553

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	O19	doub	1.22Å	1.23Å
N14	C15	sing	1.35Å	1.34Å
C15	C10	sing	1.47Å	1.48Å
C13	N14	sing	1.46Å	1.47Å
N14	HN14	sing	0.97Å	1.00Å
C13	C12	sing	1.53Å	1.54Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C12	C16	sing	1.53Å	1.54Å
C12	C11	sing	1.51Å	1.48Å
C12	H12	sing	1.09Å	1.10Å
C17	C16	sing	1.53Å	1.53Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
F18	C17	sing	1.40Å	1.39Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C11	C10	doub	1.39Å	1.47Å	Aromatic
C11	N8	sing	1.33Å	1.34Å	Aromatic
N8	C7	sing	1.38Å	1.36Å	Aromatic
C10	C9	sing	1.40Å	1.39Å	Aromatic
C9	C7	doub	1.36Å	1.40Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C7	C5	sing	1.48Å	1.48Å	Aromatic
N4	C5	doub	1.33Å	1.37Å	Aromatic
C5	C6	sing	1.40Å	1.41Å	Aromatic
C6	C1	doub	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
N2	C1	sing	1.33Å	1.35Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
N4	C3	sing	1.32Å	1.36Å	Aromatic
N20	C3	sing	1.38Å	1.36Å
C3	N2	doub	1.33Å	1.36Å	Aromatic
N20	HN20	sing	0.97Å	1.00Å
N20	HN2A	sing	0.97Å	1.00Å
N8	HN8	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O19	C15	N14	124.0°	121.6°
O19	C15	C10	119.3°	121.7°
N14	C15	C10	116.7°	116.7°
C15	N14	C13	125.5°	122.6°
C15	N14	HN14	117.2°	118.8°
C15	C10	C11	118.4°	120.8°
C15	C10	C9	133.0°	131.8°
C13	N14	HN14	117.3°	118.6°
N14	C13	C12	116.0°	112.9°
N14	C13	H13	107.3°	108.8°
N14	C13	H13A	105.8°	108.8°
C12	C13	H13	107.4°	108.8°
C12	C13	H13A	105.8°	108.8°
C13	C12	C16	112.1°	109.6°
C13	C12	C11	108.6°	108.8°
C13	C12	H12	106.6°	109.6°
H13	C13	H13A	114.7°	108.7°
C16	C12	C11	103.8°	109.6°
C16	C12	H12	111.2°	109.6°
C12	C16	C17	113.1°	109.5°
C12	C16	H16	108.3°	109.4°
C12	C16	H16A	107.5°	109.5°
C11	C12	H12	114.6°	109.7°
C12	C11	C10	123.9°	121.0°
C12	C11	N8	128.9°	130.9°
C17	C16	H16	108.3°	109.5°
C17	C16	H16A	107.4°	109.5°
C16	C17	F18	110.6°	109.5°
C16	C17	H17	109.1°	109.5°
C16	C17	H17A	108.9°	109.5°
H16	C16	H16A	112.4°	109.4°
F18	C17	H17	109.1°	109.5°
F18	C17	H17A	108.9°	109.4°
H17	C17	H17A	110.3°	109.4°
C10	C11	N8	107.2°	108.1°
C11	C10	C9	108.6°	107.4°
C11	N8	C7	107.2°	109.2°
C11	N8	HN8	126.4°	125.4°
N8	C7	C9	114.1°	108.4°
N8	C7	C5	113.7°	125.8°
C7	N8	HN8	126.4°	125.4°
C10	C9	C7	102.9°	106.9°
C10	C9	H9	128.5°	126.7°
C7	C9	H9	128.6°	126.4°
C9	C7	C5	132.1°	125.8°
C7	C5	N4	120.5°	120.5°
C7	C5	C6	119.2°	120.5°
N4	C5	C6	120.1°	118.9°
C5	N4	C3	120.8°	120.6°
C5	C6	C1	117.2°	118.4°
C5	C6	H6	121.4°	120.8°
C1	C6	H6	121.4°	120.8°
C6	C1	N2	121.0°	119.3°
C6	C1	H1	119.5°	120.3°
N2	C1	H1	119.5°	120.3°
C1	N2	C3	121.1°	121.0°
N4	C3	N20	118.8°	119.1°
N4	C3	N2	119.7°	121.7°
N20	C3	N2	121.5°	119.1°
C3	N20	HN20	109.5°	120.0°
C3	N20	HN2A	109.5°	120.0°
HN20	N20	HN2A	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O19	C15	N14	C10	178.6°	179.8°
O19	C15	N14	C13	178.8°	171.9°
O19	C15	N14	HN14	1.2°	8.1°
O19	C15	C10	C11	165.7°	167.5°
O19	C15	C10	C9	14.9°	12.7°
C15	N14	C13	HN14	180.0°	179.9°
C15	N14	C13	C12	27.2°	39.1°
C15	N14	C13	H13	147.2°	81.8°
C15	N14	C13	H13A	89.8°	160.0°
N14	C15	C10	C11	13.0°	12.3°
N14	C15	C10	C9	166.5°	167.5°
C10	C15	N14	C13	0.2°	8.3°
C10	C15	N14	HN14	179.8°	171.7°
C15	C10	C11	C12	1.9°	0.4°
C15	C10	C11	C9	179.6°	179.8°
C15	C10	C11	N8	179.6°	179.8°
C15	C10	C9	C7	179.6°	179.4°
C15	C10	C9	H9	0.4°	0.1°
N14	C13	C12	H13	120.0°	120.9°
N14	C13	C12	H13A	117.0°	120.9°
N14	C13	H13	H13A	117.3°	118.3°
N14	C13	C12	C16	77.0°	166.3°
N14	C13	C12	C11	37.1°	46.5°
N14	C13	C12	H12	161.1°	73.5°
HN14	N14	C13	C12	152.8°	140.9°
HN14	N14	C13	H13	32.8°	98.2°
HN14	N14	C13	H13A	90.2°	20.1°
C12	C13	H13	H13A	117.3°	118.3°
C13	C12	C16	C11	117.0°	119.3°
C13	C12	C16	H12	119.3°	120.3°
C13	C12	C11	H12	119.1°	119.9°
C13	C12	C16	C17	39.3°	65.0°
C13	C12	C16	H16	159.3°	175.0°
C13	C12	C16	H16A	79.1°	55.0°
C13	C12	C11	C10	26.2°	29.4°
C13	C12	C11	N8	156.6°	150.9°
H13	C13	C12	C16	43.0°	45.3°
H13	C13	C12	C11	157.1°	74.4°
H13	C13	C12	H12	78.9°	165.6°
H13A	C13	C12	C16	166.0°	72.9°
H13A	C13	C12	C11	79.9°	167.4°
H13A	C13	C12	H12	44.1°	47.4°
C16	C12	C11	H12	121.4°	120.3°
C12	C16	C17	H16	120.0°	120.0°
C12	C16	C17	H16A	118.4°	120.0°
C12	C16	H16	H16A	118.5°	120.0°
C12	C16	C17	F18	76.4°	180.0°
C12	C16	C17	H17	163.6°	60.0°
C12	C16	C17	H17A	43.1°	60.0°
C16	C12	C11	C10	93.2°	149.2°
C16	C12	C11	N8	83.9°	31.1°
C11	C12	C16	C17	156.4°	175.7°
C11	C12	C16	H16	83.7°	55.7°
C11	C12	C16	H16A	37.9°	64.3°
C12	C11	C10	N8	177.7°	179.8°
C12	C11	N8	C7	178.7°	179.8°
C12	C11	C10	C9	178.5°	179.8°
C12	C11	N8	HN8	1.3°	0.1°
H12	C12	C16	C17	79.9°	55.3°
H12	C12	C16	H16	40.0°	64.7°
H12	C12	C16	H16A	161.6°	175.3°
H12	C12	C11	C10	145.3°	90.5°
H12	C12	C11	N8	37.5°	89.2°
C17	C16	H16	H16A	118.5°	120.0°
C16	C17	F18	H17	120.0°	120.0°
C16	C17	F18	H17A	119.6°	120.0°
C16	C17	H17	H17A	119.5°	120.0°
H16	C16	C17	F18	43.5°	60.0°
H16	C16	C17	H17	76.5°	180.0°
H16	C16	C17	H17A	163.1°	60.0°
H16A	C16	C17	F18	165.1°	60.0°
H16A	C16	C17	H17	45.1°	60.1°
H16A	C16	C17	H17A	75.3°	179.9°
F18	C17	H17	H17A	119.6°	119.9°
C10	C11	N8	C7	1.1°	0.4°
C11	C10	C9	C7	0.1°	0.4°
C11	C10	C9	H9	179.9°	179.7°
C10	C11	N8	HN8	178.8°	179.6°
C11	N8	C7	HN8	180.0°	180.0°
N8	C11	C10	C9	0.8°	0.0°
C11	N8	C7	C9	1.2°	0.6°
C11	N8	C7	C5	177.3°	179.9°
N8	C7	C9	C10	0.6°	0.6°
N8	C7	C9	C5	175.2°	179.5°
N8	C7	C9	H9	179.4°	179.9°
N8	C7	C5	N4	12.5°	179.7°
N8	C7	C5	C6	161.7°	0.0°
C10	C9	C7	H9	180.0°	179.3°
C10	C9	C7	C5	175.8°	179.9°
C9	C7	C5	N4	172.2°	0.3°
C9	C7	C5	C6	13.6°	179.4°
C9	C7	N8	HN8	178.8°	179.4°
H9	C9	C7	C5	4.1°	0.6°
C7	C5	N4	C6	174.2°	179.7°
C7	C5	C6	C1	178.3°	180.0°
C7	C5	C6	H6	1.7°	0.1°
C7	C5	N4	C3	178.2°	180.0°
C5	C7	N8	HN8	2.7°	0.1°
N4	C5	C6	C1	4.1°	0.3°
N4	C5	C6	H6	175.9°	179.8°
C5	N4	C3	N20	176.6°	180.0°
C5	N4	C3	N2	2.5°	0.0°
C5	C6	C1	H6	180.0°	180.0°
C5	C6	C1	N2	2.8°	0.0°
C5	C6	C1	H1	177.2°	180.0°
C6	C5	N4	C3	4.0°	0.3°
C6	C1	N2	H1	180.0°	180.0°
C6	C1	N2	C3	1.3°	0.2°
H6	C6	C1	N2	177.2°	180.0°
H6	C6	C1	H1	2.8°	0.0°
C1	N2	C3	N4	1.1°	0.2°
C1	N2	C3	N20	178.0°	179.7°
H1	C1	N2	C3	178.7°	179.8°
N4	C3	N20	N2	179.1°	180.0°
N4	C3	N20	HN20	147.1°	0.0°
N4	C3	N20	HN2A	27.1°	180.0°
C3	N20	HN20	HN2A	120.0°	180.0°
N2	C3	N20	HN20	33.8°	179.9°
N2	C3	N20	HN2A	153.8°	0.0°

Definition date:	2008-07-18
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3DU8