D67

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.39Å	1.40Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C16	F1	sing	1.40Å	1.32Å
C7	N1	sing	1.38Å	1.35Å
N1	C2	sing	1.40Å	1.35Å
N1	HN1	sing	0.97Å	1.00Å
C2	C3	sing	1.39Å	1.39Å	Aromatic
C16	F2	sing	1.40Å	1.32Å
C11	N2	sing	1.37Å	1.33Å	Aromatic
N2	C7	sing	1.37Å	1.34Å	Aromatic
N2	N3	sing	1.40Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
F3	C16	sing	1.40Å	1.32Å
C12	N3	doub	1.31Å	1.35Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C13	F4	sing	1.40Å	1.31Å
C11	N4	doub	1.33Å	1.35Å	Aromatic
N4	C12	sing	1.33Å	1.36Å	Aromatic
C6	C5	doub	1.38Å	1.40Å	Aromatic
C5	C16	sing	1.51Å	1.50Å
F5	C13	sing	1.40Å	1.32Å
N5	C9	doub	1.32Å	1.35Å	Aromatic
N5	C11	sing	1.34Å	1.35Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C8	C7	doub	1.38Å	1.40Å	Aromatic
C9	C8	sing	1.39Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C10	C9	sing	1.51Å	1.50Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C10	H10B	sing	1.09Å	1.10Å
C12	C13	sing	1.51Å	1.50Å
C13	C14	sing	1.53Å	1.52Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.7°	119.9°
C2	C1	H1	120.1°	120.1°
C1	C2	N1	123.1°	120.1°
C1	C2	C3	120.1°	119.8°
C6	C1	H1	120.2°	120.0°
C1	C6	C5	119.9°	120.1°
C1	C6	H6	120.1°	120.0°
F1	C16	F2	109.3°	109.5°
F1	C16	F3	108.1°	109.5°
F1	C16	C5	110.3°	109.5°
C7	N1	C2	128.3°	120.0°
C7	N1	HN1	115.9°	120.0°
N1	C7	N2	118.4°	120.6°
N1	C7	C8	123.5°	120.7°
C2	N1	HN1	115.9°	120.0°
N1	C2	C3	116.9°	120.1°
C2	C3	C4	120.3°	119.9°
C2	C3	H3	119.9°	120.0°
F2	C16	F3	110.8°	109.5°
F2	C16	C5	109.9°	109.5°
C11	N2	C7	120.8°	120.1°
C11	N2	N3	113.5°	106.5°
N2	C11	N4	107.9°	107.1°
N2	C11	N5	123.7°	120.5°
C7	N2	N3	125.7°	133.4°
N2	C7	C8	118.1°	118.7°
N2	N3	C12	98.5°	107.0°
C4	C3	H3	119.8°	120.1°
C3	C4	C5	119.8°	120.1°
C3	C4	H4	120.1°	119.9°
F3	C16	C5	108.4°	109.5°
N3	C12	N4	116.2°	109.6°
N3	C12	C13	122.6°	125.2°
C5	C4	H4	120.1°	120.0°
C4	C5	C6	120.3°	120.2°
C4	C5	C16	119.0°	119.9°
F4	C13	F5	108.5°	109.5°
F4	C13	C12	110.5°	109.5°
F4	C13	C14	108.4°	109.4°
C11	N4	C12	103.8°	109.7°
N4	C11	N5	128.3°	132.4°
N4	C12	C13	121.2°	125.2°
C6	C5	C16	120.7°	119.9°
C5	C6	H6	120.1°	120.0°
F5	C13	C12	109.7°	109.5°
F5	C13	C14	110.5°	109.4°
C9	N5	C11	117.8°	121.2°
N5	C9	C8	120.1°	120.4°
N5	C9	C10	119.1°	119.8°
C7	C8	C9	119.5°	119.0°
C7	C8	H8	120.3°	120.4°
C9	C8	H8	120.2°	120.5°
C8	C9	C10	120.8°	119.8°
C9	C10	H10	109.5°	109.5°
C9	C10	H10A	109.5°	109.5°
C9	C10	H10B	109.5°	109.5°
H10	C10	H10A	109.5°	109.4°
H10	C10	H10B	109.5°	109.5°
H10A	C10	H10B	109.5°	109.4°
C12	C13	C14	109.2°	109.5°
C13	C14	H14	109.5°	109.5°
C13	C14	H14A	109.5°	109.5°
C13	C14	H14B	109.5°	109.5°
H14	C14	H14A	109.5°	109.4°
H14	C14	H14B	109.4°	109.5°
H14A	C14	H14B	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.7°
C1	C2	N1	C7	34.8°	7.1°
C1	C2	N1	C3	178.6°	180.0°
C1	C2	N1	HN1	145.2°	173.0°
C1	C2	C3	C4	1.0°	0.0°
C1	C2	C3	H3	179.0°	180.0°
C2	C1	C6	C5	0.6°	0.0°
C2	C1	C6	H6	179.4°	179.7°
C6	C1	C2	N1	179.5°	179.9°
C6	C1	C2	C3	0.9°	0.0°
C1	C6	C5	C4	0.3°	0.0°
C1	C6	C5	H6	180.0°	179.7°
C1	C6	C5	C16	179.7°	180.0°
H1	C1	C2	N1	0.5°	0.2°
H1	C1	C2	C3	179.0°	179.8°
H1	C1	C6	C5	179.3°	179.8°
H1	C1	C6	H6	0.7°	0.0°
F1	C16	F2	F3	119.0°	120.0°
F1	C16	F2	C5	121.2°	120.0°
F1	C16	F3	C5	119.5°	120.0°
F1	C16	C5	C4	29.2°	30.0°
F1	C16	C5	C6	150.9°	150.0°
C7	N1	C2	HN1	180.0°	179.9°
C7	N1	C2	C3	146.6°	173.0°
N1	C7	N2	C11	179.4°	179.7°
N1	C7	N2	C8	178.7°	179.9°
N1	C7	N2	N3	0.8°	0.1°
N1	C7	C8	C9	179.6°	179.9°
N1	C7	C8	H8	0.4°	0.0°
C2	N1	C7	N2	152.9°	57.9°
N1	C2	C3	C4	179.6°	180.0°
N1	C2	C3	H3	0.4°	0.0°
C2	N1	C7	C8	28.4°	122.0°
HN1	N1	C2	C3	33.4°	7.0°
HN1	N1	C7	N2	27.1°	122.0°
HN1	N1	C7	C8	151.5°	58.1°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.7°	0.0°
C2	C3	C4	H4	179.4°	180.0°
F2	C16	F3	C5	120.7°	120.0°
F2	C16	C5	C4	149.9°	150.0°
F2	C16	C5	C6	30.2°	30.0°
C11	N2	C7	N3	179.8°	179.6°
C11	N2	N3	C12	0.2°	0.3°
N2	C11	N4	N5	179.7°	179.3°
N2	C11	N4	C12	0.2°	0.1°
N2	C11	N5	C9	0.2°	0.7°
C11	N2	C7	C8	0.7°	0.4°
C7	N2	N3	C12	179.6°	179.9°
C7	N2	C11	N4	179.6°	179.8°
C7	N2	C11	N5	0.1°	0.7°
N2	C7	C8	C9	1.0°	0.0°
N2	C7	C8	H8	179.0°	179.9°
N3	N2	C11	N4	0.3°	0.2°
N2	N3	C12	N4	0.1°	0.4°
N3	N2	C11	N5	180.0°	179.6°
N3	N2	C7	C8	179.5°	179.9°
N2	N3	C12	C13	179.9°	179.9°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.3°	0.0°
C3	C4	C5	C16	179.7°	180.0°
H3	C3	C4	C5	179.3°	180.0°
H3	C3	C4	H4	0.6°	0.0°
F3	C16	C5	C4	88.9°	90.0°
F3	C16	C5	C6	91.0°	90.0°
N3	C12	C13	F4	8.1°	59.6°
N3	C12	N4	C11	0.1°	0.3°
N3	C12	N4	C13	180.0°	179.7°
N3	C12	C13	F5	127.7°	60.4°
N3	C12	C13	C14	111.1°	179.6°
C4	C5	C6	C16	179.9°	180.0°
C4	C5	C6	H6	179.7°	179.7°
H4	C4	C5	C6	179.7°	180.0°
H4	C4	C5	C16	0.2°	0.0°
F4	C13	C12	N4	171.9°	120.0°
F4	C13	F5	C12	120.8°	120.1°
F4	C13	F5	C14	118.7°	120.0°
F4	C13	C12	C14	119.2°	120.0°
F4	C13	C14	H14	180.0°	179.9°
F4	C13	C14	H14A	60.0°	60.0°
F4	C13	C14	H14B	60.0°	60.0°
N4	C11	N5	C9	179.8°	180.0°
C11	N4	C12	C13	180.0°	180.0°
N4	C12	C13	F5	52.3°	119.9°
C12	N4	C11	N5	179.9°	179.3°
N4	C12	C13	C14	68.9°	0.0°
C16	C5	C6	H6	0.3°	0.3°
F5	C13	C12	C14	121.2°	120.0°
F5	C13	C14	H14	61.2°	60.1°
F5	C13	C14	H14A	58.8°	180.0°
F5	C13	C14	H14B	178.8°	60.0°
N5	C9	C8	C7	0.7°	0.0°
N5	C9	C8	C10	179.7°	179.7°
N5	C9	C8	H8	179.3°	179.9°
N5	C9	C10	H10	0.0°	0.0°
N5	C9	C10	H10A	120.0°	120.0°
N5	C9	C10	H10B	120.0°	120.0°
C11	N5	C9	C8	0.2°	0.4°
C11	N5	C9	C10	179.9°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	179.6°	179.7°
C8	C9	C10	H10	179.7°	179.7°
C8	C9	C10	H10A	60.3°	59.7°
C8	C9	C10	H10B	59.7°	60.3°
H8	C8	C9	C10	0.4°	0.3°
C9	C10	H10	H10A	120.0°	120.0°
C9	C10	H10	H10B	120.0°	120.0°
C9	C10	H10A	H10B	120.0°	120.0°
H10	C10	H10A	H10B	120.0°	120.0°
C12	C13	C14	H14	59.5°	59.9°
C12	C13	C14	H14A	179.5°	60.0°
C12	C13	C14	H14B	60.5°	180.0°
C13	C14	H14	H14A	120.1°	120.0°
C13	C14	H14	H14B	120.0°	120.1°
C13	C14	H14A	H14B	120.0°	120.0°
H14	C14	H14A	H14B	119.9°	120.0°

Definition date:	2011-06-14
Last modified:	2011-07-01
Release status:	REL
Processing site:	RCSB
Derived from:	3SFK