SG1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C2	sing	1.76Å	1.79Å
S1	N17	sing	1.66Å	1.63Å
S1	O18	doub	1.42Å	1.45Å
S1	O19	doub	1.42Å	1.43Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	C16	sing	1.38Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.40Å	Aromatic
C3	H31	sing	1.08Å	1.10Å
C4	C5	doub	1.39Å	1.39Å	Aromatic
C4	H41	sing	1.08Å	1.10Å
C5	N6	sing	1.40Å	1.43Å
C5	C12	sing	1.39Å	1.41Å	Aromatic
N6	C7	sing	1.34Å	1.34Å
N6	C11	sing	1.47Å	1.46Å
C7	O8	doub	1.21Å	1.24Å
C7	C9	sing	1.51Å	1.51Å
C9	C10	sing	1.55Å	1.54Å
C9	H91	sing	1.09Å	1.12Å
C9	H92	sing	1.09Å	1.11Å
C10	C11	sing	1.55Å	1.54Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.11Å
C11	H111	sing	1.09Å	1.11Å
C11	H112	sing	1.09Å	1.12Å
C12	N13	sing	1.48Å	1.36Å
C12	C16	doub	1.38Å	1.39Å	Aromatic
N13	O14	sing	1.22Å	1.22Å
N13	O15	doub	1.22Å	1.22Å
C16	H161	sing	1.08Å	1.10Å
N17	H171	sing	0.97Å	1.02Å
N17	H172	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	S1	N17	102.5°	107.4°
C2	S1	O18	107.4°	105.8°
C2	S1	O19	109.6°	105.8°
S1	C2	C3	121.9°	119.9°
S1	C2	C16	118.8°	120.0°
N17	S1	O18	109.6°	105.8°
N17	S1	O19	107.3°	105.7°
S1	N17	H171	114.8°	120.0°
S1	N17	H172	102.5°	120.1°
O18	S1	O19	119.2°	125.3°
C3	C2	C16	119.2°	120.1°
C2	C3	C4	119.3°	120.1°
C2	C3	H31	120.1°	119.9°
C2	C16	C12	121.5°	120.1°
C2	C16	H161	119.6°	120.0°
C4	C3	H31	120.7°	120.0°
C3	C4	C5	121.6°	119.9°
C3	C4	H41	119.4°	120.0°
C5	C4	H41	119.0°	120.0°
C4	C5	N6	118.9°	120.0°
C4	C5	C12	118.6°	119.9°
N6	C5	C12	122.5°	120.1°
C5	N6	C7	124.3°	124.4°
C5	N6	C11	121.1°	124.3°
C5	C12	N13	123.3°	120.0°
C5	C12	C16	118.7°	119.9°
C7	N6	C11	114.5°	111.3°
N6	C7	O8	127.2°	124.9°
N6	C7	C9	110.1°	110.1°
N6	C11	C10	104.3°	105.4°
N6	C11	H111	114.2°	110.3°
N6	C11	H112	114.2°	110.3°
O8	C7	C9	122.7°	125.0°
C7	C9	C10	104.5°	104.3°
C7	C9	H91	114.1°	110.6°
C7	C9	H92	114.1°	110.3°
C10	C9	H91	114.1°	110.4°
C10	C9	H92	114.1°	110.5°
C9	C10	C11	106.3°	101.7°
C9	C10	H101	113.4°	111.0°
C9	C10	H102	113.4°	111.0°
H91	C9	H92	96.4°	110.6°
C11	C10	H101	113.4°	110.9°
C11	C10	H102	113.4°	110.9°
C10	C11	H111	114.2°	110.2°
C10	C11	H112	114.2°	110.2°
H101	C10	H102	97.1°	110.9°
H111	C11	H112	96.3°	110.3°
N13	C12	C16	118.0°	120.1°
C12	N13	O14	117.4°	120.0°
C12	N13	O15	118.3°	120.0°
C12	C16	H161	118.9°	119.9°
O14	N13	O15	124.3°	120.0°
H171	N17	H172	114.9°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	S1	N17	O18	113.8°	112.7°
C2	S1	N17	O19	115.4°	112.6°
C2	S1	O18	O19	125.3°	123.2°
S1	C2	C3	C16	175.7°	179.7°
S1	C2	C3	C4	176.8°	180.0°
S1	C2	C3	H31	3.2°	0.1°
S1	C2	C16	C12	172.4°	179.7°
S1	C2	C16	H161	7.6°	0.3°
C2	S1	N17	H171	54.7°	0.1°
C2	S1	N17	H172	180.0°	179.7°
N17	S1	O18	O19	124.1°	123.0°
N17	S1	C2	C3	28.9°	90.0°
N17	S1	C2	C16	155.4°	90.3°
S1	N17	H171	H172	118.5°	179.8°
O18	S1	C2	C3	144.3°	22.6°
O18	S1	C2	C16	40.0°	157.1°
O18	S1	N17	H171	168.6°	112.6°
O18	S1	N17	H172	66.1°	67.6°
O19	S1	C2	C3	84.9°	157.4°
O19	S1	C2	C16	90.8°	22.3°
O19	S1	N17	H171	60.6°	112.7°
O19	S1	N17	H172	64.7°	67.1°
C2	C3	C4	H31	180.0°	179.9°
C2	C3	C4	C5	1.7°	0.0°
C2	C3	C4	H41	178.3°	180.0°
C3	C2	C16	C12	3.4°	0.5°
C3	C2	C16	H161	176.6°	180.0°
C16	C2	C3	C4	1.1°	0.2°
C16	C2	C3	H31	178.9°	179.7°
C2	C16	C12	C5	10.4°	0.6°
C2	C16	C12	N13	168.5°	179.8°
C2	C16	C12	H161	180.0°	179.5°
C3	C4	C5	H41	180.0°	180.0°
C3	C4	C5	N6	172.3°	180.0°
C3	C4	C5	C12	8.7°	0.0°
H31	C3	C4	C5	178.4°	179.9°
H31	C3	C4	H41	1.6°	0.1°
C4	C5	N6	C12	178.9°	179.9°
C4	C5	N6	C7	77.5°	90.3°
C4	C5	N6	C11	105.8°	90.1°
C4	C5	C12	N13	166.0°	180.0°
C4	C5	C12	C16	12.8°	0.3°
H41	C4	C5	N6	7.7°	0.0°
H41	C4	C5	C12	171.3°	180.0°
C5	N6	C7	C11	176.9°	179.7°
C5	N6	C7	O8	0.9°	0.1°
C5	N6	C7	C9	179.7°	179.5°
C5	N6	C11	C10	177.3°	163.0°
C5	N6	C11	H111	52.1°	44.0°
C5	N6	C11	H112	57.4°	78.0°
N6	C5	C12	N13	12.9°	0.1°
N6	C5	C12	C16	168.2°	179.7°
C12	C5	N6	C7	103.5°	89.6°
C12	C5	N6	C11	73.1°	90.0°
C5	C12	N13	C16	178.8°	179.7°
C5	C12	N13	O14	90.7°	180.0°
C5	C12	N13	O15	89.8°	0.1°
C5	C12	C16	H161	169.6°	180.0°
N6	C7	O8	C9	178.7°	179.5°
N6	C7	C9	C10	0.5°	15.9°
N6	C7	C9	H91	124.8°	134.6°
N6	C7	C9	H92	125.7°	102.8°
C7	N6	C11	C10	5.7°	17.3°
C7	N6	C11	H111	131.0°	136.3°
C7	N6	C11	H112	119.6°	101.7°
C11	N6	C7	O8	177.7°	179.5°
C11	N6	C7	C9	3.4°	0.9°
N6	C11	C10	C9	5.5°	25.5°
N6	C11	C10	H111	125.3°	119.0°
N6	C11	C10	H112	125.3°	119.0°
N6	C11	C10	H101	130.8°	92.7°
N6	C11	C10	H102	119.8°	143.6°
N6	C11	H111	H112	120.1°	122.0°
O8	C7	C9	C10	178.5°	163.7°
O8	C7	C9	H91	56.3°	45.0°
O8	C7	C9	H92	53.2°	77.6°
C7	C9	C10	H91	125.3°	118.9°
C7	C9	C10	H92	125.3°	118.5°
C7	C9	H91	H92	120.0°	122.5°
C7	C9	C10	C11	3.8°	24.6°
C7	C9	C10	H101	129.1°	93.5°
C7	C9	C10	H102	121.5°	142.7°
C10	C9	H91	H92	120.0°	122.6°
C9	C10	C11	H101	125.3°	118.1°
C9	C10	C11	H102	125.3°	118.1°
C9	C10	H101	H102	119.3°	123.9°
C9	C10	C11	H111	130.8°	144.4°
C9	C10	C11	H112	119.7°	93.6°
H91	C9	C10	C11	121.5°	143.5°
H91	C9	C10	H101	3.8°	25.4°
H91	C9	C10	H102	113.3°	98.4°
H92	C9	C10	C11	129.1°	93.9°
H92	C9	C10	H101	105.7°	148.0°
H92	C9	C10	H102	3.8°	24.2°
C11	C10	H101	H102	119.3°	123.8°
C10	C11	H111	H112	120.1°	122.0°
H101	C10	C11	H111	103.9°	26.3°
H101	C10	C11	H112	5.5°	148.3°
H102	C10	C11	H111	5.5°	97.4°
H102	C10	C11	H112	115.0°	24.5°
C12	N13	O14	O15	179.4°	180.0°
N13	C12	C16	H161	11.5°	0.3°
C16	C12	N13	O14	88.1°	0.3°
C16	C12	N13	O15	91.3°	179.8°

Definition date:	2002-02-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1KWQ