QAP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.51Å
C1	C3	sing	1.53Å	1.51Å
O1	C3	sing	1.43Å	1.43Å
O1	C14	sing	1.35Å	1.35Å
C2	C4	doub	1.38Å	1.39Å	Aromatic
C2	C5	sing	1.38Å	1.39Å	Aromatic
O2	C13	sing	1.36Å	1.35Å
O3	C15	sing	1.36Å	1.35Å
C4	C7	sing	1.38Å	1.39Å	Aromatic
O4	C14	doub	1.22Å	1.22Å
C5	C8	doub	1.38Å	1.39Å	Aromatic
C6	C10	doub	1.40Å	1.38Å	Aromatic
C6	C11	sing	1.40Å	1.39Å	Aromatic
C6	C12	sing	1.47Å	1.45Å
C7	C9	doub	1.38Å	1.40Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C10	C13	sing	1.38Å	1.39Å	Aromatic
C11	C16	doub	1.38Å	1.40Å	Aromatic
C12	C17	doub	1.35Å	1.35Å
C13	C15	doub	1.39Å	1.40Å	Aromatic
C14	C17	sing	1.42Å	1.48Å
C15	C16	sing	1.39Å	1.38Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	112.4°	109.5°
C1	C2	C4	119.2°	120.0°
C1	C2	C5	119.5°	120.0°
C2	C1	H1	108.7°	109.5°
C2	C1	H1A	108.7°	109.5°
C1	C3	O1	109.1°	109.5°
C3	C1	H1	108.7°	109.4°
C3	C1	H1A	108.7°	109.5°
C1	C3	H3	109.6°	109.4°
C1	C3	H3A	109.6°	109.4°
C3	O1	C14	112.5°	117.0°
O1	C3	H3	109.5°	109.5°
O1	C3	H3A	109.5°	109.5°
O1	C14	O4	124.7°	120.0°
O1	C14	C17	108.4°	120.0°
C4	C2	C5	121.3°	120.0°
C2	C4	C7	118.8°	120.0°
C2	C4	H4	120.6°	120.0°
C2	C5	C8	120.2°	120.0°
C2	C5	H5	119.9°	120.0°
O2	C13	C10	116.6°	120.0°
O2	C13	C15	121.3°	120.0°
C13	O2	HO2	109.5°	114.0°
O3	C15	C13	121.4°	119.9°
O3	C15	C16	119.4°	119.9°
C15	O3	HO3	109.5°	114.0°
C4	C7	C9	120.4°	120.0°
C7	C4	H4	120.6°	120.0°
C4	C7	H7	119.8°	120.0°
O4	C14	C17	126.8°	119.9°
C5	C8	C9	118.9°	120.0°
C8	C5	H5	119.9°	120.0°
C5	C8	H8	120.6°	120.0°
C10	C6	C11	119.2°	119.8°
C10	C6	C12	119.3°	120.2°
C6	C10	C13	119.1°	119.9°
C6	C10	H10	120.4°	120.0°
C11	C6	C12	121.4°	120.1°
C6	C11	C16	121.9°	120.0°
C6	C11	H11	119.0°	120.0°
C6	C12	C17	124.7°	120.1°
C6	C12	H12	117.6°	120.0°
C7	C9	C8	120.5°	120.0°
C9	C7	H7	119.8°	120.0°
C7	C9	H9	119.8°	120.0°
C9	C8	H8	120.6°	120.0°
C8	C9	H9	119.7°	120.0°
C10	C13	C15	122.1°	120.0°
C13	C10	H10	120.5°	120.1°
C11	C16	C15	118.4°	120.2°
C16	C11	H11	119.0°	120.0°
C11	C16	H16	120.8°	119.9°
C12	C17	C14	119.2°	120.1°
C17	C12	H12	117.7°	120.0°
C12	C17	H17	120.4°	120.0°
C13	C15	C16	119.2°	120.2°
C14	C17	H17	120.4°	120.0°
C15	C16	H16	120.8°	119.9°
H1	C1	H1A	109.5°	109.5°
H3	C3	H3A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	H1	120.4°	120.0°
C2	C1	C3	H1A	120.4°	120.0°
C2	C1	C3	O1	79.1°	180.0°
C1	C2	C4	C5	179.4°	179.7°
C1	C2	C4	C7	179.6°	180.0°
C1	C2	C5	C8	179.8°	180.0°
C2	C1	H1	H1A	118.6°	120.0°
C2	C1	C3	H3	40.9°	60.0°
C2	C1	C3	H3A	161.0°	60.0°
C1	C2	C4	H4	0.4°	0.0°
C1	C2	C5	H5	0.2°	0.0°
C1	C3	O1	H3	119.9°	119.9°
C1	C3	O1	H3A	120.0°	120.0°
C1	C3	O1	C14	148.1°	180.0°
C3	C1	C2	C4	59.3°	90.0°
C3	C1	C2	C5	120.1°	90.2°
C3	C1	H1	H1A	118.7°	120.0°
C1	C3	H3	H3A	120.2°	120.0°
C3	O1	C14	O4	8.1°	0.1°
C3	O1	C14	C17	169.7°	180.0°
O1	C3	C1	H1	160.5°	60.0°
O1	C3	C1	H1A	41.4°	59.9°
O1	C3	H3	H3A	120.1°	120.1°
O1	C14	O4	C17	177.4°	179.9°
O1	C14	C17	C12	119.7°	180.0°
C14	O1	C3	H3	28.1°	60.1°
C14	O1	C3	H3A	92.0°	60.0°
O1	C14	C17	H17	60.3°	0.1°
C2	C4	C7	H4	180.0°	180.0°
C4	C2	C5	C8	0.8°	0.3°
C2	C4	C7	C9	0.2°	0.0°
C4	C2	C1	H1	179.7°	150.0°
C4	C2	C1	H1A	61.2°	30.0°
C4	C2	C5	H5	179.2°	179.7°
C2	C4	C7	H7	179.8°	180.0°
C5	C2	C4	C7	0.2°	0.3°
C2	C5	C8	H5	180.0°	180.0°
C2	C5	C8	C9	0.9°	0.0°
C5	C2	C1	H1	0.4°	29.7°
C5	C2	C1	H1A	119.5°	149.7°
C5	C2	C4	H4	179.8°	179.7°
C2	C5	C8	H8	179.1°	180.0°
O2	C13	C15	O3	0.0°	0.0°
O2	C13	C10	C6	179.2°	180.0°
O2	C13	C10	C15	179.3°	180.0°
O2	C13	C15	C16	180.0°	180.0°
O2	C13	C10	H10	0.8°	0.0°
O3	C15	C13	C10	179.3°	180.0°
O3	C15	C16	C11	179.8°	180.0°
O3	C15	C13	C16	180.0°	180.0°
O3	C15	C16	H16	0.2°	0.1°
C4	C7	C9	H7	180.0°	180.0°
C4	C7	C9	C8	0.1°	0.3°
C4	C7	C9	H9	179.9°	180.0°
O4	C14	C17	C12	58.0°	0.0°
O4	C14	C17	H17	122.0°	180.0°
C5	C8	C9	C7	0.5°	0.3°
C5	C8	C9	H8	180.0°	180.0°
C5	C8	C9	H9	179.5°	180.0°
C10	C6	C11	C12	177.9°	179.8°
C6	C10	C13	H10	180.0°	180.0°
C10	C6	C11	C16	1.3°	0.0°
C10	C6	C12	C17	76.8°	180.0°
C6	C10	C13	C15	1.5°	0.0°
C10	C6	C11	H11	178.7°	180.0°
C10	C6	C12	H12	103.2°	0.1°
C11	C6	C10	C13	1.7°	0.0°
C6	C11	C16	H11	180.0°	179.9°
C11	C6	C12	C17	101.1°	0.2°
C6	C11	C16	C15	0.5°	0.1°
C11	C6	C10	H10	178.3°	180.0°
C11	C6	C12	H12	78.9°	179.7°
C6	C11	C16	H16	179.5°	180.0°
C12	C6	C10	C13	179.7°	179.8°
C12	C6	C11	C16	179.2°	179.7°
C6	C12	C17	H12	180.0°	179.9°
C6	C12	C17	C14	179.3°	179.9°
C12	C6	C10	H10	0.3°	0.3°
C12	C6	C11	H11	0.8°	0.2°
C6	C12	C17	H17	0.7°	0.0°
C7	C9	C8	H9	180.0°	179.7°
C9	C7	C4	H4	179.8°	180.0°
C7	C9	C8	H8	179.5°	179.7°
C9	C8	C5	H5	179.1°	180.0°
C8	C9	C7	H7	179.9°	179.8°
C10	C13	C15	C16	0.7°	0.0°
C10	C13	O2	HO2	180.0°	90.0°
C11	C16	C15	C13	0.2°	0.1°
C11	C16	C15	H16	180.0°	179.9°
C12	C17	C14	H17	180.0°	179.9°
C15	C13	O2	HO2	0.7°	90.0°
C13	C15	O3	HO3	180.0°	90.0°
C15	C13	C10	H10	178.5°	180.0°
C13	C15	C16	H16	179.8°	180.0°
C14	C17	C12	H12	0.7°	0.0°
C16	C15	O3	HO3	0.0°	90.0°
C15	C16	C11	H11	179.5°	180.0°
H1	C1	C3	H3	79.6°	180.0°
H1	C1	C3	H3A	40.6°	60.0°
H1A	C1	C3	H3	161.3°	60.0°
H1A	C1	C3	H3A	78.6°	180.0°
H4	C4	C7	H7	0.2°	0.1°
H5	C5	C8	H8	0.9°	0.0°
H7	C7	C9	H9	0.0°	0.0°
H8	C8	C9	H9	0.5°	0.0°
H11	C11	C16	H16	0.5°	0.1°
H12	C12	C17	H17	179.2°	179.9°

Release date:	2013-02-08
Definition date:	2012-01-13
Last modified:	2013-02-08
Release status:	REL
Processing site:	PDBJ
Derived from:	3V9Q