1A2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	N8	sing	1.47Å	1.51Å
C8	C13	sing	1.53Å	1.58Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C5	N6	doub	1.31Å	1.37Å
C5	C4A	sing	1.48Å	1.40Å
C5	N18	sing	1.38Å	1.32Å
N6	C7	sing	1.46Å	1.49Å
C2	C1	sing	1.38Å	1.38Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C4	C3	sing	1.38Å	1.36Å	Aromatic
C4	C4A	doub	1.39Å	1.42Å	Aromatic
C4	F9	sing	1.35Å	1.31Å
C1	C8A	doub	1.39Å	1.42Å	Aromatic
C1	F10	sing	1.35Å	1.29Å
C3	H3	sing	1.08Å	1.08Å
C4A	C8A	sing	1.40Å	1.43Å	Aromatic
C7	N8	sing	1.46Å	1.53Å
C7	C11	sing	1.53Å	1.56Å
C7	C15	sing	1.53Å	1.58Å
N8	C8A	sing	1.39Å	1.40Å
C11	C12	sing	1.53Å	1.53Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C12	N13	sing	1.47Å	1.50Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
N13	C14	sing	1.47Å	1.50Å
N13	C16	sing	1.35Å	1.42Å
C14	C15	sing	1.53Å	1.55Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C16	O17	doub	1.22Å	1.28Å
C16	C19	sing	1.46Å	1.45Å
N18	H181	sing	0.97Å	1.00Å
N18	H182	sing	0.97Å	1.00Å
C19	C20	doub	1.35Å	1.45Å
C19	C24	sing	1.51Å	1.43Å
C20	N21	sing	1.34Å	1.44Å
C20	H20	sing	1.08Å	1.08Å
N21	C22	doub	1.30Å	1.44Å
C22	C23	sing	1.51Å	1.39Å
C22	C25	sing	1.43Å	1.36Å
C23	C24	sing	1.53Å	1.40Å
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C25	N26	trip	1.14Å	1.34Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C13	H133	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N8	C8	C13	112.4°	109.5°
N8	C8	H81	107.8°	109.5°
N8	C8	H82	108.5°	109.4°
C8	N8	C7	120.1°	106.7°
C8	N8	C8A	122.0°	106.7°
C13	C8	H81	107.9°	109.5°
C13	C8	H82	108.5°	109.5°
C8	C13	H131	109.4°	109.4°
C8	C13	H132	109.5°	109.5°
C8	C13	H133	109.5°	109.5°
H81	C8	H82	111.8°	109.4°
N6	C5	C4A	118.1°	116.7°
N6	C5	N18	122.1°	121.6°
C5	N6	C7	125.9°	119.5°
C4A	C5	N18	119.8°	121.7°
C5	C4A	C4	122.4°	121.6°
C5	C4A	C8A	116.9°	118.1°
C5	N18	H181	125.1°	120.0°
C5	N18	H182	109.8°	120.0°
N6	C7	N8	102.5°	111.2°
N6	C7	C11	109.7°	109.0°
N6	C7	C15	107.9°	109.0°
C1	C2	C3	120.4°	120.7°
C1	C2	H2	119.8°	119.7°
C2	C1	C8A	122.4°	119.9°
C2	C1	F10	119.6°	120.0°
C3	C2	H2	119.8°	119.6°
C2	C3	C4	120.7°	120.2°
C2	C3	H3	119.7°	119.9°
C3	C4	C4A	120.3°	119.5°
C3	C4	F9	118.4°	120.2°
C4	C3	H3	119.7°	119.9°
C4A	C4	F9	121.4°	120.3°
C4	C4A	C8A	120.4°	120.3°
C8A	C1	F10	118.0°	120.0°
C1	C8A	C4A	115.8°	119.3°
C1	C8A	N8	124.0°	121.0°
C4A	C8A	N8	119.4°	119.6°
N8	C7	C11	109.3°	109.2°
N8	C7	C15	116.5°	109.3°
C7	N8	C8A	117.8°	108.7°
C11	C7	C15	110.5°	109.1°
C7	C11	C12	110.4°	109.3°
C7	C11	H111	108.9°	109.5°
C7	C11	H112	109.1°	109.5°
C7	C15	C14	106.9°	109.3°
C7	C15	H151	110.9°	109.5°
C7	C15	H152	110.4°	109.5°
C12	C11	H111	108.9°	109.5°
C12	C11	H112	109.2°	109.5°
C11	C12	N13	106.7°	108.7°
C11	C12	H121	111.0°	109.6°
C11	C12	H122	110.4°	109.6°
H111	C11	H112	110.2°	109.5°
N13	C12	H121	111.0°	109.6°
N13	C12	H122	110.4°	109.6°
C12	N13	C14	102.8°	118.7°
C12	N13	C16	116.7°	120.6°
H121	C12	H122	107.3°	109.8°
C14	N13	C16	119.3°	120.7°
N13	C14	C15	103.8°	108.8°
N13	C14	H141	112.6°	109.5°
N13	C14	H142	111.4°	109.6°
N13	C16	O17	121.2°	120.0°
N13	C16	C19	117.9°	120.0°
C15	C14	H141	112.6°	109.6°
C15	C14	H142	111.4°	109.6°
C14	C15	H151	110.9°	109.5°
C14	C15	H152	110.3°	109.5°
H141	C14	H142	105.2°	109.7°
H151	C15	H152	107.5°	109.6°
O17	C16	C19	120.9°	120.1°
C16	C19	C20	122.9°	120.1°
C16	C19	C24	117.6°	120.1°
H181	N18	H182	125.1°	120.0°
C20	C19	C24	119.5°	119.8°
C19	C20	N21	117.4°	121.3°
C19	C20	H20	121.3°	119.3°
C19	C24	C23	121.8°	108.7°
C19	C24	H241	102.7°	110.0°
C19	C24	H242	105.6°	109.4°
N21	C20	H20	121.3°	119.4°
C20	N21	C22	120.8°	122.0°
N21	C22	C23	120.6°	120.9°
N21	C22	C25	121.9°	119.5°
C23	C22	C25	117.5°	119.5°
C22	C23	C24	119.8°	109.2°
C22	C23	H231	103.8°	109.5°
C22	C23	H232	106.1°	109.5°
C22	C25	N26	177.3°	180.0°
C24	C23	H231	103.8°	109.7°
C24	C23	H232	106.2°	109.5°
C23	C24	H241	102.7°	109.6°
C23	C24	H242	105.6°	109.5°
H231	C23	H232	118.0°	109.5°
H241	C24	H242	119.7°	109.7°
H131	C13	H132	109.5°	109.5°
H131	C13	H133	109.5°	109.4°
H132	C13	H133	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N8	C8	C13	H81	118.7°	120.1°
N8	C8	C13	H82	120.0°	120.0°
N8	C8	H81	H82	119.2°	120.0°
C8	N8	C7	N6	135.7°	172.5°
C8	N8	C8A	C1	38.8°	26.4°
C8	N8	C8A	C4A	151.4°	153.7°
C8	N8	C7	C8A	176.6°	114.7°
C8	N8	C7	C11	107.9°	67.2°
C8	N8	C7	C15	18.2°	52.1°
N8	C8	C13	H131	41.7°	146.0°
N8	C8	C13	H132	161.6°	94.0°
N8	C8	C13	H133	78.3°	26.1°
C13	C8	H81	H82	119.2°	120.0°
C13	C8	N8	C7	70.2°	71.8°
C13	C8	N8	C8A	106.2°	172.1°
C8	C13	H131	H132	120.0°	120.0°
C8	C13	H131	H133	120.0°	119.9°
C8	C13	H132	H133	120.1°	120.0°
H81	C8	N8	C7	48.6°	48.2°
H81	C8	N8	C8A	135.0°	67.8°
H81	C8	C13	H131	160.4°	93.9°
H81	C8	C13	H132	79.6°	26.1°
H81	C8	C13	H133	40.4°	146.1°
H82	C8	N8	C7	169.8°	168.2°
H82	C8	N8	C8A	13.8°	52.2°
H82	C8	C13	H131	78.3°	26.0°
H82	C8	C13	H132	41.7°	146.1°
H82	C8	C13	H133	161.7°	93.9°
N6	C5	C4A	N18	178.4°	180.0°
N6	C5	C4A	C4	152.2°	159.6°
N6	C5	C4A	C8A	22.1°	19.9°
C5	N6	C7	N8	33.3°	40.4°
C5	N6	C7	C11	82.7°	160.8°
C5	N6	C7	C15	156.9°	80.2°
N6	C5	N18	H181	178.4°	180.0°
N6	C5	N18	H182	1.6°	0.1°
C4A	C5	N6	C7	0.6°	1.1°
C5	C4A	C4	C3	174.6°	179.3°
C5	C4A	C4	C8A	174.1°	179.5°
C5	C4A	C4	F9	4.6°	0.8°
C5	C4A	C8A	C1	176.8°	179.1°
C5	C4A	C8A	N8	6.2°	1.0°
C4A	C5	N18	H181	0.0°	0.0°
C4A	C5	N18	H182	180.0°	180.0°
N18	C5	N6	C7	179.0°	178.9°
N18	C5	C4A	C4	29.4°	20.4°
N18	C5	C4A	C8A	156.3°	160.1°
C5	N18	H181	H182	180.0°	180.0°
N6	C7	N8	C11	116.4°	120.3°
N6	C7	N8	C15	117.6°	120.4°
N6	C7	C11	C15	118.8°	118.9°
N6	C7	N8	C8A	47.7°	57.8°
N6	C7	C11	C12	69.7°	57.1°
N6	C7	C11	H111	49.9°	62.9°
N6	C7	C11	H112	170.3°	177.1°
N6	C7	C15	C14	67.2°	57.1°
N6	C7	C15	H151	171.8°	177.0°
N6	C7	C15	H152	52.8°	62.8°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	1.0°	0.2°
C2	C1	C8A	F10	179.6°	180.0°
C1	C2	C3	H3	179.0°	179.9°
C2	C1	C8A	C4A	2.7°	0.3°
C2	C1	C8A	N8	167.5°	179.6°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C4A	1.3°	0.0°
C2	C3	C4	F9	179.4°	180.0°
C3	C2	C1	C8A	1.1°	0.0°
C3	C2	C1	F10	178.5°	180.0°
H2	C2	C3	C4	179.0°	179.8°
H2	C2	C1	C8A	178.9°	180.0°
H2	C2	C1	F10	1.5°	0.0°
H2	C2	C3	H3	1.0°	0.1°
C3	C4	C4A	F9	179.3°	179.9°
C3	C4	C4A	C8A	0.5°	0.2°
C4	C4A	C8A	C1	2.4°	0.4°
C4A	C4	C3	H3	178.7°	180.0°
C4	C4A	C8A	N8	168.3°	179.5°
F9	C4	C3	H3	0.6°	0.1°
F9	C4	C4A	C8A	178.8°	179.7°
C1	C8A	C4A	N8	170.7°	179.9°
C1	C8A	N8	C7	137.7°	141.1°
F10	C1	C8A	C4A	176.9°	179.8°
F10	C1	C8A	N8	12.9°	0.3°
C4A	C8A	N8	C7	32.2°	39.0°
N8	C7	C11	C15	129.5°	119.4°
N8	C7	C11	C12	178.6°	178.8°
N8	C7	C11	H111	61.8°	58.8°
N8	C7	C11	H112	58.6°	61.2°
N8	C7	C15	C14	178.2°	178.9°
N8	C7	C15	H151	57.2°	61.2°
N8	C7	C15	H152	61.8°	58.9°
C11	C7	N8	C8A	68.7°	178.1°
C7	C11	C12	H111	119.6°	120.0°
C7	C11	C12	H112	120.0°	120.0°
C7	C11	H111	H112	119.7°	120.1°
C7	C11	C12	N13	60.0°	55.0°
C7	C11	C12	H121	61.1°	64.8°
C7	C11	C12	H122	179.9°	174.7°
C11	C7	C15	C14	52.8°	61.8°
C11	C7	C15	H151	68.2°	58.1°
C11	C7	C15	H152	172.8°	178.3°
C15	C7	N8	C8A	165.3°	62.6°
C15	C7	C11	C12	49.1°	61.8°
C15	C7	C11	H111	168.7°	178.2°
C15	C7	C11	H112	70.9°	58.1°
C7	C15	C14	N13	67.9°	54.9°
C7	C15	C14	H151	121.0°	119.9°
C7	C15	C14	H152	120.0°	119.9°
C7	C15	C14	H141	54.1°	64.9°
C7	C15	C14	H142	172.0°	174.7°
C7	C15	H151	H152	120.7°	120.1°
C12	C11	H111	H112	119.8°	120.1°
C11	C12	N13	H121	121.1°	119.7°
C11	C12	N13	H122	120.0°	119.8°
C11	C12	H121	H122	120.8°	120.4°
C11	C12	N13	C14	75.3°	53.5°
C11	C12	N13	C16	152.1°	126.6°
H111	C11	C12	N13	179.6°	174.9°
H111	C11	C12	H121	58.5°	55.2°
H111	C11	C12	H122	60.5°	65.3°
H112	C11	C12	N13	60.0°	65.0°
H112	C11	C12	H121	178.9°	175.3°
H112	C11	C12	H122	59.9°	54.8°
N13	C12	H121	H122	120.7°	120.4°
C12	N13	C14	C16	131.1°	179.9°
C12	N13	C14	C15	79.7°	53.4°
C12	N13	C14	H141	42.4°	66.3°
C12	N13	C14	H142	160.3°	173.3°
C12	N13	C16	O17	0.9°	5.6°
C12	N13	C16	C19	179.4°	174.5°
H121	C12	N13	C14	45.8°	66.3°
H121	C12	N13	C16	86.8°	113.7°
H122	C12	N13	C14	164.7°	173.3°
H122	C12	N13	C16	32.1°	6.8°
N13	C14	C15	H141	122.1°	119.8°
N13	C14	C15	H142	120.0°	119.8°
N13	C14	H141	H142	121.5°	120.3°
N13	C14	C15	H151	53.1°	65.0°
N13	C14	C15	H152	172.0°	174.8°
C14	N13	C16	O17	125.5°	174.5°
C14	N13	C16	C19	56.0°	5.4°
C16	N13	C14	C15	149.3°	126.6°
C16	N13	C14	H141	88.6°	113.6°
C16	N13	C14	H142	29.3°	6.8°
N13	C16	O17	C19	178.5°	179.9°
N13	C16	C19	C20	146.9°	75.4°
N13	C16	C19	C24	32.9°	104.9°
C15	C14	H141	H142	121.5°	120.4°
C14	C15	H151	H152	120.7°	120.1°
H141	C14	C15	H151	175.1°	175.2°
H141	C14	C15	H152	65.9°	55.1°
H142	C14	C15	H151	67.0°	54.8°
H142	C14	C15	H152	52.0°	65.4°
O17	C16	C19	C20	34.6°	104.7°
O17	C16	C19	C24	145.6°	75.0°
C16	C19	C20	C24	179.8°	179.7°
C16	C19	C20	N21	179.8°	178.6°
C16	C19	C20	H20	0.2°	1.4°
C16	C19	C24	C23	179.7°	146.8°
C16	C19	C24	H241	66.4°	93.2°
C16	C19	C24	H242	59.7°	27.2°
C19	C20	N21	H20	180.0°	180.0°
C19	C20	N21	C22	0.1°	16.3°
C20	C19	C24	C23	0.1°	33.5°
C20	C19	C24	H241	113.7°	86.4°
C20	C19	C24	H242	120.1°	153.1°
C24	C19	C20	N21	0.0°	1.7°
C24	C19	C20	H20	180.0°	178.2°
C19	C24	C23	C22	0.1°	46.1°
C19	C24	C23	H241	113.8°	120.2°
C19	C24	C23	H242	120.0°	119.5°
C19	C24	C23	H231	114.9°	73.8°
C19	C24	C23	H232	120.1°	166.0°
C19	C24	H241	H242	116.4°	120.3°
C20	N21	C22	C23	0.1°	2.0°
C20	N21	C22	C25	179.7°	178.0°
H20	C20	N21	C22	179.9°	163.7°
N21	C22	C23	C25	179.6°	180.0°
N21	C22	C23	C24	0.1°	34.3°
N21	C22	C23	H231	114.9°	85.8°
N21	C22	C23	H232	120.1°	154.1°
N21	C22	C25	N26	179.5°	8.4°
C22	C23	C24	H231	115.0°	119.9°
C22	C23	C24	H232	120.0°	119.8°
C22	C23	H231	H232	117.0°	120.1°
C22	C23	C24	H241	113.7°	74.0°
C22	C23	C24	H242	120.2°	165.6°
C23	C22	C25	N26	0.9°	171.6°
C25	C22	C23	C24	179.6°	145.7°
C25	C22	C23	H231	65.4°	94.1°
C25	C22	C23	H232	59.6°	25.9°
C24	C23	H231	H232	117.0°	120.2°
C23	C24	H241	H242	116.4°	120.3°
H231	C23	C24	H241	131.3°	166.0°
H231	C23	C24	H242	5.2°	45.7°
H232	C23	C24	H241	6.3°	45.8°
H232	C23	C24	H242	119.8°	74.6°
H131	C13	H132	H133	120.0°	120.0°

Definition date:	2005-12-06
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB