SQO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C6	sing	1.35Å	1.39Å
N1	C2	sing	1.36Å	1.36Å
N3	C4	sing	1.36Å	1.40Å
N3	C2	doub	1.30Å	1.36Å
C4	C5	doub	1.42Å	1.40Å	Aromatic
C4	C10	sing	1.39Å	1.41Å	Aromatic
C5	C6	sing	1.47Å	1.48Å
C5	C7	sing	1.39Å	1.40Å	Aromatic
C6	O16	doub	1.22Å	1.22Å
C7	C8	doub	1.38Å	1.40Å	Aromatic
C8	N12	sing	1.39Å	1.37Å	Aromatic
C8	C9	sing	1.41Å	1.40Å	Aromatic
C10	C9	doub	1.39Å	1.41Å	Aromatic
N12	C13	sing	1.36Å	1.37Å	Aromatic
C13	N14	doub	1.31Å	1.31Å	Aromatic
C13	N15	sing	1.38Å	1.37Å
C9	N14	sing	1.36Å	1.38Å	Aromatic
N15	C25	sing	1.47Å	1.45Å
C25	C11	sing	1.53Å	1.54Å
C11	N6	sing	1.47Å	1.54Å
N6	C12	sing	1.47Å	1.54Å
N6	C15	sing	1.47Å	1.54Å
C12	C131	sing	1.53Å	1.54Å
C131	O2	sing	1.43Å	1.54Å
O2	C14	sing	1.43Å	1.54Å
C14	C15	sing	1.53Å	1.54Å
N1	HN1	sing	0.97Å	1.00Å
C7	H7	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
N12	HN12	sing	0.97Å	1.00Å
C2	H2	sing	1.08Å	1.08Å
N15	HN15	sing	0.97Å	1.00Å
C25	H25	sing	1.09Å	1.10Å
C25	H25A	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C11	H101	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C131	H13	sing	1.09Å	1.10Å
C131	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å
C15	H17	sing	1.09Å	1.10Å
C15	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	N1	C2	124.1°	120.6°
N1	C6	C5	116.7°	117.5°
N1	C6	O16	119.9°	121.3°
C6	N1	HN1	118.0°	119.7°
N1	C2	N3	119.6°	123.5°
C2	N1	HN1	118.0°	119.7°
N1	C2	H2	120.2°	118.3°
C4	N3	C2	121.0°	121.6°
N3	C4	C5	120.8°	118.9°
N3	C4	C10	118.8°	121.4°
N3	C2	H2	120.2°	118.3°
C5	C4	C10	120.2°	119.7°
C4	C5	C6	117.7°	118.0°
C4	C5	C7	121.5°	120.4°
C4	C10	C9	118.6°	119.7°
C4	C10	H10	120.7°	120.1°
C6	C5	C7	120.8°	121.6°
C5	C6	O16	122.9°	121.3°
C5	C7	C8	117.2°	119.5°
C5	C7	H7	121.4°	120.3°
C7	C8	N12	133.5°	133.4°
C7	C8	C9	122.7°	120.5°
C8	C7	H7	121.4°	120.3°
N12	C8	C9	103.3°	106.0°
C8	N12	C13	109.3°	107.2°
C8	N12	HN12	125.4°	126.5°
C8	C9	C10	119.7°	120.1°
C8	C9	N14	110.9°	107.0°
C10	C9	N14	129.4°	132.9°
C9	C10	H10	120.7°	120.1°
N12	C13	N14	110.5°	110.0°
N12	C13	N15	119.5°	125.0°
C13	N12	HN12	125.4°	126.3°
N14	C13	N15	130.0°	125.0°
C13	N14	C9	105.8°	109.7°
C13	N15	C25	122.3°	120.0°
C13	N15	HN15	105.4°	120.1°
N15	C25	C11	109.4°	109.4°
C25	N15	HN15	105.4°	120.0°
N15	C25	H25	109.5°	109.5°
N15	C25	H25A	109.5°	109.5°
C25	C11	N6	128.6°	109.4°
C11	C25	H25	109.5°	109.5°
C11	C25	H25A	109.5°	109.5°
C25	C11	H9	103.5°	109.5°
C25	C11	H101	99.1°	109.5°
C11	N6	C12	110.0°	111.0°
C11	N6	C15	130.0°	111.0°
N6	C11	H9	103.6°	109.5°
N6	C11	H101	99.0°	109.5°
C12	N6	C15	120.0°	110.7°
N6	C12	C131	120.0°	109.3°
N6	C12	H11	106.1°	109.5°
N6	C12	H12	103.7°	109.5°
N6	C15	C14	120.0°	109.3°
N6	C15	H17	106.1°	109.5°
N6	C15	H18	103.7°	109.5°
C12	C131	O2	120.0°	109.2°
C131	C12	H11	106.1°	109.5°
C131	C12	H12	103.7°	109.5°
C12	C131	H13	106.1°	109.5°
C12	C131	H14	103.6°	109.5°
C131	O2	C14	120.0°	113.8°
O2	C131	H13	106.1°	109.5°
O2	C131	H14	103.6°	109.5°
O2	C14	C15	120.0°	109.3°
O2	C14	H15	106.1°	109.6°
O2	C14	H16	103.6°	109.5°
C15	C14	H15	106.1°	109.5°
C15	C14	H16	103.6°	109.5°
C14	C15	H17	106.1°	109.5°
C14	C15	H18	103.7°	109.5°
H25	C25	H25A	109.5°	109.5°
H9	C11	H101	126.1°	109.5°
H11	C12	H12	118.1°	109.6°
H13	C131	H14	118.2°	109.6°
H15	C14	H16	118.2°	109.5°
H17	C15	H18	118.1°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	N1	C2	HN1	180.0°	179.7°
C6	N1	C2	N3	1.1°	0.0°
N1	C6	C5	C4	3.2°	0.1°
N1	C6	C5	O16	172.5°	179.9°
N1	C6	C5	C7	177.9°	180.0°
C6	N1	C2	H2	178.9°	179.9°
N1	C2	N3	C4	1.7°	0.1°
N1	C2	N3	H2	180.0°	179.9°
C2	N1	C6	C5	1.4°	0.0°
C2	N1	C6	O16	174.1°	179.9°
N3	C4	C5	C10	176.8°	180.0°
N3	C4	C5	C6	2.7°	0.1°
N3	C4	C5	C7	178.3°	179.9°
N3	C4	C10	C9	178.5°	180.0°
N3	C4	C10	H10	1.5°	0.1°
C4	N3	C2	H2	178.3°	180.0°
C2	N3	C4	C5	0.3°	0.0°
C2	N3	C4	C10	177.1°	180.0°
N3	C2	N1	HN1	178.9°	179.7°
C4	C5	C6	C7	179.0°	179.9°
C4	C5	C6	O16	175.7°	180.0°
C4	C5	C7	C8	0.9°	0.1°
C5	C4	C10	C9	1.6°	0.0°
C4	C5	C7	H7	179.1°	179.9°
C5	C4	C10	H10	178.4°	179.9°
C10	C4	C5	C6	179.5°	179.9°
C10	C4	C5	C7	1.5°	0.1°
C4	C10	C9	C8	0.7°	0.0°
C4	C10	C9	H10	180.0°	180.0°
C4	C10	C9	N14	177.9°	180.0°
C6	C5	C7	C8	178.0°	179.9°
C5	C6	N1	HN1	178.6°	179.7°
C6	C5	C7	H7	2.0°	0.2°
C7	C5	C6	O16	5.4°	0.1°
C5	C7	C8	H7	180.0°	179.9°
C5	C7	C8	N12	174.0°	180.0°
C5	C7	C8	C9	3.3°	0.1°
O16	C6	N1	HN1	5.9°	0.4°
C7	C8	N12	C9	172.0°	180.0°
C7	C8	C9	C10	3.3°	0.0°
C7	C8	N12	C13	175.5°	180.0°
C7	C8	C9	N14	175.5°	180.0°
C7	C8	N12	HN12	4.5°	0.1°
N12	C8	C9	C10	176.3°	180.0°
C8	N12	C13	HN12	180.0°	179.9°
C8	N12	C13	N14	3.5°	0.0°
C8	N12	C13	N15	176.4°	179.9°
N12	C8	C9	N14	2.5°	0.0°
N12	C8	C7	H7	6.0°	0.1°
C8	C9	C10	N14	178.5°	180.0°
C9	C8	N12	C13	3.5°	0.0°
C8	C9	N14	C13	0.5°	0.0°
C9	C8	C7	H7	176.7°	179.9°
C8	C9	C10	H10	179.3°	179.9°
C9	C8	N12	HN12	176.5°	179.9°
C10	C9	N14	C13	178.2°	180.0°
N12	C13	N14	N15	179.9°	180.0°
N12	C13	N14	C9	1.8°	0.0°
N12	C13	N15	C25	167.6°	0.0°
N12	C13	N15	HN15	47.6°	180.0°
N14	C13	N15	C25	12.5°	180.0°
N14	C13	N12	HN12	176.5°	179.9°
N14	C13	N15	HN15	132.5°	0.0°
N15	C13	N14	C9	178.1°	180.0°
C13	N15	C25	HN15	120.0°	180.0°
C13	N15	C25	C11	128.9°	180.0°
N15	C13	N12	HN12	3.6°	0.0°
C13	N15	C25	H25	111.1°	60.0°
C13	N15	C25	H25A	8.9°	60.0°
N14	C9	C10	H10	2.1°	0.0°
N15	C25	C11	H25	120.0°	120.0°
N15	C25	C11	H25A	120.0°	120.0°
N15	C25	C11	N6	102.5°	180.0°
N15	C25	H25	H25A	120.0°	120.0°
N15	C25	C11	H9	17.5°	60.0°
N15	C25	C11	H101	148.2°	60.1°
C25	C11	N6	H9	120.0°	120.0°
C25	C11	N6	H101	109.3°	119.9°
C25	C11	N6	C12	139.7°	170.0°
C25	C11	N6	C15	40.3°	46.4°
C11	C25	N15	HN15	8.9°	0.1°
C11	C25	H25	H25A	120.0°	120.0°
C25	C11	H9	H101	112.1°	120.0°
C11	N6	C12	C15	180.0°	123.8°
C11	N6	C12	C131	180.0°	177.6°
C11	N6	C15	C14	180.0°	177.6°
N6	C11	C25	H25	137.5°	60.0°
N6	C11	C25	H25A	17.5°	60.0°
N6	C11	H9	H101	112.1°	120.0°
C11	N6	C12	H11	60.0°	62.4°
C11	N6	C12	H12	65.1°	57.7°
C11	N6	C15	H17	60.0°	57.7°
C11	N6	C15	H18	65.1°	62.4°
N6	C12	C131	H11	120.0°	119.9°
N6	C12	C131	H12	114.9°	119.9°
N6	C12	C131	O2	0.0°	56.8°
C12	N6	C15	C14	0.0°	58.6°
C12	N6	C11	H9	19.7°	50.0°
C12	N6	C11	H101	110.9°	70.0°
N6	C12	H11	H12	115.7°	120.1°
N6	C12	C131	H13	120.0°	176.8°
N6	C12	C131	H14	114.8°	63.1°
C12	N6	C15	H17	120.0°	178.5°
C12	N6	C15	H18	114.9°	61.4°
C15	N6	C12	C131	0.0°	58.6°
N6	C15	C14	O2	0.0°	56.8°
N6	C15	C14	H17	120.0°	119.9°
N6	C15	C14	H18	114.9°	119.9°
C15	N6	C11	H9	160.3°	73.6°
C15	N6	C11	H101	69.1°	166.3°
C15	N6	C12	H11	120.0°	61.4°
C15	N6	C12	H12	114.9°	178.5°
N6	C15	C14	H15	120.0°	176.8°
N6	C15	C14	H16	114.9°	63.1°
N6	C15	H17	H18	115.7°	120.0°
C12	C131	O2	H13	120.0°	119.9°
C12	C131	O2	H14	114.8°	119.9°
C12	C131	O2	C14	0.0°	58.7°
C131	C12	H11	H12	115.7°	120.1°
C12	C131	H13	H14	115.7°	120.1°
C131	O2	C14	C15	0.0°	58.7°
O2	C131	C12	H11	120.0°	63.1°
O2	C131	C12	H12	114.9°	176.7°
O2	C131	H13	H14	115.6°	120.2°
C131	O2	C14	H15	120.0°	178.6°
C131	O2	C14	H16	114.9°	61.2°
O2	C14	C15	H15	120.0°	120.0°
O2	C14	C15	H16	114.9°	119.9°
C14	O2	C131	H13	120.0°	178.6°
C14	O2	C131	H14	114.8°	61.2°
O2	C14	H15	H16	115.7°	120.1°
O2	C14	C15	H17	120.0°	176.7°
O2	C14	C15	H18	114.9°	63.1°
C15	C14	H15	H16	115.6°	120.1°
C14	C15	H17	H18	115.7°	120.2°
HN1	N1	C2	H2	1.1°	0.3°
HN15	N15	C25	H25	128.9°	120.0°
HN15	N15	C25	H25A	111.1°	120.0°
H25	C25	C11	H9	102.5°	NaN°
H25	C25	C11	H101	28.2°	60.0°
H25A	C25	C11	H9	137.5°	60.0°
H25A	C25	C11	H101	91.8°	180.0°
H11	C12	C131	H13	0.0°	56.8°
H11	C12	C131	H14	125.2°	177.0°
H12	C12	C131	H13	125.1°	63.3°
H12	C12	C131	H14	0.1°	56.8°
H15	C14	C15	H17	120.0°	63.3°
H15	C14	C15	H18	5.1°	56.9°
H16	C14	C15	H17	5.1°	56.8°
H16	C14	C15	H18	130.3°	177.0°

Definition date:	2009-03-04
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	3GFN