SK8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S12	C10	sing	1.77Å	1.73Å
S12	C13	sing	1.82Å	1.79Å
N11	C10	doub	1.32Å	1.34Å	Aromatic
N11	C7	sing	1.34Å	1.41Å	Aromatic
C4	C5	doub	1.38Å	1.40Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.40Å	1.41Å	Aromatic
C10	N9	sing	1.35Å	1.40Å	Aromatic
C13	C14	sing	1.53Å	1.54Å
C7	C6	sing	1.48Å	1.51Å
C7	C8	doub	1.38Å	1.43Å	Aromatic
F21	C3	sing	1.35Å	1.35Å
C3	C2	doub	1.39Å	1.39Å	Aromatic
C6	C1	doub	1.39Å	1.41Å	Aromatic
N9	C14	sing	1.46Å	1.49Å
N9	C8	sing	1.40Å	1.43Å	Aromatic
C8	C15	sing	1.47Å	1.49Å
C1	C2	sing	1.38Å	1.41Å	Aromatic
C15	C16	doub	1.40Å	1.41Å	Aromatic
C15	C20	sing	1.40Å	1.40Å	Aromatic
C16	C17	sing	1.38Å	1.41Å	Aromatic
C20	C19	doub	1.38Å	1.41Å	Aromatic
C17	N18	doub	1.32Å	1.36Å	Aromatic
C19	N18	sing	1.32Å	1.35Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.09Å	1.10Å
C14	H6	sing	1.09Å	1.10Å
C16	H7	sing	1.08Å	1.08Å
C17	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C20	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	S12	C13	93.7°	96.1°
S12	C10	N11	132.4°	140.1°
S12	C10	N9	114.4°	110.0°
S12	C13	C14	108.8°	104.2°
S12	C13	H5	109.7°	110.5°
S12	C13	H11	109.7°	110.5°
C10	N11	C7	106.5°	109.5°
N11	C10	N9	113.1°	109.9°
N11	C7	C6	118.9°	126.2°
N11	C7	C8	108.4°	107.7°
C5	C4	C3	118.5°	120.1°
C4	C5	C6	123.6°	119.9°
C5	C4	H3	120.7°	120.0°
C4	C5	H4	118.2°	120.0°
C4	C3	F21	119.4°	119.9°
C4	C3	C2	121.0°	120.2°
C3	C4	H3	120.7°	119.9°
C5	C6	C7	121.2°	120.1°
C5	C6	C1	115.1°	119.8°
C6	C5	H4	118.2°	120.1°
C10	N9	C14	113.3°	117.2°
C10	N9	C8	105.3°	106.3°
C13	C14	N9	109.7°	112.5°
C14	C13	H5	109.6°	110.4°
C13	C14	H6	109.4°	108.9°
C14	C13	H11	109.7°	110.4°
C13	C14	H12	109.4°	108.9°
C6	C7	C8	132.7°	126.1°
C7	C6	C1	123.7°	120.1°
C7	C8	N9	106.6°	106.6°
C7	C8	C15	131.5°	126.7°
F21	C3	C2	119.5°	119.9°
C3	C2	C1	118.9°	120.1°
C3	C2	H2	120.6°	120.0°
C6	C1	C2	122.9°	119.9°
C6	C1	H1	118.6°	120.1°
C14	N9	C8	141.4°	136.5°
N9	C14	H6	109.4°	108.9°
N9	C14	H12	109.4°	108.9°
N9	C8	C15	121.9°	126.7°
C8	C15	C16	119.6°	121.0°
C8	C15	C20	123.6°	120.9°
C2	C1	H1	118.6°	120.0°
C1	C2	H2	120.6°	120.0°
C16	C15	C20	116.8°	118.1°
C15	C16	C17	119.8°	119.0°
C15	C16	H7	120.1°	120.5°
C15	C20	C19	119.8°	119.0°
C15	C20	H10	120.1°	120.5°
C16	C17	N18	123.6°	120.9°
C17	C16	H7	120.1°	120.5°
C16	C17	H8	118.2°	119.5°
C20	C19	N18	124.1°	120.9°
C20	C19	H9	118.0°	119.5°
C19	C20	H10	120.1°	120.5°
C17	N18	C19	115.9°	122.1°
N18	C17	H8	118.2°	119.5°
N18	C19	H9	117.9°	119.6°
H5	C13	H11	109.4°	110.5°
H6	C14	H12	109.5°	108.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S12	C10	N11	N9	179.9°	179.7°
S12	C10	N11	C7	179.7°	179.9°
C10	S12	C13	C14	2.8°	0.0°
S12	C10	N9	C14	0.1°	0.0°
S12	C10	N9	C8	179.8°	179.9°
C10	S12	C13	H5	122.7°	118.6°
C10	S12	C13	H11	117.1°	118.7°
C13	S12	C10	N11	178.4°	179.7°
C13	S12	C10	N9	1.7°	0.0°
S12	C13	C14	H5	119.9°	118.7°
S12	C13	C14	H11	119.9°	118.7°
S12	C13	C14	N9	3.3°	0.0°
S12	C13	H5	H11	120.3°	122.7°
S12	C13	C14	H6	116.7°	120.8°
S12	C13	C14	H12	123.3°	120.8°
C10	N11	C7	C6	179.1°	179.8°
C10	N11	C7	C8	0.6°	0.4°
N11	C10	N9	C14	179.8°	179.8°
N11	C10	N9	C8	0.3°	0.3°
N11	C7	C6	C5	15.3°	35.3°
C7	N11	C10	N9	0.2°	0.4°
N11	C7	C6	C8	178.1°	179.7°
N11	C7	C6	C1	164.9°	144.2°
N11	C7	C8	N9	0.7°	0.2°
N11	C7	C8	C15	179.8°	179.8°
C5	C4	C3	H3	180.0°	179.7°
C4	C5	C6	H4	180.0°	179.8°
C4	C5	C6	C7	179.9°	180.0°
C5	C4	C3	F21	180.0°	180.0°
C5	C4	C3	C2	0.1°	0.0°
C4	C5	C6	C1	0.1°	0.5°
C3	C4	C5	C6	0.2°	0.2°
C4	C3	F21	C2	180.0°	179.9°
C4	C3	C2	C1	0.2°	0.0°
C4	C3	C2	H2	179.8°	179.9°
C3	C4	C5	H4	179.8°	180.0°
C5	C6	C7	C1	179.8°	179.5°
C5	C6	C7	C8	162.8°	144.9°
C5	C6	C1	C2	0.2°	0.5°
C5	C6	C1	H1	179.8°	179.8°
C6	C5	C4	H3	179.8°	179.9°
C10	N9	C14	C13	2.2°	0.0°
C10	N9	C8	C7	0.6°	0.1°
C10	N9	C14	C8	179.9°	179.9°
C10	N9	C8	C15	179.8°	180.0°
C10	N9	C14	H6	117.8°	120.8°
C10	N9	C14	H12	122.2°	120.8°
C13	C14	N9	H6	120.0°	120.8°
C13	C14	N9	H12	120.0°	120.8°
C13	C14	N9	C8	177.6°	179.9°
C14	C13	H5	H11	120.3°	122.5°
C13	C14	H6	H12	119.9°	118.6°
C6	C7	C8	N9	179.0°	180.0°
C6	C7	C8	C15	1.9°	0.0°
C7	C6	C1	C2	179.6°	180.0°
C7	C6	C1	H1	0.4°	0.3°
C7	C6	C5	H4	0.1°	0.2°
C8	C7	C6	C1	17.0°	35.5°
C7	C8	N9	C14	179.5°	180.0°
C7	C8	N9	C15	179.1°	180.0°
C7	C8	C15	C16	52.8°	45.0°
C7	C8	C15	C20	128.6°	134.7°
F21	C3	C2	C1	179.8°	179.9°
F21	C3	C2	H2	0.2°	0.0°
F21	C3	C4	H3	0.0°	0.2°
C3	C2	C1	C6	0.3°	0.3°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	H1	179.7°	180.0°
C2	C3	C4	H3	179.9°	179.7°
C6	C1	C2	H1	180.0°	179.7°
C6	C1	C2	H2	179.7°	179.8°
C1	C6	C5	H4	179.9°	179.7°
C14	N9	C8	C15	0.4°	0.1°
N9	C14	C13	H5	123.2°	118.7°
N9	C14	H6	H12	119.9°	118.5°
N9	C14	C13	H11	116.6°	118.7°
N9	C8	C15	C16	128.3°	135.1°
N9	C8	C15	C20	50.3°	45.3°
C8	N9	C14	H6	62.3°	59.2°
C8	N9	C14	H12	57.6°	59.3°
C8	C15	C16	C20	178.7°	179.7°
C8	C15	C16	C17	179.7°	180.0°
C8	C15	C20	C19	179.3°	179.7°
C8	C15	C16	H7	0.4°	0.1°
C8	C15	C20	H10	0.7°	0.0°
C15	C16	C17	H7	180.0°	179.9°
C16	C15	C20	C19	0.7°	0.6°
C15	C16	C17	N18	0.7°	0.1°
C15	C16	C17	H8	179.3°	180.0°
C16	C15	C20	H10	179.3°	179.7°
C20	C15	C16	C17	1.0°	0.4°
C15	C20	C19	H10	180.0°	179.7°
C15	C20	C19	N18	0.2°	0.6°
C20	C15	C16	H7	179.1°	179.8°
C15	C20	C19	H9	179.8°	179.7°
C16	C17	N18	H8	180.0°	179.9°
C16	C17	N18	C19	0.2°	0.0°
C20	C19	N18	C17	0.1°	0.3°
C20	C19	N18	H9	180.0°	179.7°
N18	C17	C16	H7	179.3°	179.9°
C17	N18	C19	H9	179.9°	180.0°
C19	N18	C17	H8	179.8°	180.0°
N18	C19	C20	H10	179.8°	179.7°
H1	C1	C2	H2	0.3°	0.1°
H3	C4	C5	H4	0.2°	0.3°
H5	C13	C14	H6	3.2°	120.5°
H5	C13	C14	H12	116.8°	2.1°
H6	C14	C13	H11	123.3°	2.0°
H7	C16	C17	H8	0.7°	0.1°
H9	C19	C20	H10	0.2°	0.0°
H11	C13	C14	H12	3.4°	120.5°

Release date:	2014-02-12
Definition date:	2013-07-30
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	4LL5