GJW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.36Å	1.49Å	Aromatic
C2	N3	sing	1.36Å	1.51Å	Aromatic
C4	N3	sing	1.38Å	1.47Å	Aromatic
C4	C5	doub	1.38Å	1.31Å	Aromatic
C4	C9	sing	1.46Å	1.49Å
C6	N3	sing	1.40Å	1.39Å	Aromatic
C6	C7	doub	1.39Å	1.45Å	Aromatic
C6	C10	sing	1.39Å	1.42Å	Aromatic
C11	C12	sing	1.38Å	1.42Å	Aromatic
C11	C10	doub	1.38Å	1.42Å	Aromatic
C12	C13	doub	1.38Å	1.42Å	Aromatic
C12	C21	sing	1.51Å	1.52Å
N22	C23	sing	1.48Å	1.44Å
N22	C26	sing	1.48Å	1.50Å
N22	C21	sing	1.47Å	1.48Å
C23	C24	sing	1.54Å	1.51Å
C26	C25	sing	1.55Å	1.51Å
C1	C5	sing	1.40Å	1.33Å	Aromatic
C7	N8	sing	1.40Å	1.40Å
C7	C13	sing	1.39Å	1.42Å	Aromatic
N8	C9	sing	1.35Å	1.38Å
C9	O20	doub	1.22Å	1.22Å
C24	C25	sing	1.55Å	1.50Å
C2	H2	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C23	H23	sing	1.09Å	1.10Å
C23	H23A	sing	1.09Å	1.10Å
C26	H26	sing	1.09Å	1.10Å
C26	H26A	sing	1.09Å	1.10Å
C1	H1	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
N8	HN8	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C21	H21	sing	1.09Å	1.10Å
C21	H21A	sing	1.09Å	1.10Å
C24	H24	sing	1.09Å	1.10Å
C24	H24A	sing	1.09Å	1.10Å
C25	H25	sing	1.09Å	1.10Å
C25	H25A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N3	107.7°	108.9°
C2	C1	C5	96.0°	107.9°
C1	C2	H2	126.2°	125.5°
C2	C1	H1	132.0°	126.1°
C2	N3	C4	107.8°	108.4°
C2	N3	C6	133.8°	132.2°
N3	C2	H2	126.2°	125.6°
N3	C4	C5	96.9°	107.7°
N3	C4	C9	123.9°	119.5°
C4	N3	C6	118.4°	119.4°
C5	C4	C9	139.2°	132.8°
C4	C5	C1	131.6°	107.0°
C4	C5	H5	114.2°	126.4°
C4	C9	N8	112.7°	119.6°
C4	C9	O20	122.7°	120.2°
N3	C6	C7	118.0°	120.3°
N3	C6	C10	122.3°	119.8°
C7	C6	C10	119.7°	119.8°
C6	C7	N8	121.8°	120.6°
C6	C7	C13	119.2°	119.7°
C6	C10	C11	120.0°	120.0°
C6	C10	H10	120.0°	120.0°
C12	C11	C10	121.0°	120.2°
C11	C12	C13	119.2°	120.3°
C11	C12	C21	120.3°	119.9°
C12	C11	H11	119.5°	119.9°
C10	C11	H11	119.5°	119.9°
C11	C10	H10	120.0°	120.0°
C13	C12	C21	120.4°	119.8°
C12	C13	C7	120.8°	120.0°
C12	C13	H13	119.6°	120.0°
C12	C21	N22	115.2°	109.5°
C12	C21	H21	107.6°	109.5°
C12	C21	H21A	106.3°	109.4°
C23	N22	C26	106.2°	105.8°
C23	N22	C21	115.2°	111.0°
N22	C23	C24	105.6°	107.0°
N22	C23	H23	110.8°	109.9°
N22	C23	H23A	111.6°	109.9°
C26	N22	C21	110.7°	111.0°
N22	C26	C25	103.6°	103.2°
N22	C26	H26	111.5°	110.7°
N22	C26	H26A	112.7°	110.7°
N22	C21	H21	107.6°	109.5°
N22	C21	H21A	106.3°	109.5°
C23	C24	C25	105.7°	105.2°
C24	C23	H23	110.8°	109.9°
C24	C23	H23A	111.6°	109.9°
C23	C24	H24	110.7°	110.3°
C23	C24	H24A	111.6°	110.3°
C26	C25	C24	106.9°	102.9°
C25	C26	H26	111.5°	110.6°
C25	C26	H26A	112.7°	110.6°
C26	C25	H25	110.3°	110.7°
C26	C25	H25A	110.9°	110.8°
C5	C1	H1	132.0°	126.0°
C1	C5	H5	114.2°	126.5°
N8	C7	C13	119.0°	119.7°
C7	N8	C9	125.3°	120.5°
C7	N8	HN8	117.4°	119.8°
C7	C13	H13	119.6°	120.0°
N8	C9	O20	124.6°	120.2°
C9	N8	HN8	117.4°	119.8°
C25	C24	H24	110.7°	110.3°
C25	C24	H24A	111.6°	110.3°
C24	C25	H25	110.3°	110.7°
C24	C25	H25A	110.9°	110.7°
H23	C23	H23A	106.5°	110.1°
H26	C26	H26A	105.0°	110.7°
H21	C21	H21A	114.1°	109.5°
H24	C24	H24A	106.6°	110.3°
H25	C25	H25A	107.5°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N3	H2	180.0°	179.7°
C1	C2	N3	C4	0.2°	0.0°
C2	C1	C5	C4	0.1°	0.0°
C1	C2	N3	C6	179.7°	180.0°
C2	C1	C5	H1	180.0°	180.0°
C2	C1	C5	H5	179.9°	179.9°
C2	N3	C4	C6	179.9°	180.0°
C2	N3	C4	C5	0.2°	0.0°
C2	N3	C4	C9	179.8°	180.0°
C2	N3	C6	C7	180.0°	180.0°
C2	N3	C6	C10	0.1°	0.0°
N3	C2	C1	C5	0.1°	0.0°
N3	C2	C1	H1	179.9°	180.0°
N3	C4	C5	C9	179.5°	180.0°
C4	N3	C6	C7	0.2°	0.0°
C4	N3	C6	C10	179.7°	180.0°
N3	C4	C5	C1	0.2°	0.0°
N3	C4	C9	N8	0.4°	0.1°
N3	C4	C9	O20	179.8°	180.0°
C4	N3	C2	H2	179.8°	179.8°
N3	C4	C5	H5	179.8°	179.9°
C5	C4	N3	C6	179.7°	180.0°
C4	C5	C1	H5	180.0°	179.9°
C5	C4	C9	N8	179.7°	179.9°
C5	C4	C9	O20	0.4°	0.0°
C4	C5	C1	H1	179.9°	180.0°
C9	C4	N3	C6	0.1°	0.0°
C9	C4	C5	C1	179.7°	180.0°
C4	C9	N8	C7	0.4°	0.1°
C4	C9	N8	O20	179.8°	179.9°
C9	C4	C5	H5	0.3°	0.1°
C4	C9	N8	HN8	179.6°	179.9°
N3	C6	C7	C10	179.9°	179.9°
N3	C6	C10	C11	179.4°	180.0°
N3	C6	C7	N8	0.2°	0.0°
N3	C6	C7	C13	179.6°	180.0°
C6	N3	C2	H2	0.3°	0.3°
N3	C6	C10	H10	0.6°	0.1°
C7	C6	C10	C11	0.5°	0.0°
C6	C7	C13	C12	0.0°	0.0°
C6	C7	N8	C13	179.3°	180.0°
C6	C7	N8	C9	0.1°	0.1°
C6	C7	N8	HN8	179.9°	180.0°
C7	C6	C10	H10	179.5°	180.0°
C6	C7	C13	H13	179.9°	179.9°
C6	C10	C11	C12	0.4°	0.0°
C6	C10	C11	H10	180.0°	180.0°
C10	C6	C7	N8	179.6°	179.9°
C10	C6	C7	C13	0.3°	0.0°
C6	C10	C11	H11	179.7°	180.0°
C12	C11	C10	H11	180.0°	180.0°
C11	C12	C13	C21	179.7°	180.0°
C11	C12	C21	N22	104.2°	90.0°
C11	C12	C13	C7	0.1°	0.0°
C12	C11	C10	H10	179.6°	180.0°
C11	C12	C13	H13	179.9°	179.9°
C11	C12	C21	H21	135.8°	150.0°
C11	C12	C21	H21A	13.2°	30.0°
C10	C11	C12	C13	0.1°	0.0°
C10	C11	C12	C21	179.7°	180.0°
C13	C12	C21	N22	76.2°	90.0°
C12	C13	C7	N8	179.4°	179.9°
C12	C13	C7	H13	180.0°	179.9°
C13	C12	C11	H11	179.9°	180.0°
C13	C12	C21	H21	43.9°	30.0°
C13	C12	C21	H21A	166.4°	150.0°
C12	C21	N22	C23	66.3°	170.0°
C12	C21	N22	C26	173.2°	72.6°
C12	C21	N22	H21	120.0°	120.1°
C12	C21	N22	H21A	117.4°	119.9°
C21	C12	C13	C7	179.6°	180.0°
C21	C12	C11	H11	0.3°	0.0°
C21	C12	C13	H13	0.4°	0.1°
C12	C21	H21	H21A	117.6°	120.0°
C23	N22	C26	C21	125.8°	120.5°
N22	C23	C24	H23	120.0°	119.4°
N22	C23	C24	H23A	121.5°	119.3°
C23	N22	C26	C25	33.7°	39.2°
N22	C23	C24	C25	20.6°	1.3°
N22	C23	H23	H23A	121.6°	121.2°
C23	N22	C26	H26	153.7°	157.6°
C23	N22	C26	H26A	88.5°	79.2°
C23	N22	C21	H21	173.7°	69.9°
C23	N22	C21	H21A	51.2°	50.1°
N22	C23	C24	H24	140.6°	120.2°
N22	C23	C24	H24A	100.9°	117.7°
C26	N22	C23	C24	33.9°	25.4°
N22	C26	C25	H26	120.0°	118.5°
N22	C26	C25	H26A	122.2°	118.4°
N22	C26	C25	C24	20.1°	37.4°
C26	N22	C23	H23	86.1°	94.0°
C26	N22	C23	H23A	155.4°	144.7°
N22	C26	H26	H26A	122.4°	123.1°
C26	N22	C21	H21	53.2°	47.4°
C26	N22	C21	H21A	69.4°	167.4°
N22	C26	C25	H25	99.9°	81.0°
N22	C26	C25	H25A	141.1°	155.7°
C21	N22	C23	C24	156.8°	145.8°
C21	N22	C26	C25	159.4°	159.7°
C21	N22	C23	H23	36.9°	26.5°
C21	N22	C23	H23A	81.7°	94.9°
C21	N22	C26	H26	80.6°	81.9°
C21	N22	C26	H26A	37.2°	41.3°
N22	C21	H21	H21A	117.6°	120.0°
C23	C24	C25	C26	0.3°	21.9°
C23	C24	C25	H24	120.0°	118.9°
C23	C24	C25	H24A	121.5°	119.0°
C24	C23	H23	H23A	121.5°	121.3°
C23	C24	H24	H24A	121.5°	122.1°
C23	C24	C25	H25	119.7°	96.4°
C23	C24	C25	H25A	121.4°	140.3°
C26	C25	C24	H25	120.0°	118.3°
C26	C25	C24	H25A	121.0°	118.4°
C25	C26	H26	H26A	122.4°	123.0°
C26	C25	C24	H24	119.7°	97.0°
C26	C25	C24	H24A	121.8°	140.9°
C26	C25	H25	H25A	121.1°	123.3°
C5	C1	C2	H2	179.9°	179.8°
C7	N8	C9	HN8	180.0°	179.9°
C7	N8	C9	O20	179.8°	179.9°
N8	C7	C13	H13	0.6°	0.0°
C13	C7	N8	C9	179.3°	179.9°
C13	C7	N8	HN8	0.8°	0.0°
O20	C9	N8	HN8	0.2°	0.0°
C25	C24	C23	H23	99.4°	118.1°
C25	C24	C23	H23A	142.1°	120.5°
C24	C25	C26	H26	140.1°	155.9°
C24	C25	C26	H26A	102.0°	81.1°
C25	C24	H24	H24A	121.5°	122.1°
C24	C25	H25	H25A	121.1°	123.3°
H2	C2	C1	H1	0.1°	0.3°
H11	C11	C10	H10	0.3°	0.0°
H23	C23	C24	H24	20.6°	0.8°
H23	C23	C24	H24A	139.1°	123.0°
H23A	C23	C24	H24	98.0°	120.5°
H23A	C23	C24	H24A	20.6°	1.6°
H26	C26	C25	H25	20.1°	37.6°
H26	C26	C25	H25A	98.9°	85.8°
H26A	C26	C25	H25	138.0°	160.6°
H26A	C26	C25	H25A	19.0°	37.3°
H1	C1	C5	H5	0.1°	0.1°
H24	C24	C25	H25	120.4°	144.7°
H24	C24	C25	H25A	1.4°	21.4°
H24A	C24	C25	H25	1.8°	22.5°
H24A	C24	C25	H25A	117.2°	100.7°

Definition date:	2009-03-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3GJW