AYX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	S1	sing	1.76Å	1.77Å
N1	HN1	sing	0.97Å	1.00Å
N1	S1	sing	1.66Å	1.60Å
N1	HN1A	sing	0.97Å	1.00Å
O1	S1	doub	1.42Å	1.45Å
S1	O2	doub	1.42Å	1.47Å
C2	C1	doub	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C2	sing	1.38Å	1.39Å	Aromatic
C4	C3	doub	1.39Å	1.38Å	Aromatic
C4	C5	sing	1.39Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C6	C1	sing	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
N7	C4	sing	1.40Å	1.45Å
C8	N7	sing	1.35Å	1.44Å
O8	C8	doub	1.22Å	1.22Å
N9	C8	sing	1.35Å	1.43Å
N9	HN9	sing	0.97Å	1.00Å
C10	N9	sing	1.40Å	1.42Å
C11	C10	doub	1.39Å	1.39Å	Aromatic
C11	H111	sing	1.08Å	1.08Å
C12	C11	sing	1.38Å	1.40Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C14	C15	doub	1.38Å	1.40Å	Aromatic
C15	C10	sing	1.39Å	1.39Å	Aromatic
C15	H115	sing	1.08Å	1.08Å
N16	C12	sing	1.48Å	1.43Å
N16	O17	sing	1.22Å	1.29Å
O16	N16	doub	1.22Å	1.30Å
H113	C13	sing	1.08Å	1.08Å
H114	C14	sing	1.08Å	1.08Å
H3	C3	sing	1.08Å	1.08Å
H5	C5	sing	1.08Å	1.08Å
HN7	N7	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	S1	N1	107.6°	107.2°
C1	S1	O1	104.3°	106.4°
C1	S1	O2	108.1°	106.4°
S1	C1	C2	120.2°	120.0°
S1	C1	C6	118.2°	119.9°
HN1	N1	S1	109.5°	120.1°
HN1	N1	HN1A	109.4°	119.9°
S1	N1	HN1A	109.5°	120.0°
N1	S1	O1	112.1°	106.4°
N1	S1	O2	109.2°	106.4°
O1	S1	O2	115.2°	123.2°
C1	C2	H2	120.3°	120.0°
C1	C2	C3	119.3°	120.1°
C2	C1	C6	121.5°	120.1°
H2	C2	C3	120.3°	120.0°
C2	C3	C4	118.5°	119.9°
C2	C3	H3	120.7°	120.0°
C3	C4	C5	122.7°	119.9°
C3	C4	N7	116.2°	120.1°
C4	C3	H3	120.8°	120.1°
C4	C5	C6	118.5°	120.0°
C5	C4	N7	121.0°	120.1°
C4	C5	H5	120.7°	120.0°
C5	C6	C1	119.3°	120.1°
C5	C6	H6	120.3°	120.0°
C6	C5	H5	120.7°	120.0°
C1	C6	H6	120.4°	119.9°
C4	N7	C8	122.8°	120.0°
C4	N7	HN7	118.6°	120.0°
N7	C8	O8	126.0°	120.0°
N7	C8	N9	113.0°	120.0°
C8	N7	HN7	118.6°	120.0°
O8	C8	N9	119.9°	120.0°
C8	N9	HN9	115.7°	120.0°
C8	N9	C10	128.6°	120.0°
HN9	N9	C10	115.7°	120.0°
N9	C10	C11	120.1°	120.1°
N9	C10	C15	118.0°	120.1°
C10	C11	H111	120.7°	120.0°
C10	C11	C12	118.5°	120.0°
C11	C10	C15	121.9°	119.8°
H111	C11	C12	120.8°	120.0°
C11	C12	C13	120.5°	120.0°
C11	C12	N16	120.2°	120.0°
C12	C13	C14	120.1°	120.2°
C13	C12	N16	119.3°	119.9°
C12	C13	H113	119.9°	120.0°
C13	C14	C15	120.2°	120.0°
C14	C13	H113	119.9°	119.9°
C13	C14	H114	119.9°	120.0°
C14	C15	C10	118.7°	120.0°
C14	C15	H115	120.6°	120.0°
C15	C14	H114	119.9°	119.9°
C10	C15	H115	120.6°	120.0°
C12	N16	O17	120.2°	120.0°
C12	N16	O16	119.2°	120.0°
O17	N16	O16	120.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	S1	N1	HN1	180.0°	150.0°
C1	S1	N1	O1	114.1°	113.6°
C1	S1	N1	O2	117.0°	113.5°
C1	S1	N1	HN1A	60.0°	30.0°
C1	S1	O1	O2	118.3°	122.9°
S1	C1	C2	C6	179.7°	179.8°
S1	C1	C2	H2	1.1°	0.0°
S1	C1	C2	C3	178.9°	180.0°
S1	C1	C6	C5	179.1°	179.8°
S1	C1	C6	H6	0.9°	0.2°
HN1	N1	S1	HN1A	119.9°	179.9°
HN1	N1	S1	O1	65.9°	36.4°
HN1	N1	S1	O2	63.0°	96.5°
N1	S1	O1	O2	125.6°	122.9°
N1	S1	C1	C2	43.2°	90.0°
N1	S1	C1	C6	136.5°	90.3°
HN1A	N1	S1	O1	54.1°	143.5°
HN1A	N1	S1	O2	177.1°	83.6°
O1	S1	C1	C2	162.4°	156.5°
O1	S1	C1	C6	17.3°	23.3°
O2	S1	C1	C2	74.5°	23.6°
O2	S1	C1	C6	105.8°	156.2°
C1	C2	H2	C3	180.0°	179.9°
C1	C2	C3	C4	1.0°	0.0°
C2	C1	C6	C5	0.6°	0.4°
C2	C1	C6	H6	179.4°	180.0°
C1	C2	C3	H3	179.0°	180.0°
H2	C2	C3	C4	179.0°	180.0°
H2	C2	C1	C6	179.2°	179.8°
H2	C2	C3	H3	1.0°	0.1°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	1.0°	0.0°
C3	C2	C1	C6	0.8°	0.2°
C2	C3	C4	N7	179.0°	180.0°
C3	C4	C5	N7	177.9°	180.0°
C3	C4	C5	C6	0.8°	0.2°
C3	C4	N7	C8	144.1°	33.1°
C3	C4	C5	H5	179.2°	180.0°
C3	C4	N7	HN7	35.9°	146.9°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	C1	0.6°	0.4°
C4	C5	C6	H6	179.4°	180.0°
C5	C4	N7	C8	34.0°	146.9°
C5	C4	C3	H3	179.0°	180.0°
C5	C4	N7	HN7	146.0°	33.1°
C5	C6	C1	H6	180.0°	179.6°
C6	C5	C4	N7	178.7°	179.8°
C1	C6	C5	H5	179.4°	179.7°
H6	C6	C5	H5	0.6°	0.1°
C4	N7	C8	HN7	180.0°	180.0°
C4	N7	C8	O8	12.2°	5.2°
C4	N7	C8	N9	179.7°	174.8°
N7	C4	C3	H3	0.9°	0.0°
N7	C4	C5	H5	1.2°	0.0°
N7	C8	O8	N9	167.3°	180.0°
N7	C8	N9	HN9	3.4°	5.2°
N7	C8	N9	C10	176.6°	174.8°
O8	C8	N9	HN9	172.3°	174.8°
O8	C8	N9	C10	7.7°	5.2°
O8	C8	N7	HN7	167.8°	174.8°
C8	N9	HN9	C10	180.0°	180.0°
C8	N9	C10	C11	19.1°	33.1°
C8	N9	C10	C15	161.2°	147.2°
N9	C8	N7	HN7	0.3°	5.2°
HN9	N9	C10	C11	160.9°	147.0°
HN9	N9	C10	C15	18.7°	32.7°
N9	C10	C11	C15	179.6°	179.7°
N9	C10	C11	H111	1.5°	0.0°
N9	C10	C11	C12	178.5°	180.0°
N9	C10	C15	C14	178.7°	179.7°
N9	C10	C15	H115	1.3°	0.3°
C10	C11	H111	C12	180.0°	180.0°
C10	C11	C12	C13	2.0°	0.0°
C11	C10	C15	C14	1.0°	0.6°
C11	C10	C15	H115	179.0°	180.0°
C10	C11	C12	N16	179.4°	180.0°
H111	C11	C12	C13	178.0°	180.0°
H111	C11	C10	C15	178.9°	179.7°
H111	C11	C12	N16	0.6°	0.0°
C11	C12	C13	N16	177.4°	180.0°
C11	C12	C13	C14	2.8°	0.1°
C12	C11	C10	C15	1.1°	0.3°
C11	C12	N16	O17	8.1°	0.0°
C11	C12	N16	O16	175.7°	180.0°
C11	C12	C13	H113	177.2°	180.0°
C12	C13	C14	H113	180.0°	179.9°
C12	C13	C14	C15	2.7°	0.3°
C13	C12	N16	O17	174.5°	180.0°
C13	C12	N16	O16	1.7°	0.0°
C12	C13	C14	H114	177.3°	179.9°
C13	C14	C15	H114	180.0°	179.7°
C13	C14	C15	C10	1.7°	0.6°
C13	C14	C15	H115	178.3°	180.0°
C14	C13	C12	N16	179.8°	180.0°
C14	C15	C10	H115	180.0°	179.4°
C15	C14	C13	H113	177.3°	179.7°
C10	C15	C14	H114	178.3°	179.7°
H115	C15	C14	H114	1.7°	0.3°
C12	N16	O17	O16	176.1°	180.0°
N16	C12	C13	H113	0.2°	0.1°
H113	C13	C14	H114	2.7°	0.0°

Definition date:	2010-05-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3N2P