H1	39.0°	65.8°
C4	N2	C1	H2	80.2°	54.1°
C4	N2	C10	H11	19.2°	54.1°
C4	N2	C10	H12	139.0°	65.8°
N2	C4	C5	H13	1.5°	0.0°
C5	C4	N2	C10	11.7°	55.8°
C4	C5	C6	H13	180.0°	180.0°
C4	C5	C6	C11	179.4°	179.7°
N2	C10	C9	C7	67.8°	59.2°
N2	C10	C9	H11	120.1°	120.0°
N2	C10	C9	H12	120.1°	120.0°
C10	N2	C1	H1	99.6°	58.3°
C10	N2	C1	H2	141.2°	178.2°
N2	C10	C9	H9	171.8°	60.8°
N2	C10	C9	H10	52.6°	179.1°
N2	C10	H11	H12	119.8°	120.0°
C5	C6	C11	C12	93.1°	179.7°
C5	C6	C11	C17	92.1°	0.1°
C6	C11	C12	C17	175.0°	179.8°
C6	C11	C12	C13	177.1°	180.0°
C6	C11	C17	C16	177.2°	179.7°
C11	C6	C5	H13	0.5°	0.4°
C6	C11	C12	H16	2.9°	0.0°
C6	C11	C17	H19	2.8°	0.1°
C8	C7	C9	H5	119.5°	120.1°
C8	C7	C9	C10	151.6°	62.2°
C8	C7	C3	H3	147.7°	177.8°
C8	C7	C3	H4	28.8°	57.7°
C7	C8	H6	H7	120.0°	119.9°
C7	C8	H6	H8	120.0°	120.0°
C7	C8	H7	H8	120.0°	120.0°
C8	C7	C9	H9	88.0°	177.8°
C8	C7	C9	H10	31.2°	57.7°
C7	C9	C10	H9	120.4°	120.0°
C7	C9	C10	H10	120.4°	119.9°
C9	C7	C3	H3	89.9°	62.3°
C9	C7	C3	H4	151.1°	177.6°
C9	C7	C8	H6	58.4°	59.7°
C9	C7	C8	H7	178.4°	60.3°
C9	C7	C8	H8	61.6°	179.7°
C7	C9	H9	H10	118.9°	120.1°
C7	C9	C10	H11	172.1°	179.2°
C7	C9	C10	H12	52.3°	60.8°
C10	C9	C7	H5	88.9°	177.6°
C10	C9	H9	H10	118.8°	120.1°
C9	C10	H11	H12	119.7°	120.0°
C11	C12	C13	H16	180.0°	179.9°
C12	C11	C17	C16	2.4°	0.6°
C11	C12	C13	C14	0.6°	0.0°
C11	C12	C13	H17	179.4°	180.0°
C12	C11	C17	H19	177.6°	179.7°
C17	C11	C12	C13	2.1°	0.3°
C11	C17	C16	H19	180.0°	179.8°
C11	C17	C16	C14	1.1°	0.6°
C17	C11	C12	H16	177.9°	179.8°
C11	C17	C16	H18	178.9°	179.7°
C12	C13	C14	H17	180.0°	180.0°
C12	C13	C14	C16	0.8°	0.1°
C12	C13	C14	C15	179.3°	180.0°
C17	C16	C14	C13	0.5°	0.3°
C17	C16	C14	H18	180.0°	179.7°
C17	C16	C14	C15	179.1°	179.7°
C13	C14	C16	C15	178.6°	179.9°
C13	C14	C15	F3	107.7°	150.0°
C13	C14	C15	F2	10.8°	90.0°
C13	C14	C15	F1	135.6°	29.9°
C14	C13	C12	H16	179.4°	179.9°
C13	C14	C16	H18	179.5°	180.0°
C16	C14	C15	F3	70.9°	30.0°
C16	C14	C15	F2	170.6°	90.1°
C16	C14	C15	F1	45.8°	150.0°
C16	C14	C13	H17	179.2°	179.9°
C14	C16	C17	H19	178.9°	179.6°
C14	C15	F3	F2	124.5°	120.0°
C14	C15	F3	F1	124.6°	120.0°
C14	C15	F2	F1	129.8°	119.9°
C15	C14	C13	H17	0.7°	0.0°
C15	C14	C16	H18	0.9°	0.1°
F3	C15	F2	F1	108.5°	120.0°
H1	C1	C3	H3	177.8°	179.2°
H1	C1	C3	H4	58.8°	59.2°
H2	C1	C3	H3	58.6°	59.2°
H2	C1	C3	H4	60.4°	60.8°
H3	C3	C7	H5	28.6°	57.7°
H4	C3	C7	H5	90.4°	62.4°
H5	C7	C8	H6	61.0°	179.9°
H5	C7	C8	H7	59.0°	59.9°
H5	C7	C8	H8	179.0°	60.1°
H5	C7	C9	H9	31.5°	57.7°
H5	C7	C9	H10	150.7°	62.4°
H6	C8	H7	H8	120.0°	120.1°
H9	C9	C10	H11	51.7°	59.2°
H9	C9	C10	H12	68.1°	179.2°
H10	C9	C10	H11	67.5°	60.9°
H10	C9	C10	H12	172.7°	59.1°
H16	C12	C13	H17	0.6°	0.0°
H18	C16	C17	H19	1.1°	0.0°

Release date:	2014-07-16
Definition date:	2014-05-05
Last modified:	2014-07-11
Release status:	REL
Processing site:	RCSB
Derived from:	4QAC