COX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	O1	doub	1.42Å	1.58Å
S1	O2	doub	1.42Å	1.57Å
S1	N1	sing	1.66Å	1.70Å
S1	C1	sing	1.76Å	1.75Å
N1	HN11	sing	0.97Å	1.00Å
N1	HN12	sing	0.97Å	1.00Å
C1	C2	sing	1.38Å	1.42Å	Aromatic
C1	C6	doub	1.38Å	1.42Å	Aromatic
C2	C3	doub	1.38Å	1.42Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	sing	1.39Å	1.45Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.39Å	1.44Å	Aromatic
C4	C7	sing	1.48Å	1.45Å	Aromatic
C5	C6	sing	1.38Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	C8	doub	1.37Å	1.43Å	Aromatic
C7	C10	sing	1.47Å	1.45Å	Aromatic
C8	C9	sing	1.51Å	1.52Å
C8	O3	sing	1.34Å	1.38Å	Aromatic
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C9	H93	sing	1.09Å	1.10Å
O3	N2	sing	1.21Å	1.30Å	Aromatic
N2	C10	doub	1.31Å	1.38Å	Aromatic
C10	C11	sing	1.48Å	1.45Å	Aromatic
C11	C12	doub	1.39Å	1.44Å	Aromatic
C11	C16	sing	1.39Å	1.44Å	Aromatic
C12	C13	sing	1.38Å	1.41Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C14	doub	1.38Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	sing	1.38Å	1.42Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	doub	1.38Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	118.2°	125.4°
O1	S1	N1	109.2°	105.8°
O1	S1	C1	107.0°	105.8°
O2	S1	N1	108.0°	105.8°
O2	S1	C1	105.0°	105.7°
N1	S1	C1	109.2°	107.4°
S1	N1	HN11	109.5°	120.0°
S1	N1	HN12	109.5°	120.0°
S1	C1	C2	119.4°	119.9°
S1	C1	C6	119.4°	119.9°
HN11	N1	HN12	109.5°	120.0°
C2	C1	C6	121.2°	120.3°
C1	C2	C3	118.8°	120.1°
C1	C2	H2	120.6°	119.9°
C1	C6	C5	119.5°	120.1°
C1	C6	H6	120.3°	119.9°
C3	C2	H2	120.6°	120.0°
C2	C3	C4	122.0°	119.9°
C2	C3	H3	119.0°	120.0°
C4	C3	H3	119.0°	120.0°
C3	C4	C5	116.7°	119.7°
C3	C4	C7	121.3°	120.2°
C5	C4	C7	122.0°	120.1°
C4	C5	C6	121.7°	119.9°
C4	C5	H5	119.1°	120.1°
C4	C7	C8	127.5°	128.5°
C4	C7	C10	129.0°	128.5°
C6	C5	H5	119.2°	120.0°
C5	C6	H6	120.3°	120.0°
C8	C7	C10	103.5°	103.0°
C7	C8	C9	132.2°	126.7°
C7	C8	O3	110.2°	106.6°
C7	C10	N2	105.5°	105.2°
C7	C10	C11	132.0°	127.4°
C9	C8	O3	117.6°	126.7°
C8	C9	H91	109.4°	109.5°
C8	C9	H92	109.5°	109.5°
C8	C9	H93	109.5°	109.5°
C8	O3	N2	107.0°	113.2°
H91	C9	H92	109.5°	109.5°
H91	C9	H93	109.5°	109.5°
H92	C9	H93	109.5°	109.4°
O3	N2	C10	113.9°	111.9°
N2	C10	C11	122.5°	127.4°
C10	C11	C12	120.6°	120.1°
C10	C11	C16	122.1°	120.1°
C12	C11	C16	117.3°	119.7°
C11	C12	C13	121.5°	119.9°
C11	C12	H12	119.2°	120.1°
C11	C16	C15	121.2°	119.9°
C11	C16	H16	119.4°	120.1°
C13	C12	H12	119.2°	120.1°
C12	C13	C14	119.7°	120.1°
C12	C13	H13	120.2°	119.9°
C14	C13	H13	120.1°	120.0°
C13	C14	C15	120.4°	120.2°
C13	C14	H14	119.8°	119.9°
C15	C14	H14	119.8°	119.8°
C14	C15	C16	119.9°	120.1°
C14	C15	H15	120.1°	119.9°
C16	C15	H15	120.0°	120.0°
C15	C16	H16	119.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	N1	124.5°	123.1°
O1	S1	O2	C1	119.1°	123.1°
O1	S1	N1	C1	116.6°	112.6°
O1	S1	N1	HN11	158.8°	97.4°
O1	S1	N1	HN12	81.2°	82.5°
O1	S1	C1	C2	1.2°	157.4°
O1	S1	C1	C6	179.8°	22.6°
O2	S1	N1	C1	113.6°	112.6°
O2	S1	N1	HN11	29.1°	37.4°
O2	S1	N1	HN12	149.1°	142.7°
O2	S1	C1	C2	125.1°	22.6°
O2	S1	C1	C6	53.9°	157.4°
S1	N1	HN11	HN12	120.0°	179.9°
N1	S1	C1	C2	119.3°	90.0°
N1	S1	C1	C6	61.7°	90.1°
C1	S1	N1	HN11	84.5°	150.0°
C1	S1	N1	HN12	35.5°	30.1°
S1	C1	C2	C6	179.0°	180.0°
S1	C1	C2	C3	178.9°	179.8°
S1	C1	C2	H2	1.1°	0.1°
S1	C1	C6	C5	178.7°	180.0°
S1	C1	C6	H6	1.3°	0.1°
C1	C2	C3	H2	180.0°	179.8°
C1	C2	C3	C4	0.2°	0.5°
C1	C2	C3	H3	179.8°	180.0°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	H6	179.7°	179.9°
C6	C1	C2	C3	0.1°	0.3°
C6	C1	C2	H2	179.9°	179.9°
C1	C6	C5	C4	0.2°	0.1°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	H5	179.8°	180.0°
C2	C3	C4	H3	180.0°	179.5°
C2	C3	C4	C5	0.3°	0.6°
C2	C3	C4	C7	179.0°	179.7°
H2	C2	C3	C4	179.8°	179.6°
H2	C2	C3	H3	0.1°	0.2°
C3	C4	C5	C7	179.3°	179.7°
C3	C4	C5	C6	0.0°	0.3°
C3	C4	C5	H5	179.9°	179.8°
C3	C4	C7	C8	140.8°	114.2°
C3	C4	C7	C10	40.2°	65.2°
H3	C3	C4	C5	179.8°	180.0°
H3	C3	C4	C7	0.9°	0.3°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	H6	179.8°	180.0°
C5	C4	C7	C8	40.0°	65.5°
C5	C4	C7	C10	139.1°	115.1°
C7	C4	C5	C6	179.2°	179.9°
C7	C4	C5	H5	0.8°	0.0°
C4	C7	C8	C10	179.2°	179.6°
C4	C7	C8	C9	0.8°	0.3°
C4	C7	C8	O3	178.6°	180.0°
C4	C7	C10	N2	178.7°	180.0°
C4	C7	C10	C11	3.7°	0.3°
H5	C5	C6	H6	0.2°	0.1°
C7	C8	C9	O3	179.3°	179.7°
C7	C8	C9	H91	14.5°	179.7°
C7	C8	C9	H92	105.5°	60.3°
C7	C8	C9	H93	134.5°	59.7°
C7	C8	O3	N2	0.4°	0.3°
C8	C7	C10	N2	0.5°	0.4°
C8	C7	C10	C11	177.1°	179.9°
C10	C7	C8	C9	180.0°	179.9°
C10	C7	C8	O3	0.6°	0.4°
C7	C10	N2	O3	0.3°	0.3°
C7	C10	N2	C11	177.9°	179.7°
C7	C10	C11	C12	116.4°	140.4°
C7	C10	C11	C16	63.3°	39.9°
C8	C9	H91	H92	120.0°	120.0°
C8	C9	H91	H93	120.0°	120.0°
C8	C9	H92	H93	120.0°	120.0°
C9	C8	O3	N2	179.9°	180.0°
O3	C8	C9	H91	166.1°	0.0°
O3	C8	C9	H92	73.9°	120.0°
O3	C8	C9	H93	46.2°	120.0°
C8	O3	N2	C10	0.1°	0.0°
H91	C9	H92	H93	120.0°	120.0°
O3	N2	C10	C11	177.6°	180.0°
N2	C10	C11	C12	60.9°	40.0°
N2	C10	C11	C16	119.4°	139.7°
C10	C11	C12	C16	179.7°	179.7°
C10	C11	C12	C13	179.7°	180.0°
C10	C11	C12	H12	0.4°	0.0°
C10	C11	C16	C15	179.7°	179.7°
C10	C11	C16	H16	0.3°	0.3°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.0°
C11	C12	C13	H13	179.9°	180.0°
C12	C11	C16	C15	0.0°	0.6°
C12	C11	C16	H16	180.0°	180.0°
C16	C11	C12	C13	0.0°	0.3°
C16	C11	C12	H12	180.0°	179.7°
C11	C16	C15	C14	0.1°	0.6°
C11	C16	C15	H16	180.0°	179.4°
C11	C16	C15	H15	179.9°	179.7°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.2°	0.0°
C12	C13	C14	H14	179.9°	180.0°
H12	C12	C13	C14	180.0°	180.0°
H12	C12	C13	H13	0.1°	0.0°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.2°	0.3°
C13	C14	C15	H15	179.8°	179.9°
H13	C13	C14	C15	179.8°	180.0°
H13	C13	C14	H14	0.2°	0.1°
C14	C15	C16	H15	180.0°	179.7°
C14	C15	C16	H16	179.9°	180.0°
H14	C14	C15	C16	179.9°	179.7°
H14	C14	C15	H15	0.2°	0.0°
H15	C15	C16	H16	0.1°	0.3°

Definition date:	2005-09-02
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	2AW1