SCV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.52Å	1.52Å
C1	O1	doub	1.22Å	1.44Å
C1	O2	sing	1.36Å	1.45Å
C2	C3	sing	1.54Å	1.55Å
C2	N1	sing	1.46Å	1.50Å
C2	HC2	sing	1.10Å	1.12Å
C3	C4	sing	1.53Å	1.55Å
C3	HC31	sing	1.10Å	1.12Å
C3	HC32	sing	1.10Å	1.12Å
C4	C5	sing	1.53Å	1.54Å
C4	HC41	sing	1.10Å	1.11Å
C4	HC42	sing	1.10Å	1.12Å
C7	N2	sing	1.44Å	1.46Å
C7	C8	sing	1.52Å	1.53Å
C7	C9	sing	1.51Å	1.49Å
C7	HC7	sing	1.09Å	1.11Å
C10	C12	sing	1.54Å	1.55Å
C10	O5	sing	1.43Å	1.47Å
C10	C11	sing	1.52Å	1.54Å
C10	HC01	sing	1.10Å	1.12Å
C12	C13	sing	1.53Å	1.53Å
C12	C14	sing	1.53Å	1.54Å
C12	HC21	sing	1.10Å	1.11Å
C13	H131	sing	1.09Å	1.12Å
C13	H132	sing	1.10Å	1.12Å
C13	H133	sing	1.10Å	1.12Å
C5	C6	sing	1.52Å	1.53Å
C5	HC51	sing	1.10Å	1.11Å
C5	HC52	sing	1.10Å	1.12Å
N1	HN11	sing	1.00Å	1.02Å
N1	HN12	sing	1.00Å	1.02Å
O2	HO2	sing	0.98Å	0.95Å
O5	C8	sing	1.36Å	1.34Å
C11	O6	sing	1.36Å	1.26Å
C11	O7	doub	1.22Å	1.25Å
C14	H141	sing	1.10Å	1.12Å
C14	H142	sing	1.10Å	1.12Å
C14	H143	sing	1.09Å	1.11Å
O6	HO6	sing	0.98Å	0.95Å
C6	O3	doub	1.23Å	1.25Å
C6	N2	sing	1.39Å	1.34Å
N2	HN2	sing	1.02Å	1.02Å
O4	C8	doub	1.23Å	1.24Å
C9	O8	doub	1.23Å	1.21Å
C9	S	sing	1.76Å	1.79Å
HS1	S	sing	1.34Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	133.2°	126.3°
C2	C1	O2	123.0°	110.5°
C1	C2	C3	102.6°	112.1°
C1	C2	N1	96.7°	108.2°
C1	C2	HC2	113.2°	107.5°
O1	C1	O2	103.8°	123.2°
C1	O2	HO2	123.0°	111.9°
C3	C2	N1	116.3°	111.5°
C3	C2	HC2	113.2°	109.4°
C2	C3	C4	108.8°	114.5°
C2	C3	HC31	112.4°	108.8°
C2	C3	HC32	112.5°	109.2°
N1	C2	HC2	113.2°	107.8°
C2	N1	HN11	96.7°	118.0°
C2	N1	HN12	117.2°	118.0°
C4	C3	HC31	112.4°	108.9°
C4	C3	HC32	112.5°	108.8°
C3	C4	C5	108.4°	111.1°
C3	C4	HC41	112.6°	110.2°
C3	C4	HC42	112.6°	110.0°
HC31	C3	HC32	98.0°	106.3°
C5	C4	HC41	112.6°	109.3°
C5	C4	HC42	112.6°	109.3°
C4	C5	C6	109.9°	112.4°
C4	C5	HC51	112.0°	109.9°
C4	C5	HC52	112.1°	109.9°
HC41	C4	HC42	97.8°	106.8°
N2	C7	C8	106.4°	112.2°
N2	C7	C9	114.8°	106.4°
N2	C7	HC7	111.8°	105.7°
C7	N2	C6	124.1°	122.1°
C7	N2	HN2	118.0°	118.2°
C8	C7	C9	99.6°	112.7°
C8	C7	HC7	111.8°	107.9°
C7	C8	O5	114.7°	112.1°
C7	C8	O4	122.6°	122.7°
C9	C7	HC7	111.7°	111.8°
C7	C9	O8	118.4°	124.1°
C7	C9	S	115.7°	114.8°
C12	C10	O5	107.2°	109.9°
C12	C10	C11	123.5°	112.9°
C12	C10	HC01	105.4°	111.9°
C10	C12	C13	98.5°	110.9°
C10	C12	C14	121.0°	112.5°
C10	C12	HC21	108.6°	108.9°
O5	C10	C11	108.7°	105.3°
O5	C10	HC01	105.3°	106.7°
C10	O5	C8	123.6°	115.7°
C11	C10	HC01	105.4°	109.8°
C10	C11	O6	117.7°	112.5°
C10	C11	O7	116.8°	124.6°
C13	C12	C14	110.7°	109.3°
C13	C12	HC21	108.6°	107.1°
C12	C13	H131	98.5°	111.4°
C12	C13	H132	116.4°	111.2°
C12	C13	H133	116.5°	110.8°
C14	C12	HC21	108.6°	108.0°
C12	C14	H141	121.0°	111.3°
C12	C14	H142	108.1°	110.9°
C12	C14	H143	108.1°	111.3°
H131	C13	H132	116.4°	108.1°
H131	C13	H133	116.5°	107.2°
H132	C13	H133	93.9°	108.0°
C6	C5	HC51	112.1°	108.2°
C6	C5	HC52	112.1°	108.2°
C5	C6	O3	122.4°	123.4°
C5	C6	N2	114.2°	111.7°
HC51	C5	HC52	98.3°	108.0°
HN11	N1	HN12	117.2°	122.6°
O5	C8	O4	121.8°	125.2°
O6	C11	O7	124.1°	122.9°
C11	O6	HO6	117.7°	115.3°
H141	C14	H142	108.1°	107.9°
H141	C14	H143	108.1°	108.3°
H142	C14	H143	101.8°	107.0°
O3	C6	N2	120.7°	125.0°
C6	N2	HN2	118.0°	119.7°
O8	C9	S	125.5°	121.1°
C9	S	HS1	109.5°	96.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O2	179.8°	179.2°
C1	C2	C3	N1	104.1°	121.6°
C1	C2	C3	HC2	122.3°	119.2°
C1	C2	N1	HC2	118.8°	116.0°
C1	C2	C3	C4	172.2°	57.8°
C1	C2	C3	HC31	62.6°	180.0°
C1	C2	C3	HC32	46.9°	64.4°
C1	C2	N1	HN11	180.0°	32.9°
C1	C2	N1	HN12	54.8°	133.8°
C2	C1	O2	HO2	180.0°	179.2°
O1	C1	C2	C3	112.5°	119.7°
O1	C1	C2	N1	6.4°	3.8°
O1	C1	C2	HC2	125.2°	120.0°
O1	C1	O2	HO2	0.2°	0.0°
O2	C1	C2	C3	67.2°	61.1°
O2	C1	C2	N1	173.8°	175.5°
O2	C1	C2	HC2	55.0°	59.2°
C3	C2	N1	HC2	133.6°	120.1°
C2	C3	C4	HC31	125.3°	122.1°
C2	C3	C4	HC32	125.3°	122.4°
C2	C3	HC31	HC32	118.4°	117.4°
C2	C3	C4	C5	177.6°	177.8°
C2	C3	C4	HC41	52.4°	60.9°
C2	C3	C4	HC42	57.1°	56.6°
C3	C2	N1	HN11	72.4°	91.0°
C3	C2	N1	HN12	52.9°	102.4°
N1	C2	C3	C4	68.0°	63.8°
N1	C2	C3	HC31	166.7°	58.4°
N1	C2	C3	HC32	57.3°	174.0°
C2	N1	HN11	HN12	125.3°	166.0°
HC2	C2	C3	C4	65.6°	177.0°
HC2	C2	C3	HC31	59.7°	60.8°
HC2	C2	C3	HC32	169.2°	54.8°
HC2	C2	N1	HN11	61.2°	148.9°
HC2	C2	N1	HN12	173.5°	17.7°
C4	C3	HC31	HC32	118.4°	117.1°
C3	C4	C5	HC41	125.3°	121.9°
C3	C4	C5	HC42	125.3°	121.6°
C3	C4	HC41	HC42	118.5°	119.5°
C3	C4	C5	C6	177.9°	178.1°
C3	C4	C5	HC51	52.6°	57.5°
C3	C4	C5	HC52	56.8°	61.2°
HC31	C3	C4	C5	57.1°	60.1°
HC31	C3	C4	HC41	177.6°	61.2°
HC31	C3	C4	HC42	68.2°	178.7°
HC32	C3	C4	C5	52.3°	55.4°
HC32	C3	C4	HC41	72.9°	176.7°
HC32	C3	C4	HC42	177.6°	65.8°
C5	C4	HC41	HC42	118.5°	118.1°
C4	C5	C6	HC51	125.3°	121.6°
C4	C5	C6	HC52	125.3°	121.6°
C4	C5	HC51	HC52	118.0°	119.9°
C4	C5	C6	O3	63.2°	0.0°
C4	C5	C6	N2	98.1°	180.0°
HC41	C4	C5	C6	56.8°	60.0°
HC41	C4	C5	HC51	177.9°	179.4°
HC41	C4	C5	HC52	68.5°	60.7°
HC42	C4	C5	C6	52.6°	56.6°
HC42	C4	C5	HC51	72.7°	64.0°
HC42	C4	C5	HC52	177.9°	177.2°
N2	C7	C8	C9	119.6°	120.1°
N2	C7	C8	HC7	122.3°	116.0°
N2	C7	C9	HC7	128.7°	114.9°
C7	N2	C6	C5	177.9°	180.0°
N2	C7	C8	O5	167.5°	1.4°
C7	N2	C6	O3	16.2°	0.1°
C7	N2	C6	HN2	180.0°	179.2°
N2	C7	C8	O4	23.6°	176.0°
N2	C7	C9	O8	161.2°	35.1°
N2	C7	C9	S	25.2°	146.6°
C8	C7	C9	HC7	118.2°	121.7°
C7	C8	O5	C10	177.1°	177.4°
C7	C8	O5	O4	169.0°	177.4°
C8	C7	N2	C6	127.4°	87.4°
C8	C7	N2	HN2	52.6°	93.3°
C8	C7	C9	O8	85.7°	88.3°
C8	C7	C9	S	87.9°	90.0°
C9	C7	C8	O5	47.9°	118.7°
C9	C7	N2	C6	123.5°	148.9°
C9	C7	N2	HN2	56.5°	30.3°
C9	C7	C8	O4	143.2°	63.9°
C7	C9	O8	S	172.9°	178.2°
C7	C9	S	HS1	145.3°	179.1°
HC7	C7	C8	O5	70.3°	117.4°
HC7	C7	N2	C6	5.2°	30.0°
HC7	C7	N2	HN2	174.9°	149.3°
HC7	C7	C8	O4	98.7°	60.0°
HC7	C7	C9	O8	32.5°	150.0°
HC7	C7	C9	S	153.9°	31.7°
C12	C10	O5	C11	135.6°	121.9°
C12	C10	O5	HC01	111.9°	121.5°
C12	C10	C11	HC01	120.8°	125.6°
C10	C12	C13	C14	127.8°	124.6°
C10	C12	C13	HC21	113.0°	118.7°
C10	C12	C14	HC21	126.5°	120.2°
C10	C12	C13	H131	180.0°	60.9°
C10	C12	C13	H132	54.7°	59.7°
C10	C12	C13	H133	54.7°	179.8°
C12	C10	O5	C8	92.7°	178.4°
C12	C10	C11	O6	135.4°	95.4°
C12	C10	C11	O7	31.8°	84.4°
C10	C12	C14	H141	180.0°	56.2°
C10	C12	C14	H142	54.7°	176.3°
C10	C12	C14	H143	54.7°	64.8°
O5	C10	C11	HC01	112.5°	114.5°
O5	C10	C12	C13	86.6°	65.1°
O5	C10	C12	C14	33.9°	57.6°
O5	C10	C12	HC21	160.4°	177.2°
O5	C10	C11	O6	8.7°	144.7°
O5	C10	C11	O7	158.6°	35.5°
C10	O5	C8	O4	8.0°	0.1°
C11	C10	C12	C13	40.8°	177.6°
C11	C10	C12	C14	161.3°	59.6°
C11	C10	C12	HC21	72.2°	60.0°
C11	C10	O5	C8	131.7°	56.6°
C10	C11	O6	O7	166.2°	179.7°
C10	C11	O6	HO6	179.9°	179.7°
HC01	C10	C12	C13	161.6°	53.1°
HC01	C10	C12	C14	77.9°	175.9°
HC01	C10	C12	HC21	48.6°	64.5°
HC01	C10	O5	C8	19.2°	60.1°
HC01	C10	C11	O6	103.8°	30.2°
HC01	C10	C11	O7	89.0°	150.0°
C13	C12	C14	HC21	119.2°	116.2°
C12	C13	H131	H132	125.2°	122.4°
C12	C13	H131	H133	125.3°	121.4°
C12	C13	H132	H133	122.2°	121.7°
C13	C12	C14	H141	65.7°	67.5°
C13	C12	C14	H142	169.0°	52.6°
C13	C12	C14	H143	59.6°	171.6°
C14	C12	C13	H131	52.1°	174.5°
C14	C12	C13	H132	73.1°	64.9°
C14	C12	C13	H133	177.5°	55.2°
C12	C14	H141	H142	125.3°	121.8°
C12	C14	H141	H143	125.2°	122.7°
C12	C14	H142	H143	113.7°	121.5°
HC21	C12	C13	H131	67.0°	57.8°
HC21	C12	C13	H132	167.7°	178.4°
HC21	C12	C13	H133	58.3°	61.5°
HC21	C12	C14	H141	53.5°	176.3°
HC21	C12	C14	H142	71.8°	63.6°
HC21	C12	C14	H143	178.7°	55.4°
H131	C13	H132	H133	122.2°	115.7°
C6	C5	HC51	HC52	118.0°	116.9°
C5	C6	O3	N2	160.2°	180.0°
C5	C6	N2	HN2	2.1°	0.7°
HC51	C5	C6	O3	171.5°	121.6°
HC51	C5	C6	N2	27.1°	58.4°
HC52	C5	C6	O3	62.0°	121.6°
HC52	C5	C6	N2	136.6°	58.3°
O7	C11	O6	HO6	13.7°	0.0°
H141	C14	H142	H143	113.7°	116.4°
O3	C6	N2	HN2	163.8°	179.3°
O8	C9	S	HS1	27.8°	0.8°

Definition date:	2001-04-20
Last modified:	2021-03-01
Release status:	REL
Processing site:	EBI
Derived from:	1HB2