04F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O22	C21	sing	1.43Å	1.43Å
C21	C20	sing	1.53Å	1.54Å
C20	C24	sing	1.53Å	1.52Å
C20	N19	sing	1.47Å	1.46Å
C24	C25	sing	1.53Å	1.52Å
C26	C27	sing	1.54Å	1.53Å
C26	C25	sing	1.55Å	1.53Å
C27	N28	sing	1.47Å	1.48Å
C25	C29	sing	1.51Å	1.49Å
C29	N28	sing	1.34Å	1.38Å
C29	O30	doub	1.21Å	1.22Å
N19	H15	sing	1.01Å	1.00Å
C20	H16	sing	1.09Å	1.10Å
C21	H17	sing	1.09Å	1.10Å
O22	H19	sing	0.97Å	0.95Å
C24	H20	sing	1.09Å	1.10Å
C24	H21	sing	1.09Å	1.10Å
C25	H22	sing	1.09Å	1.10Å
C26	H23	sing	1.09Å	1.10Å
C26	H24	sing	1.09Å	1.10Å
C27	H25	sing	1.09Å	1.10Å
C27	H26	sing	1.09Å	1.10Å
N28	H27	sing	0.97Å	1.00Å
C21	S1	sing	1.81Å	39.32Å
S1	O1	doub	1.42Å	0.00Å
S1	O2	doub	1.42Å	0.00Å
S1	O3	sing	1.52Å	0.00Å
O3	H31	sing	0.97Å	0.00Å
N19	H2	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O22	C21	C20	110.9°	109.5°
O22	C21	H17	103.0°	109.5°
C21	O22	H19	109.5°	114.0°
O22	C21	S1	90.8°	109.5°
C21	C20	C24	108.2°	109.4°
C21	C20	N19	110.5°	109.5°
C21	C20	H16	108.2°	109.5°
C20	C21	H17	102.1°	109.5°
C20	C21	S1	151.2°	109.5°
C24	C20	N19	112.2°	109.4°
C20	C24	C25	112.7°	109.4°
C24	C20	H16	108.4°	109.5°
C20	C24	H20	108.7°	109.5°
C20	C24	H21	108.6°	109.5°
C20	N19	H15	109.5°	111.0°
N19	C20	H16	109.2°	109.5°
C20	N19	H2	109.5°	111.0°
C24	C25	C26	112.5°	110.5°
C24	C25	C29	110.5°	110.5°
C25	C24	H20	108.7°	109.5°
C25	C24	H21	108.6°	109.5°
C24	C25	H22	110.9°	110.5°
C27	C26	C25	104.5°	101.8°
C26	C27	N28	107.7°	105.5°
C27	C26	H23	110.7°	111.0°
C27	C26	H24	110.7°	111.0°
C26	C27	H25	109.9°	110.3°
C26	C27	H26	109.9°	110.3°
C26	C25	C29	100.5°	104.1°
C26	C25	H22	110.7°	110.6°
C25	C26	H23	110.7°	110.9°
C25	C26	H24	110.7°	110.9°
C27	N28	C29	105.2°	111.3°
N28	C27	H25	109.9°	110.2°
N28	C27	H26	109.9°	110.2°
C27	N28	H27	127.4°	124.3°
C25	C29	N28	115.5°	110.2°
C25	C29	O30	123.7°	124.9°
C29	C25	H22	111.4°	110.5°
N28	C29	O30	120.8°	124.9°
C29	N28	H27	127.4°	124.4°
H15	N19	H2	109.5°	111.0°
H17	C21	S1	90.5°	109.5°
H20	C24	H21	109.5°	109.5°
H23	C26	H24	109.5°	110.9°
H25	C27	H26	109.5°	110.3°
C21	S1	O1	90.0°	110.5°
C21	S1	O2	90.0°	110.5°
C21	S1	O3	90.0°	104.5°
O1	S1	O2	90.0°	121.1°
O1	S1	O3	90.0°	104.3°
O2	S1	O3	90.0°	104.3°
S1	O3	H31	90.0°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O22	C21	C20	H17	109.2°	120.0°
O22	C21	C20	S1	136.6°	120.0°
O22	C21	C20	C24	169.6°	65.0°
O22	C21	C20	N19	67.1°	55.0°
O22	C21	C20	H16	52.3°	175.0°
O22	C21	H17	S1	91.0°	120.0°
O22	C21	S1	O1	90.0°	56.6°
O22	C21	S1	O2	90.0°	166.7°
O22	C21	S1	O3	90.0°	55.0°
C21	C20	C24	N19	122.2°	120.0°
C21	C20	C24	H16	117.1°	120.0°
C21	C20	N19	H16	118.8°	120.1°
C21	C20	C24	C25	179.8°	65.5°
C21	C20	N19	H15	180.0°	55.5°
C20	C21	H17	S1	154.0°	120.0°
C20	C21	O22	H19	180.0°	60.1°
C21	C20	C24	H20	59.3°	174.5°
C21	C20	C24	H21	59.7°	54.5°
C20	C21	S1	O1	90.0°	63.4°
C20	C21	S1	O2	90.0°	73.4°
C20	C21	S1	O3	90.0°	175.0°
C21	C20	N19	H2	60.0°	179.5°
C24	C20	N19	H16	120.2°	120.0°
C20	C24	C25	H20	120.5°	120.0°
C20	C24	C25	H21	120.5°	120.0°
C20	C24	C25	C26	65.2°	179.9°
C20	C24	C25	C29	176.6°	65.4°
C24	C20	N19	H15	59.1°	64.4°
C24	C20	C21	H17	81.2°	55.0°
C20	C24	H20	H21	118.5°	120.0°
C20	C24	C25	H22	59.3°	57.3°
C24	C20	C21	S1	33.0°	175.0°
C24	C20	N19	H2	179.1°	59.6°
N19	C20	C24	C25	57.6°	174.5°
C20	N19	H15	H2	120.0°	124.0°
N19	C20	C21	H17	42.1°	175.0°
N19	C20	C24	H20	62.9°	54.5°
N19	C20	C24	H21	178.1°	65.5°
N19	C20	C21	S1	156.2°	65.0°
C24	C25	C26	C27	142.0°	93.9°
C24	C25	C26	C29	117.5°	118.7°
C24	C25	C26	H22	124.7°	122.6°
C24	C25	C29	H22	123.7°	122.6°
C24	C25	C29	N28	140.6°	102.4°
C24	C25	C29	O30	39.5°	77.6°
C25	C24	C20	H16	63.1°	54.5°
C25	C24	H20	H21	118.5°	120.0°
C24	C25	C26	H23	98.9°	24.3°
C24	C25	C26	H24	22.7°	148.0°
C27	C26	C25	H23	119.2°	118.2°
C27	C26	C25	H24	119.2°	118.2°
C26	C27	N28	H25	119.7°	119.0°
C26	C27	N28	H26	119.7°	119.0°
C27	C26	C25	C29	24.5°	24.8°
C26	C27	N28	C29	8.5°	17.0°
C27	C26	C25	H22	93.4°	143.5°
C27	C26	H23	H24	122.3°	123.9°
C26	C27	H25	H26	120.8°	122.0°
C26	C27	N28	H27	171.5°	163.0°
C25	C26	C27	N28	21.4°	25.4°
C26	C25	C29	H22	117.3°	118.8°
C26	C25	C29	N28	21.7°	16.3°
C26	C25	C29	O30	158.5°	163.8°
C26	C25	C24	H20	174.3°	60.1°
C26	C25	C24	H21	55.2°	59.9°
C25	C26	H23	H24	122.3°	123.7°
C25	C26	C27	H25	141.1°	93.5°
C25	C26	C27	H26	98.3°	144.4°
C27	N28	C29	C25	8.8°	0.4°
C27	N28	C29	H27	180.0°	180.0°
C27	N28	C29	O30	171.4°	179.6°
N28	C27	C26	H23	140.6°	143.5°
N28	C27	C26	H24	97.8°	92.7°
N28	C27	H25	H26	120.8°	122.0°
C25	C29	N28	O30	179.8°	179.9°
C29	C25	C24	H20	62.9°	54.6°
C29	C25	C24	H21	56.2°	174.7°
C29	C25	C26	H23	143.6°	143.0°
C29	C25	C26	H24	94.8°	93.3°
C25	C29	N28	H27	171.2°	179.6°
N28	C29	C25	H22	95.6°	135.0°
C29	N28	C27	H25	128.2°	102.0°
C29	N28	C27	H26	111.2°	136.0°
O30	C29	C25	H22	84.2°	45.0°
O30	C29	N28	H27	8.6°	0.5°
H15	N19	C20	H16	61.1°	175.6°
H16	C20	C21	H17	161.5°	65.0°
H16	C20	C24	H20	176.4°	65.5°
H16	C20	C24	H21	57.4°	174.5°
H16	C20	C21	S1	84.3°	55.0°
H16	C20	N19	H2	58.9°	60.4°
H17	C21	O22	H19	71.4°	180.0°
H17	C21	S1	O1	90.0°	176.6°
H17	C21	S1	O2	90.0°	46.6°
H17	C21	S1	O3	90.0°	65.0°
H19	O22	C21	S1	19.3°	59.9°
H20	C24	C25	H22	61.2°	177.2°
H21	C24	C25	H22	179.8°	62.7°
H22	C25	C26	H23	25.8°	98.3°
H22	C25	C26	H24	147.4°	25.4°
H23	C26	C27	H25	99.7°	24.6°
H23	C26	C27	H26	20.9°	97.5°
H24	C26	C27	H25	21.9°	148.4°
H24	C26	C27	H26	142.4°	26.3°
H25	C27	N28	H27	51.8°	78.0°
H26	C27	N28	H27	68.8°	44.0°
C21	S1	O1	O2	90.0°	131.5°
C21	S1	O1	O3	90.0°	111.7°
C21	S1	O2	O3	90.0°	111.8°
C21	S1	O3	H31	90.0°	180.0°
O1	S1	O2	O3	90.0°	116.8°
O1	S1	O3	H31	90.0°	64.0°
O2	S1	O3	H31	90.0°	63.9°

Release date:	2012-08-31
Definition date:	2012-06-20
Last modified:	2012-08-31
Release status:	REL
Processing site:	null
Derived from:	3UR9