TIC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.47Å	1.49Å
C1	C3	sing	1.53Å	1.54Å
N1	C2	sing	1.47Å	1.49Å
N1	C6	sing	1.47Å	1.50Å
S1	C5	sing	1.76Å	1.66Å	Aromatic
S1	C9	sing	1.76Å	1.71Å	Aromatic
CL1	C10	sing	1.74Å	1.75Å
C2	C4	sing	1.52Å	1.48Å
C3	C5	sing	1.51Å	1.46Å
C4	C5	doub	1.35Å	1.38Å	Aromatic
C4	C8	sing	1.39Å	1.43Å	Aromatic
C6	C7	sing	1.51Å	1.50Å
C7	C10	doub	1.38Å	1.40Å	Aromatic
C7	C11	sing	1.38Å	1.40Å	Aromatic
C8	C9	doub	1.33Å	1.36Å	Aromatic
C10	C12	sing	1.38Å	1.39Å	Aromatic
C11	C13	doub	1.38Å	1.40Å	Aromatic
C12	C14	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C3	110.4°	109.1°
C1	N1	C2	111.7°	111.3°
C1	N1	C6	116.8°	111.0°
N1	C1	H1	109.1°	109.5°
N1	C1	H1A	109.2°	109.5°
C1	C3	C5	103.9°	108.1°
C3	C1	H1	109.2°	109.5°
C3	C1	H1A	109.1°	109.5°
C1	C3	H3	111.4°	109.7°
C1	C3	H3A	111.4°	109.8°
C2	N1	C6	121.6°	111.0°
N1	C2	C4	106.1°	108.6°
N1	C2	H2	110.6°	109.6°
N1	C2	H2A	110.6°	109.6°
N1	C6	C7	111.1°	109.5°
N1	C6	H6	108.9°	109.5°
N1	C6	H6A	108.9°	109.4°
C5	S1	C9	92.0°	91.0°
S1	C5	C3	120.3°	126.0°
S1	C5	C4	112.5°	110.0°
S1	C9	C8	113.0°	109.6°
S1	C9	H9	123.5°	125.2°
CL1	C10	C7	123.6°	120.0°
CL1	C10	C12	113.7°	120.0°
C2	C4	C5	123.9°	122.1°
C2	C4	C8	123.9°	124.2°
C4	C2	H2	110.6°	109.6°
C4	C2	H2A	110.6°	109.6°
C3	C5	C4	127.0°	124.0°
C5	C3	H3	111.4°	109.7°
C5	C3	H3A	111.4°	109.7°
C5	C4	C8	112.0°	113.7°
C4	C8	C9	110.5°	115.6°
C4	C8	H8	124.8°	122.2°
C6	C7	C10	121.0°	120.0°
C6	C7	C11	120.9°	120.0°
C7	C6	H6	108.9°	109.5°
C7	C6	H6A	108.9°	109.5°
C10	C7	C11	117.8°	120.0°
C7	C10	C12	122.6°	119.9°
C7	C11	C13	119.7°	120.0°
C7	C11	H11	120.2°	120.0°
C9	C8	H8	124.8°	122.2°
C8	C9	H9	123.5°	125.2°
C10	C12	C14	118.8°	120.0°
C10	C12	H12	120.6°	120.0°
C11	C13	C14	121.3°	120.1°
C13	C11	H11	120.1°	120.0°
C11	C13	H13	119.3°	119.9°
C12	C14	C13	119.7°	120.0°
C14	C12	H12	120.6°	120.0°
C12	C14	H14	120.1°	120.0°
C14	C13	H13	119.4°	120.0°
C13	C14	H14	120.2°	120.0°
H1	C1	H1A	109.8°	109.6°
H2	C2	H2A	108.3°	109.8°
H3	C3	H3A	107.5°	109.8°
H6	C6	H6A	110.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C3	H1	120.0°	119.9°
N1	C1	C3	H1A	120.0°	119.9°
C1	N1	C2	C6	144.5°	124.2°
C1	N1	C2	C4	47.9°	52.7°
N1	C1	C3	C5	49.3°	48.8°
C1	N1	C6	C7	42.9°	170.0°
N1	C1	H1	H1A	119.6°	120.2°
C1	N1	C2	H2	167.8°	67.1°
C1	N1	C2	H2A	72.2°	172.4°
N1	C1	C3	H3	169.3°	70.7°
N1	C1	C3	H3A	70.7°	168.5°
C1	N1	C6	H6	162.9°	70.0°
C1	N1	C6	H6A	77.1°	50.0°
C3	C1	N1	C2	73.9°	71.9°
C3	C1	N1	C6	72.5°	164.0°
C1	C3	C5	S1	162.8°	164.4°
C1	C3	C5	H3	120.0°	119.6°
C1	C3	C5	H3A	120.0°	119.7°
C1	C3	C5	C4	11.5°	15.5°
C3	C1	H1	H1A	119.6°	120.1°
C1	C3	H3	H3A	122.3°	120.8°
N1	C2	C4	H2	120.0°	119.8°
N1	C2	C4	H2A	120.0°	119.7°
N1	C2	C4	C5	9.1°	17.4°
N1	C2	C4	C8	165.0°	162.6°
C2	N1	C6	C7	174.2°	65.7°
C2	N1	C1	H1	46.1°	168.2°
C2	N1	C1	H1A	166.1°	48.0°
N1	C2	H2	H2A	121.4°	120.4°
C2	N1	C6	H6	54.2°	54.3°
C2	N1	C6	H6A	65.8°	174.3°
C6	N1	C2	C4	96.7°	176.8°
N1	C6	C7	H6	120.0°	120.0°
N1	C6	C7	H6A	120.0°	120.0°
N1	C6	C7	C10	74.2°	80.0°
N1	C6	C7	C11	99.1°	100.2°
C6	N1	C1	H1	167.5°	44.1°
C6	N1	C1	H1A	47.5°	76.1°
C6	N1	C2	H2	23.3°	57.1°
C6	N1	C2	H2A	143.3°	63.5°
N1	C6	H6	H6A	119.3°	120.0°
S1	C5	C4	C2	176.1°	180.0°
S1	C5	C3	C4	174.4°	179.9°
S1	C5	C4	C8	1.4°	0.1°
C5	S1	C9	C8	0.7°	0.1°
S1	C5	C3	H3	42.9°	76.0°
S1	C5	C3	H3A	77.2°	44.7°
C5	S1	C9	H9	179.3°	180.0°
C9	S1	C5	C3	175.6°	180.0°
C9	S1	C5	C4	0.4°	0.1°
S1	C9	C8	C4	1.5°	0.1°
S1	C9	C8	H9	180.0°	179.9°
S1	C9	C8	H8	178.5°	179.9°
CL1	C10	C7	C6	8.1°	0.0°
CL1	C10	C7	C12	175.3°	180.0°
CL1	C10	C7	C11	178.4°	179.8°
CL1	C10	C12	C14	176.3°	179.9°
CL1	C10	C12	H12	3.7°	0.1°
C2	C4	C5	C3	9.1°	0.1°
C2	C4	C5	C8	174.7°	179.9°
C2	C4	C8	C9	176.6°	179.9°
C4	C2	H2	H2A	121.4°	120.4°
C2	C4	C8	H8	3.4°	0.2°
C3	C5	C4	C8	176.1°	180.0°
C5	C3	C1	H1	70.7°	168.7°
C5	C3	C1	H1A	169.3°	71.1°
C5	C3	H3	H3A	122.3°	120.7°
C5	C4	C8	C9	1.9°	0.0°
C5	C4	C2	H2	129.1°	102.4°
C5	C4	C2	H2A	110.9°	137.1°
C4	C5	C3	H3	131.5°	104.1°
C4	C5	C3	H3A	108.5°	135.2°
C5	C4	C8	H8	178.2°	179.9°
C4	C8	C9	H8	180.0°	179.9°
C8	C4	C2	H2	45.0°	77.7°
C8	C4	C2	H2A	75.0°	42.9°
C4	C8	C9	H9	178.5°	180.0°
C6	C7	C10	C11	173.5°	179.8°
C6	C7	C10	C12	176.7°	180.0°
C6	C7	C11	C13	175.8°	180.0°
C7	C6	H6	H6A	119.3°	120.0°
C6	C7	C11	H11	4.2°	0.0°
C10	C7	C11	C13	2.3°	0.2°
C7	C10	C12	C14	0.6°	0.1°
C10	C7	C6	H6	45.8°	40.0°
C10	C7	C6	H6A	165.8°	160.0°
C10	C7	C11	H11	177.7°	179.7°
C7	C10	C12	H12	179.4°	179.9°
C11	C7	C10	C12	3.2°	0.2°
C7	C11	C13	H11	180.0°	179.9°
C7	C11	C13	C14	1.1°	0.1°
C11	C7	C6	H6	140.9°	139.8°
C11	C7	C6	H6A	20.9°	19.8°
C7	C11	C13	H13	178.9°	179.9°
C10	C12	C14	H12	180.0°	179.9°
C10	C12	C14	C13	2.8°	0.4°
C10	C12	C14	H14	177.2°	180.0°
C11	C13	C14	C12	3.7°	0.4°
C11	C13	C14	H13	180.0°	180.0°
C11	C13	C14	H14	176.3°	180.0°
C12	C14	C13	H14	180.0°	179.6°
C12	C14	C13	H13	176.3°	179.6°
C14	C13	C11	H11	178.9°	180.0°
C13	C14	C12	H12	177.2°	179.8°
H1	C1	C3	H3	49.3°	49.2°
H1	C1	C3	H3A	169.3°	71.6°
H1A	C1	C3	H3	70.7°	169.3°
H1A	C1	C3	H3A	49.3°	48.6°
H8	C8	C9	H9	1.5°	0.0°
H11	C11	C13	H13	1.1°	0.0°
H12	C12	C14	H14	2.8°	0.2°
H13	C13	C14	H14	3.7°	0.0°

Definition date:	2010-01-22
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	3KW4