SAS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.39Å	1.43Å	Aromatic
C1	N1	doub	1.32Å	1.34Å	Aromatic
C1	N2	sing	1.39Å	1.36Å
C2	C3	doub	1.38Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	sing	1.39Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	doub	1.38Å	1.42Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	N1	sing	1.32Å	1.34Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
N2	S1	sing	1.66Å	1.66Å
N2	HN2	sing	0.97Å	1.02Å
S1	O1	doub	1.42Å	1.60Å
S1	O2	doub	1.42Å	1.58Å
S1	C6	sing	1.76Å	1.75Å
C6	C7	doub	1.38Å	1.42Å	Aromatic
C6	C11	sing	1.38Å	1.43Å	Aromatic
C7	C8	sing	1.38Å	1.42Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C9	doub	1.40Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C10	sing	1.40Å	1.46Å	Aromatic
C9	N3	sing	1.37Å	1.25Å
C10	C11	doub	1.38Å	1.41Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	H11	sing	1.08Å	1.10Å
N3	N4	doub	1.29Å	1.37Å
N4	C12	sing	1.36Å	1.26Å
C12	C13	sing	1.39Å	1.43Å	Aromatic
C12	C17	doub	1.40Å	1.43Å	Aromatic
C13	C14	doub	1.39Å	1.44Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	sing	1.40Å	1.45Å	Aromatic
C14	C18	sing	1.47Å	1.50Å
C15	C16	doub	1.39Å	1.41Å	Aromatic
C15	O3	sing	1.36Å	1.38Å
C16	C17	sing	1.38Å	1.43Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	H17	sing	1.08Å	1.10Å
C18	O4	doub	1.22Å	1.24Å
C18	O5	sing	1.35Å	1.27Å
O3	HO3	sing	0.97Å	0.95Å
O5	HO5	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N1	121.7°	120.6°
C2	C1	N2	123.6°	119.7°
C1	C2	C3	115.6°	119.1°
C1	C2	H2	122.9°	120.5°
N1	C1	N2	114.7°	119.7°
C1	N1	C5	123.7°	121.6°
C1	N2	S1	124.0°	120.0°
C1	N2	HN2	107.1°	120.0°
C3	C2	H2	121.4°	120.4°
C2	C3	C4	121.7°	118.5°
C2	C3	H3	118.8°	120.7°
C4	C3	H3	119.5°	120.8°
C3	C4	C5	119.0°	119.3°
C3	C4	H4	120.3°	120.4°
C5	C4	H4	120.8°	120.3°
C4	C5	N1	118.2°	120.9°
C4	C5	H5	123.6°	119.5°
N1	C5	H5	118.1°	119.6°
S1	N2	HN2	107.0°	120.0°
N2	S1	O1	108.3°	105.7°
N2	S1	O2	100.0°	105.8°
N2	S1	C6	113.8°	107.4°
O1	S1	O2	112.3°	125.4°
O1	S1	C6	113.2°	105.8°
O2	S1	C6	108.6°	105.7°
S1	C6	C7	121.6°	119.9°
S1	C6	C11	117.8°	119.8°
C7	C6	C11	120.5°	120.3°
C6	C7	C8	120.7°	120.2°
C6	C7	H7	119.9°	119.9°
C6	C11	C10	119.0°	120.1°
C6	C11	H11	120.9°	119.9°
C8	C7	H7	119.5°	119.9°
C7	C8	C9	119.8°	119.9°
C7	C8	H8	120.5°	120.1°
C9	C8	H8	119.7°	120.1°
C8	C9	C10	119.9°	119.7°
C8	C9	N3	113.9°	120.2°
C10	C9	N3	126.2°	120.2°
C9	C10	C11	120.1°	119.9°
C9	C10	H10	121.6°	120.1°
C9	N3	N4	122.6°	120.0°
C11	C10	H10	118.3°	120.0°
C10	C11	H11	120.0°	120.0°
N3	N4	C12	129.0°	120.1°
N4	C12	C13	123.2°	120.1°
N4	C12	C17	117.8°	120.0°
C13	C12	C17	118.9°	119.9°
C12	C13	C14	121.6°	119.8°
C12	C13	H13	119.0°	120.1°
C12	C17	C16	120.2°	120.2°
C12	C17	H17	120.1°	119.9°
C14	C13	H13	119.4°	120.1°
C13	C14	C15	117.9°	119.8°
C13	C14	C18	119.7°	120.1°
C15	C14	C18	122.4°	120.1°
C14	C15	C16	120.3°	120.0°
C14	C15	O3	124.7°	120.0°
C14	C18	O4	116.2°	120.0°
C14	C18	O5	123.3°	120.0°
C16	C15	O3	115.0°	120.0°
C15	C16	C17	121.0°	120.3°
C15	C16	H16	119.1°	119.9°
C15	O3	HO3	124.7°	106.8°
C17	C16	H16	119.9°	119.8°
C16	C17	H17	119.7°	119.9°
O4	C18	O5	120.5°	120.0°
C18	O5	HO5	123.2°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N1	N2	176.7°	179.7°
C1	C2	C3	H2	179.9°	180.0°
C1	C2	C3	C4	2.2°	0.0°
C1	C2	C3	H3	177.9°	179.9°
C2	C1	N1	C5	2.8°	0.6°
C2	C1	N2	S1	35.7°	180.0°
C2	C1	N2	HN2	89.6°	0.1°
N1	C1	C2	C3	2.3°	0.3°
N1	C1	C2	H2	177.7°	179.7°
C1	N1	C5	C4	2.9°	0.5°
C1	N1	C5	H5	177.1°	179.7°
N1	C1	N2	S1	141.0°	0.3°
N1	C1	N2	HN2	93.7°	179.8°
N2	C1	C2	C3	178.7°	180.0°
N2	C1	C2	H2	1.2°	0.0°
N2	C1	N1	C5	179.5°	179.7°
C1	N2	S1	HN2	125.3°	179.9°
C1	N2	S1	O1	54.0°	52.6°
C1	N2	S1	O2	171.6°	172.6°
C1	N2	S1	C6	72.8°	60.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	2.5°	0.1°
C2	C3	C4	H4	177.6°	179.9°
H2	C2	C3	C4	177.8°	180.0°
H2	C2	C3	H3	2.2°	0.1°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	N1	2.7°	0.2°
C3	C4	C5	H5	177.3°	180.0°
H3	C3	C4	C5	177.6°	180.0°
H3	C3	C4	H4	2.4°	0.0°
C4	C5	N1	H5	180.0°	179.8°
H4	C4	C5	N1	177.3°	179.8°
H4	C4	C5	H5	2.7°	0.0°
N2	S1	O1	O2	109.5°	123.1°
N2	S1	O1	C6	127.1°	113.7°
N2	S1	O2	C6	119.4°	113.7°
N2	S1	C6	C7	92.8°	90.1°
N2	S1	C6	C11	90.0°	90.0°
HN2	N2	S1	O1	71.3°	127.3°
HN2	N2	S1	O2	46.3°	7.5°
HN2	N2	S1	C6	161.9°	120.0°
O1	S1	O2	C6	125.9°	123.1°
O1	S1	C6	C7	31.5°	157.4°
O1	S1	C6	C11	145.8°	22.6°
O2	S1	C6	C7	156.9°	22.6°
O2	S1	C6	C11	20.4°	157.4°
S1	C6	C7	C11	177.2°	179.9°
S1	C6	C7	C8	176.5°	179.9°
S1	C6	C7	H7	3.5°	0.1°
S1	C6	C11	C10	176.6°	179.7°
S1	C6	C11	H11	3.4°	0.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.6°	0.1°
C6	C7	C8	H8	179.4°	180.0°
C7	C6	C11	C10	0.6°	0.4°
C7	C6	C11	H11	179.3°	179.9°
C11	C6	C7	C8	0.7°	0.1°
C11	C6	C7	H7	179.3°	180.0°
C6	C11	C10	C9	0.6°	0.7°
C6	C11	C10	H11	180.0°	179.7°
C6	C11	C10	H10	179.4°	180.0°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.6°	0.4°
C7	C8	C9	N3	178.7°	180.0°
H7	C7	C8	C9	179.4°	180.0°
H7	C7	C8	H8	0.6°	0.1°
C8	C9	C10	N3	177.9°	179.6°
C8	C9	C10	C11	0.6°	0.6°
C8	C9	C10	H10	179.4°	180.0°
C8	C9	N3	N4	179.7°	179.9°
H8	C8	C9	C10	179.4°	179.7°
H8	C8	C9	N3	1.3°	0.1°
C9	C10	C11	H10	180.0°	179.4°
C9	C10	C11	H11	179.4°	179.6°
C10	C9	N3	N4	2.3°	0.3°
N3	C9	C10	C11	178.4°	179.7°
N3	C9	C10	H10	1.6°	0.4°
C9	N3	N4	C12	179.9°	179.9°
H10	C10	C11	H11	0.6°	0.3°
N3	N4	C12	C13	3.7°	180.0°
N3	N4	C12	C17	179.1°	0.1°
N4	C12	C13	C17	177.2°	179.9°
N4	C12	C13	C14	178.1°	179.9°
N4	C12	C13	H13	1.9°	0.1°
N4	C12	C17	C16	178.1°	179.9°
N4	C12	C17	H17	1.9°	0.1°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	1.3°	0.2°
C12	C13	C14	C18	179.9°	179.9°
C13	C12	C17	C16	0.8°	0.0°
C13	C12	C17	H17	179.2°	180.0°
C17	C12	C13	C14	0.9°	0.0°
C17	C12	C13	H13	179.0°	180.0°
C12	C17	C16	C15	1.0°	0.3°
C12	C17	C16	H17	180.0°	180.0°
C12	C17	C16	H16	179.0°	180.0°
C13	C14	C15	C18	178.6°	179.7°
C13	C14	C15	C16	1.5°	0.5°
C13	C14	C15	O3	178.7°	180.0°
C13	C14	C18	O4	1.1°	180.0°
C13	C14	C18	O5	179.3°	0.1°
H13	C13	C14	C15	178.7°	179.8°
H13	C13	C14	C18	0.1°	0.0°
C14	C15	C16	O3	179.9°	179.5°
C14	C15	C16	C17	1.3°	0.5°
C14	C15	C16	H16	178.7°	179.7°
C15	C14	C18	O4	179.6°	0.3°
C15	C14	C18	O5	0.7°	179.8°
C14	C15	O3	HO3	180.0°	90.6°
C18	C14	C15	C16	180.0°	179.8°
C18	C14	C15	O3	0.1°	0.3°
C14	C18	O4	O5	179.7°	179.9°
C14	C18	O5	HO5	180.0°	180.0°
C15	C16	C17	H16	180.0°	179.8°
C15	C16	C17	H17	179.0°	179.8°
C16	C15	O3	HO3	0.1°	90.0°
O3	C15	C16	C17	178.8°	180.0°
O3	C15	C16	H16	1.2°	0.2°
H16	C16	C17	H17	1.0°	0.0°
O4	C18	O5	HO5	0.4°	0.1°

Definition date:	1999-07-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	13GS