QI3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.46Å
N1	C2	sing	1.47Å	1.42Å
N1	C17	sing	1.47Å	1.44Å
O1	C1	doub	1.21Å	1.21Å
C2	C3	sing	1.54Å	1.49Å
C2	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	C3	sing	1.55Å	1.46Å
C4	H4	sing	1.09Å	1.10Å
O2	N2	sing	1.42Å	1.32Å
N2	C1	sing	1.35Å	1.45Å
C5	C8	sing	1.39Å	1.41Å	Aromatic
C6	C5	doub	1.39Å	1.41Å	Aromatic
C6	C7	sing	1.38Å	1.44Å	Aromatic
C6	H5	sing	1.08Å	1.08Å
C7	C10	doub	1.38Å	1.42Å	Aromatic
C7	H6	sing	1.08Å	1.08Å
C8	C9	doub	1.38Å	1.44Å	Aromatic
C8	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C10	C9	sing	1.38Å	1.40Å	Aromatic
C10	CL1	sing	1.74Å	1.75Å
O3	S1	doub	1.42Å	1.52Å
S1	N1	sing	1.66Å	1.62Å
C11	S1	sing	1.76Å	1.80Å
C11	C14	sing	1.38Å	1.35Å	Aromatic
C12	C11	doub	1.38Å	1.42Å	Aromatic
C12	H9	sing	1.08Å	1.08Å
C13	C12	sing	1.38Å	1.42Å	Aromatic
C13	C16	doub	1.38Å	1.37Å	Aromatic
C13	H10	sing	1.08Å	1.08Å
O4	S1	doub	1.42Å	1.47Å
C14	H11	sing	1.08Å	1.08Å
C15	C14	doub	1.38Å	1.41Å	Aromatic
C15	H12	sing	1.08Å	1.08Å
C16	C15	sing	1.38Å	1.41Å	Aromatic
CL2	C16	sing	1.74Å	1.71Å
O5	C4	sing	1.43Å	1.38Å
O5	C5	sing	1.36Å	1.41Å
C17	C4	sing	1.55Å	1.48Å
C17	H13	sing	1.09Å	1.10Å
C17	H14	sing	1.09Å	1.10Å
O2	H15	sing	0.97Å	0.95Å
N2	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	114.1°	109.9°
C2	C1	O1	109.3°	120.0°
C1	C2	C3	108.5°	109.8°
C1	C2	H1	106.4°	109.9°
C2	C1	N2	126.3°	120.0°
C2	N1	C17	107.4°	108.7°
N1	C2	C3	107.5°	107.2°
N1	C2	H1	107.4°	109.9°
C2	N1	S1	131.0°	125.6°
C17	N1	S1	121.2°	125.7°
N1	C17	C4	100.5°	104.8°
N1	C17	H13	112.6°	110.3°
N1	C17	H14	112.6°	110.4°
O1	C1	N2	124.4°	120.0°
C3	C2	H1	113.1°	110.0°
C2	C3	H2	112.3°	110.7°
C2	C3	H3	112.3°	110.7°
C2	C3	C4	101.2°	102.9°
H2	C3	H3	106.5°	110.7°
H2	C3	C4	112.3°	110.8°
H3	C3	C4	112.3°	110.9°
C3	C4	H4	109.9°	111.0°
C3	C4	O5	111.5°	111.0°
C3	C4	C17	103.9°	101.6°
H4	C4	O5	110.8°	110.9°
H4	C4	C17	117.7°	111.0°
O2	N2	C1	122.6°	120.0°
N2	O2	H15	109.5°	114.0°
O2	N2	H16	118.7°	120.0°
C1	N2	H16	118.7°	120.0°
C8	C5	C6	120.7°	119.9°
C5	C8	C9	120.0°	119.9°
C5	C8	H7	120.0°	120.1°
C8	C5	O5	119.9°	120.0°
C5	C6	C7	119.4°	120.0°
C5	C6	H5	120.3°	120.0°
C6	C5	O5	119.2°	120.1°
C7	C6	H5	120.3°	120.1°
C6	C7	C10	119.7°	120.0°
C6	C7	H6	120.1°	120.0°
C10	C7	H6	120.1°	120.0°
C7	C10	C9	120.5°	120.1°
C7	C10	CL1	121.0°	119.9°
C9	C8	H7	120.0°	120.0°
C8	C9	H8	120.2°	120.0°
C8	C9	C10	119.6°	120.0°
H8	C9	C10	120.2°	120.0°
C9	C10	CL1	118.5°	120.0°
O3	S1	N1	110.1°	106.4°
O3	S1	C11	111.8°	106.4°
O3	S1	O4	113.4°	123.2°
N1	S1	C11	107.5°	107.2°
N1	S1	O4	105.7°	106.4°
S1	C11	C14	116.9°	120.0°
S1	C11	C12	123.7°	120.0°
C11	S1	O4	108.0°	106.3°
C14	C11	C12	119.3°	120.0°
C11	C14	H11	119.4°	120.0°
C11	C14	C15	121.3°	120.0°
C11	C12	H9	119.9°	120.0°
C11	C12	C13	120.1°	120.0°
H9	C12	C13	120.0°	120.0°
C12	C13	C16	119.7°	120.0°
C12	C13	H10	120.2°	120.0°
C16	C13	H10	120.1°	120.0°
C13	C16	C15	120.0°	120.0°
C13	C16	CL2	122.0°	120.0°
H11	C14	C15	119.4°	120.0°
C14	C15	H12	120.2°	120.0°
C14	C15	C16	119.6°	120.0°
H12	C15	C16	120.2°	120.0°
C15	C16	CL2	118.1°	120.0°
C4	O5	C5	119.0°	117.0°
O5	C4	C17	102.8°	111.0°
C4	C17	H13	112.6°	110.4°
C4	C17	H14	112.6°	110.4°
H13	C17	H14	106.2°	110.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	C3	120.4°	119.4°
C1	C2	N1	H1	117.6°	121.1°
C1	C2	N1	C17	109.1°	120.4°
C2	C1	O1	N2	180.0°	179.7°
C1	C2	C3	H1	117.8°	121.1°
C1	C2	C3	H2	20.4°	21.2°
C1	C2	C3	H3	99.6°	144.3°
C1	C2	C3	C4	140.4°	97.2°
C2	C1	N2	O2	180.0°	180.0°
C1	C2	N1	S1	63.7°	59.3°
C2	C1	N2	H16	0.0°	0.0°
C2	N1	C17	S1	173.7°	179.7°
N1	C2	C1	O1	137.0°	25.8°
N1	C2	C3	H1	118.4°	119.5°
N1	C2	C3	H2	103.5°	140.6°
N1	C2	C3	H3	136.6°	96.4°
N1	C2	C3	C4	16.5°	22.1°
N1	C2	C1	N2	43.0°	154.5°
C2	N1	S1	O3	28.6°	153.4°
C2	N1	S1	C11	93.4°	93.1°
C2	N1	S1	O4	151.4°	20.4°
C2	N1	C17	C4	33.8°	24.1°
C2	N1	C17	H13	153.8°	94.7°
C2	N1	C17	H14	86.2°	143.0°
C17	N1	C2	C3	11.2°	1.1°
C17	N1	C2	H1	133.3°	118.5°
N1	C17	C4	C3	44.6°	37.0°
N1	C17	C4	H4	166.2°	81.1°
C17	N1	S1	O3	143.4°	26.3°
C17	N1	S1	C11	94.6°	87.2°
C17	N1	S1	O4	20.6°	159.3°
N1	C17	C4	O5	71.7°	155.1°
N1	C17	C4	H13	120.0°	118.8°
N1	C17	C4	H14	120.0°	118.9°
N1	C17	H13	H14	123.6°	122.3°
O1	C1	C2	C3	103.2°	92.0°
O1	C1	C2	H1	18.8°	146.8°
O1	C1	N2	O2	0.0°	0.3°
O1	C1	N2	H16	180.0°	179.7°
C2	C3	H2	H3	123.3°	123.1°
C2	C3	H2	C4	113.3°	113.5°
C2	C3	H3	C4	113.3°	113.6°
C2	C3	C4	H4	164.1°	82.6°
C3	C2	C1	N2	76.8°	87.8°
C3	C2	N1	S1	175.9°	178.7°
C2	C3	C4	O5	72.7°	153.6°
C2	C3	C4	C17	37.3°	35.5°
H1	C2	C3	H2	138.1°	99.9°
H1	C2	C3	H3	18.1°	23.2°
H1	C2	C3	C4	101.9°	141.7°
H1	C2	C1	N2	161.2°	33.4°
H1	C2	N1	S1	53.9°	61.8°
H2	C3	H3	C4	123.3°	123.3°
H2	C3	C4	H4	44.0°	35.8°
H2	C3	C4	O5	167.3°	88.0°
H2	C3	C4	C17	82.7°	153.8°
H3	C3	C4	H4	76.0°	159.0°
H3	C3	C4	O5	47.3°	35.2°
H3	C3	C4	C17	157.3°	82.9°
C3	C4	H4	O5	123.6°	123.9°
C3	C4	H4	C17	118.5°	112.2°
C3	C4	O5	C17	110.7°	112.3°
C3	C4	O5	C5	29.4°	155.8°
C3	C4	C17	H13	164.5°	81.8°
C3	C4	C17	H14	75.5°	155.9°
H4	C4	O5	C17	126.6°	123.9°
H4	C4	O5	C5	93.3°	32.0°
H4	C4	C17	H13	73.8°	160.1°
H4	C4	C17	H14	46.2°	37.8°
O2	N2	C1	H16	180.0°	180.0°
C1	N2	O2	H15	0.0°	180.0°
C8	C5	C6	O5	175.3°	179.7°
C8	C5	C6	C7	2.1°	0.0°
C8	C5	C6	H5	177.9°	180.0°
C5	C8	C9	H7	180.0°	180.0°
C5	C8	C9	H8	178.7°	180.0°
C5	C8	C9	C10	1.3°	0.0°
C8	C5	O5	C4	66.1°	4.5°
C5	C6	C7	H5	180.0°	179.9°
C5	C6	C7	C10	1.3°	0.0°
C5	C6	C7	H6	178.7°	180.0°
C6	C5	C8	C9	2.1°	0.0°
C6	C5	C8	H7	177.8°	180.0°
C6	C5	O5	C4	118.5°	175.9°
C6	C7	C10	H6	180.0°	180.0°
C6	C7	C10	C9	0.5°	0.0°
C6	C7	C10	CL1	179.8°	180.0°
C7	C6	C5	O5	177.4°	179.7°
H5	C6	C7	C10	178.8°	180.0°
H5	C6	C7	H6	1.2°	0.1°
H5	C6	C5	O5	2.6°	0.3°
C7	C10	C9	C8	0.5°	0.0°
C7	C10	C9	H8	179.6°	180.0°
C7	C10	C9	CL1	179.7°	180.0°
H6	C7	C10	C9	179.6°	180.0°
H6	C7	C10	CL1	0.1°	0.0°
C8	C9	H8	C10	180.0°	179.9°
C8	C9	C10	CL1	179.8°	180.0°
C9	C8	C5	O5	177.4°	179.7°
H7	C8	C9	H8	1.3°	0.1°
H7	C8	C9	C10	178.7°	180.0°
H7	C8	C5	O5	2.5°	0.3°
H8	C9	C10	CL1	0.1°	0.0°
O3	S1	N1	C11	122.0°	113.5°
O3	S1	N1	O4	122.8°	133.0°
O3	S1	C11	O4	125.4°	133.0°
O3	S1	C11	C14	154.3°	151.4°
O3	S1	C11	C12	27.6°	28.9°
N1	S1	C11	O4	113.6°	113.5°
N1	S1	C11	C14	84.7°	95.0°
N1	S1	C11	C12	93.4°	84.6°
S1	N1	C17	C4	152.5°	155.6°
S1	N1	C17	H13	32.5°	85.6°
S1	N1	C17	H14	87.4°	36.7°
S1	C11	C14	C12	178.2°	179.7°
S1	C11	C12	H9	1.6°	0.0°
S1	C11	C12	C13	178.4°	180.0°
S1	C11	C14	H11	1.3°	0.0°
S1	C11	C14	C15	178.7°	180.0°
C14	C11	C12	H9	179.6°	179.7°
C14	C11	C12	C13	0.3°	0.3°
C14	C11	S1	O4	28.9°	18.5°
C11	C14	H11	C15	180.0°	180.0°
C11	C14	C15	H12	179.7°	180.0°
C11	C14	C15	C16	0.4°	0.0°
C11	C12	H9	C13	180.0°	180.0°
C11	C12	C13	C16	0.1°	0.1°
C11	C12	C13	H10	179.9°	179.9°
C12	C11	S1	O4	153.0°	161.8°
C12	C11	C14	H11	179.5°	179.7°
C12	C11	C14	C15	0.5°	0.3°
H9	C12	C13	C16	179.9°	180.0°
H9	C12	C13	H10	0.1°	0.0°
C12	C13	C16	H10	180.0°	180.0°
C12	C13	C16	C15	0.1°	0.2°
C12	C13	C16	CL2	180.0°	180.0°
C13	C16	C15	C14	0.1°	0.3°
C13	C16	C15	H12	180.0°	179.7°
C13	C16	C15	CL2	179.9°	179.8°
H10	C13	C16	C15	179.9°	179.8°
H10	C13	C16	CL2	0.0°	0.0°
H11	C14	C15	H12	0.3°	0.1°
H11	C14	C15	C16	179.7°	180.0°
C14	C15	H12	C16	180.0°	179.9°
C14	C15	C16	CL2	179.8°	180.0°
H12	C15	C16	CL2	0.1°	0.1°
O5	C4	C17	H13	48.2°	36.3°
O5	C4	C17	H14	168.2°	86.0°
C5	O5	C4	C17	140.2°	91.9°
C4	C17	H13	H14	123.6°	122.4°
H15	O2	N2	H16	180.0°	0.0°

Definition date:	2011-02-03
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3QJ0