TP2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C2	sing	1.81Å	1.85Å
S1	HS1	sing	1.35Å	0.95Å
C2	C3	sing	1.53Å	1.55Å
C2	HC21	sing	1.09Å	1.12Å
C2	HC22	sing	1.09Å	1.11Å
C3	N4	sing	1.46Å	1.48Å
C3	HC31	sing	1.09Å	1.12Å
C3	HC32	sing	1.09Å	1.11Å
N4	C5	sing	1.35Å	1.35Å
N4	HN41	sing	0.97Å	1.02Å
C5	C6	sing	1.51Å	1.56Å
C5	O21	doub	1.21Å	1.25Å
C6	N7	sing	1.47Å	1.49Å
C6	C20	sing	1.55Å	1.54Å
C6	HC61	sing	1.09Å	1.11Å
N7	S8	sing	1.66Å	1.74Å
N7	C18	sing	1.47Å	1.49Å
S8	C9	sing	1.76Å	1.77Å
S8	O16	doub	1.42Å	1.59Å
S8	O17	doub	1.42Å	1.59Å
C9	C10	doub	1.38Å	1.40Å	Aromatic
C9	C14	sing	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.40Å	Aromatic
C10	H101	sing	1.08Å	1.10Å
C11	C12	doub	1.38Å	1.40Å	Aromatic
C11	H111	sing	1.08Å	1.10Å
C12	C13	sing	1.38Å	1.41Å	Aromatic
C12	C15	sing	1.51Å	1.53Å
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	H131	sing	1.08Å	1.10Å
C14	H141	sing	1.08Å	1.10Å
C15	H151	sing	1.09Å	1.11Å
C15	H152	sing	1.09Å	1.11Å
C15	H153	sing	1.09Å	1.12Å
C18	C19	sing	1.54Å	1.53Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.11Å
C19	C20	sing	1.55Å	1.54Å
C19	H191	sing	1.09Å	1.12Å
C19	H192	sing	1.09Å	1.12Å
C20	H201	sing	1.09Å	1.12Å
C20	H202	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	S1	HS1	106.1°	100.0°
S1	C2	C3	106.1°	109.5°
S1	C2	HC21	113.5°	109.5°
S1	C2	HC22	113.5°	109.5°
C3	C2	HC21	113.4°	109.4°
C3	C2	HC22	113.5°	109.4°
C2	C3	N4	112.4°	109.5°
C2	C3	HC31	111.2°	109.5°
C2	C3	HC32	111.2°	109.4°
HC21	C2	HC22	97.0°	109.5°
N4	C3	HC31	111.1°	109.4°
N4	C3	HC32	111.1°	109.5°
C3	N4	C5	121.3°	120.0°
C3	N4	HN41	124.1°	120.0°
HC31	C3	HC32	99.2°	109.5°
C5	N4	HN41	114.6°	120.0°
N4	C5	C6	121.6°	120.0°
N4	C5	O21	123.3°	120.0°
C6	C5	O21	115.1°	120.0°
C5	C6	N7	112.5°	110.3°
C5	C6	C20	114.5°	110.4°
C5	C6	HC61	102.1°	110.3°
N7	C6	C20	103.5°	104.7°
N7	C6	HC61	113.3°	110.6°
C6	N7	S8	115.5°	125.6°
C6	N7	C18	111.4°	108.7°
C20	C6	HC61	111.3°	110.4°
C6	C20	C19	102.9°	101.5°
C6	C20	H201	114.8°	111.2°
C6	C20	H202	114.7°	110.9°
S8	N7	C18	116.9°	125.6°
N7	S8	C9	113.6°	107.4°
N7	S8	O16	108.8°	105.7°
N7	S8	O17	108.0°	105.8°
N7	C18	C19	103.3°	107.3°
N7	C18	H181	114.5°	109.9°
N7	C18	H182	114.6°	109.9°
C9	S8	O16	108.2°	105.8°
C9	S8	O17	108.7°	105.8°
S8	C9	C10	118.1°	120.1°
S8	C9	C14	120.1°	120.0°
O16	S8	O17	109.5°	125.4°
C10	C9	C14	121.9°	119.9°
C9	C10	C11	118.9°	120.1°
C9	C10	H101	120.6°	120.0°
C9	C14	C13	118.9°	120.0°
C9	C14	H141	120.2°	120.0°
C11	C10	H101	120.5°	120.0°
C10	C11	C12	120.5°	120.0°
C10	C11	H111	119.6°	120.0°
C12	C11	H111	119.9°	120.0°
C11	C12	C13	119.5°	120.0°
C11	C12	C15	120.7°	120.0°
C13	C12	C15	119.8°	120.0°
C12	C13	C14	120.3°	120.0°
C12	C13	H131	120.2°	120.0°
C12	C15	H151	120.7°	109.5°
C12	C15	H152	108.3°	109.5°
C12	C15	H153	108.2°	109.5°
C14	C13	H131	119.5°	120.0°
C13	C14	H141	120.9°	120.0°
H151	C15	H152	108.2°	109.4°
H151	C15	H153	108.2°	109.5°
H152	C15	H153	101.7°	109.5°
C19	C18	H181	114.5°	109.8°
C19	C18	H182	114.5°	109.9°
C18	C19	C20	103.9°	102.9°
C18	C19	H191	114.3°	110.7°
C18	C19	H192	114.4°	110.7°
H181	C18	H182	95.9°	110.0°
C20	C19	H191	114.3°	110.7°
C20	C19	H192	114.3°	110.7°
C19	C20	H201	114.7°	111.0°
C19	C20	H202	114.7°	111.0°
H191	C19	H192	96.1°	110.8°
H201	C20	H202	95.7°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C2	C3	HC21	125.3°	120.0°
S1	C2	C3	HC22	125.3°	120.0°
S1	C2	HC21	HC22	119.4°	120.0°
S1	C2	C3	N4	168.4°	180.0°
S1	C2	C3	HC31	66.3°	60.0°
S1	C2	C3	HC32	43.2°	60.0°
HS1	S1	C2	C3	180.0°	180.0°
HS1	S1	C2	HC21	54.8°	60.0°
HS1	S1	C2	HC22	54.7°	60.0°
C3	C2	HC21	HC22	119.4°	119.9°
C2	C3	N4	HC31	125.3°	120.0°
C2	C3	N4	HC32	125.3°	120.0°
C2	C3	HC31	HC32	117.1°	120.0°
C2	C3	N4	C5	82.3°	180.0°
C2	C3	N4	HN41	97.8°	0.1°
HC21	C2	C3	N4	43.1°	60.0°
HC21	C2	C3	HC31	168.4°	180.0°
HC21	C2	C3	HC32	82.1°	60.0°
HC22	C2	C3	N4	66.3°	59.9°
HC22	C2	C3	HC31	59.0°	60.0°
HC22	C2	C3	HC32	168.4°	180.0°
N4	C3	HC31	HC32	116.9°	120.1°
C3	N4	C5	HN41	179.9°	179.9°
C3	N4	C5	C6	159.0°	180.0°
C3	N4	C5	O21	21.4°	0.0°
HC31	C3	N4	C5	152.4°	60.1°
HC31	C3	N4	HN41	27.5°	120.0°
HC32	C3	N4	C5	43.0°	60.0°
HC32	C3	N4	HN41	136.9°	119.9°
N4	C5	C6	O21	179.6°	180.0°
N4	C5	C6	N7	136.5°	144.8°
N4	C5	C6	C20	105.6°	99.9°
N4	C5	C6	HC61	14.7°	22.3°
HN41	N4	C5	C6	21.1°	0.0°
HN41	N4	C5	O21	158.5°	179.9°
C5	C6	N7	C20	124.1°	118.8°
C5	C6	N7	HC61	115.2°	122.3°
C5	C6	C20	HC61	115.1°	122.2°
C5	C6	N7	S8	87.0°	37.1°
C5	C6	N7	C18	136.6°	143.2°
C5	C6	C20	C19	154.2°	156.0°
C5	C6	C20	H201	80.5°	37.9°
C5	C6	C20	H202	28.9°	86.0°
O21	C5	C6	N7	43.9°	35.2°
O21	C5	C6	C20	74.0°	80.0°
O21	C5	C6	HC61	165.7°	157.7°
N7	C6	C20	HC61	122.1°	119.1°
C6	N7	S8	C18	133.9°	179.6°
C6	N7	S8	C9	74.0°	96.5°
C6	N7	S8	O16	165.5°	16.1°
C6	N7	S8	O17	46.7°	150.9°
C6	N7	C18	C19	11.7°	1.3°
C6	N7	C18	H181	113.5°	120.7°
C6	N7	C18	H182	137.0°	118.1°
N7	C6	C20	C19	31.4°	37.3°
N7	C6	C20	H201	156.6°	80.8°
N7	C6	C20	H202	93.9°	155.3°
C20	C6	N7	S8	148.9°	155.9°
C20	C6	N7	C18	12.4°	24.4°
C6	C20	C19	C18	39.2°	35.7°
C6	C20	C19	H201	125.3°	118.3°
C6	C20	C19	H202	125.3°	117.9°
C6	C20	C19	H191	164.5°	154.0°
C6	C20	C19	H192	86.1°	82.7°
C6	C20	H201	H202	120.6°	123.9°
HC61	C6	N7	S8	28.2°	85.2°
HC61	C6	N7	C18	108.2°	94.5°
HC61	C6	C20	C19	90.7°	81.8°
HC61	C6	C20	H201	34.6°	160.1°
HC61	C6	C20	H202	144.0°	36.2°
N7	S8	C9	O16	120.9°	112.6°
N7	S8	C9	O17	120.2°	112.6°
N7	S8	O16	O17	117.9°	123.1°
N7	S8	C9	C10	83.7°	81.2°
N7	S8	C9	C14	95.8°	98.8°
S8	N7	C18	C19	124.0°	179.0°
S8	N7	C18	H181	110.8°	59.6°
S8	N7	C18	H182	1.3°	61.6°
C18	N7	S8	C9	60.0°	83.1°
C18	N7	S8	O16	60.6°	164.2°
C18	N7	S8	O17	179.4°	29.5°
N7	C18	C19	H181	125.3°	119.4°
N7	C18	C19	H182	125.3°	119.4°
N7	C18	H181	H182	120.5°	121.1°
N7	C18	C19	C20	31.3°	22.2°
N7	C18	C19	H191	156.5°	140.5°
N7	C18	C19	H192	94.0°	96.2°
C9	S8	O16	O17	118.3°	123.1°
S8	C9	C10	C14	179.5°	180.0°
S8	C9	C10	C11	179.8°	179.9°
S8	C9	C10	H101	0.3°	0.0°
S8	C9	C14	C13	179.6°	179.9°
S8	C9	C14	H141	0.4°	0.0°
O16	S8	C9	C10	155.4°	166.2°
O16	S8	C9	C14	25.1°	13.8°
O17	S8	C9	C10	36.6°	31.4°
O17	S8	C9	C14	144.0°	148.6°
C9	C10	C11	H101	180.0°	179.9°
C9	C10	C11	C12	0.9°	0.1°
C9	C10	C11	H111	179.2°	180.0°
C10	C9	C14	C13	0.1°	0.1°
C10	C9	C14	H141	179.8°	180.0°
C14	C9	C10	C11	0.8°	0.1°
C14	C9	C10	H101	179.2°	180.0°
C9	C14	C13	C12	0.3°	0.4°
C9	C14	C13	H141	180.0°	179.9°
C9	C14	C13	H131	179.6°	179.9°
C10	C11	C12	H111	179.9°	179.9°
C10	C11	C12	C13	0.5°	0.2°
C10	C11	C12	C15	179.5°	179.9°
H101	C10	C11	C12	179.1°	180.0°
H101	C10	C11	H111	0.9°	0.1°
C11	C12	C13	C15	179.9°	179.7°
C11	C12	C13	C14	0.2°	0.5°
C11	C12	C13	H131	179.8°	180.0°
C11	C12	C15	H151	180.0°	90.0°
C11	C12	C15	H152	54.7°	150.0°
C11	C12	C15	H153	54.7°	30.0°
H111	C11	C12	C13	179.6°	179.7°
H111	C11	C12	C15	0.5°	0.0°
C12	C13	C14	H131	179.9°	179.5°
C12	C13	C14	H141	179.7°	179.7°
C13	C12	C15	H151	0.0°	90.3°
C13	C12	C15	H152	125.4°	29.7°
C13	C12	C15	H153	125.2°	149.7°
C15	C12	C13	C14	179.9°	179.8°
C15	C12	C13	H131	0.2°	0.3°
C12	C15	H151	H152	125.4°	120.0°
C12	C15	H151	H153	125.2°	120.0°
C12	C15	H152	H153	113.9°	120.0°
H131	C13	C14	H141	0.3°	0.2°
H151	C15	H152	H153	113.8°	120.0°
C19	C18	H181	H182	120.4°	121.1°
C18	C19	C20	H191	125.3°	118.3°
C18	C19	C20	H192	125.3°	118.3°
C18	C19	H191	H192	120.3°	123.2°
C18	C19	C20	H201	164.5°	82.6°
C18	C19	C20	H202	86.1°	153.6°
H181	C18	C19	C20	94.0°	97.3°
H181	C18	C19	H191	31.3°	21.1°
H181	C18	C19	H192	140.7°	144.4°
H182	C18	C19	C20	156.5°	141.6°
H182	C18	C19	H191	78.2°	100.1°
H182	C18	C19	H192	31.3°	23.2°
C20	C19	H191	H192	120.1°	123.3°
C19	C20	H201	H202	120.6°	123.9°
H191	C19	C20	H201	70.2°	35.7°
H191	C19	C20	H202	39.2°	88.1°
H192	C19	C20	H201	39.2°	159.1°
H192	C19	C20	H202	148.6°	35.2°

Definition date:	2000-06-13
Last modified:	2024-09-27
Release status:	REL
Processing site:	EBI
Derived from:	1F4C