OS1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	0.00Å	1.42Å	Aromatic
C1	C6	sing	0.00Å	1.39Å
C2	C3	sing	0.00Å	1.42Å
C3	N5	sing	0.00Å	1.34Å
C3	O4	doub	0.00Å	1.25Å
N5	HN5	sing	0.00Å	1.00Å
C6	N5	sing	0.00Å	1.35Å
O7	C6	doub	0.00Å	1.25Å
C8	C2	doub	0.00Å	1.41Å	Aromatic
C8	C23	sing	0.00Å	1.41Å	Aromatic
C9	C8	sing	0.00Å	1.42Å	Aromatic
C10	C9	doub	0.00Å	1.40Å	Aromatic
C10	C11	sing	0.00Å	1.39Å	Aromatic
C11	C1	doub	0.00Å	1.41Å	Aromatic
C12	C11	sing	0.00Å	1.41Å	Aromatic
C12	C35	sing	0.00Å	1.41Å	Aromatic
C13	C12	doub	0.00Å	1.41Å	Aromatic
C13	N14	sing	0.00Å	1.31Å	Aromatic
N14	C10	sing	0.00Å	1.32Å	Aromatic
RU15	N14	sing	0.00Å	2.04Å
RU15	N24	sing	0.00Å	2.14Å
RU15	N19	sing	0.00Å	2.09Å
CL16	RU15	sing	0.00Å	2.39Å
C17	RU15	sing	0.00Å	1.80Å
O18	C17	trip	0.00Å	1.13Å
N19	C9	sing	0.00Å	1.40Å	Aromatic
N19	C20	doub	0.00Å	1.37Å	Aromatic
C20	C21	sing	0.00Å	1.42Å	Aromatic
C20	H20	sing	0.00Å	1.08Å
C21	N22	sing	0.00Å	1.42Å
C21	C23	doub	0.00Å	1.41Å	Aromatic
N22	HN22	sing	0.00Å	1.00Å
N22	HN2A	sing	0.00Å	1.00Å
C23	H23	sing	0.00Å	1.08Å
N24	HN24	sing	0.00Å	1.00Å
C25	N24	sing	0.00Å	1.47Å
C25	H25	sing	0.00Å	1.10Å
C25	H25A	sing	0.00Å	1.10Å
C26	C25	sing	0.00Å	1.50Å
N27	RU15	sing	0.00Å	2.05Å
N27	C26	doub	0.00Å	1.35Å	Aromatic
C28	N27	sing	0.00Å	1.32Å	Aromatic
C28	H28	sing	0.00Å	1.08Å
C29	C28	doub	0.00Å	1.36Å	Aromatic
C29	C30	sing	0.00Å	1.36Å	Aromatic
C29	H29	sing	0.00Å	1.08Å
C30	C31	doub	0.00Å	1.35Å	Aromatic
C30	H30	sing	0.00Å	1.08Å
C31	C26	sing	0.00Å	1.36Å	Aromatic
C31	H31	sing	0.00Å	1.08Å
C32	C13	sing	0.00Å	1.41Å	Aromatic
C32	C33	doub	0.00Å	1.42Å	Aromatic
C32	H32	sing	0.00Å	1.08Å
C33	C34	sing	0.00Å	1.43Å	Aromatic
C33	H33	sing	0.00Å	1.08Å
C34	C35	doub	0.00Å	1.41Å	Aromatic
C34	H34	sing	0.00Å	1.08Å
C35	H35	sing	0.00Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	107.2°	90.0°
C1	C2	C3	106.3°	90.0°
C1	C2	C8	119.5°	90.0°
C2	C1	C11	123.3°	90.0°
C1	C6	N5	107.5°	90.0°
C1	C6	O7	129.8°	90.0°
C6	C1	C11	129.5°	90.0°
C2	C3	N5	106.9°	90.0°
C2	C3	O4	137.7°	90.0°
C3	C2	C8	134.2°	90.0°
N5	C3	O4	115.4°	90.0°
C3	N5	HN5	123.9°	90.0°
C3	N5	C6	112.1°	90.0°
HN5	N5	C6	124.0°	90.0°
N5	C6	O7	122.7°	90.0°
C2	C8	C23	126.1°	90.0°
C2	C8	C9	116.9°	90.0°
C23	C8	C9	117.0°	90.0°
C8	C23	C21	119.8°	90.0°
C8	C23	H23	120.1°	90.0°
C8	C9	C10	122.7°	90.0°
C8	C9	N19	123.4°	90.0°
C9	C10	C11	121.1°	90.0°
C9	C10	N14	128.2°	90.0°
C10	C9	N19	113.9°	90.0°
C10	C11	C1	116.6°	90.0°
C10	C11	C12	104.5°	90.0°
C11	C10	N14	110.8°	90.0°
C1	C11	C12	138.9°	90.0°
C11	C12	C35	133.1°	90.0°
C11	C12	C13	106.1°	90.0°
C35	C12	C13	120.8°	90.0°
C12	C35	C34	119.2°	90.0°
C12	C35	H35	120.4°	90.0°
C12	C13	N14	108.9°	90.0°
C12	C13	C32	121.1°	90.0°
C13	N14	C10	109.7°	90.0°
C13	N14	RU15	145.2°	90.0°
N14	C13	C32	129.9°	90.0°
C10	N14	RU15	104.7°	90.0°
N14	RU15	N24	84.6°	90.0°
N14	RU15	N19	85.3°	90.0°
N14	RU15	CL16	170.5°	90.0°
N14	RU15	C17	98.3°	90.0°
N14	RU15	N27	95.0°	90.0°
N24	RU15	N19	91.0°	90.0°
N24	RU15	CL16	87.2°	90.0°
N24	RU15	C17	177.0°	90.0°
RU15	N24	HN24	111.2°	90.0°
RU15	N24	C25	104.5°	90.0°
N24	RU15	N27	79.8°	90.0°
N19	RU15	CL16	90.1°	90.0°
N19	RU15	C17	89.9°	90.0°
RU15	N19	C9	107.6°	90.0°
RU15	N19	C20	133.4°	90.0°
N19	RU15	N27	170.7°	90.0°
CL16	RU15	C17	89.9°	90.0°
CL16	RU15	N27	88.2°	90.0°
RU15	C17	O18	176.5°	90.0°
C17	RU15	N27	99.3°	90.0°
C9	N19	C20	118.7°	90.0°
N19	C20	C21	120.1°	90.0°
N19	C20	H20	119.9°	90.0°
C21	C20	H20	120.0°	90.0°
C20	C21	N22	124.0°	90.0°
C20	C21	C23	120.9°	90.0°
N22	C21	C23	115.0°	90.0°
C21	N22	HN22	109.5°	90.0°
C21	N22	HN2A	109.4°	90.0°
C21	C23	H23	120.1°	90.0°
HN22	N22	HN2A	109.4°	90.0°
HN24	N24	C25	111.1°	90.0°
N24	C25	H25	111.1°	90.0°
N24	C25	H25A	111.1°	90.0°
N24	C25	C26	104.6°	90.0°
H25	C25	H25A	107.8°	90.0°
H25	C25	C26	111.1°	90.0°
H25A	C25	C26	111.1°	90.0°
C25	C26	N27	120.5°	90.0°
C25	C26	C31	118.1°	90.0°
RU15	N27	C26	109.9°	90.0°
RU15	N27	C28	133.6°	90.0°
C26	N27	C28	116.0°	90.0°
N27	C26	C31	121.4°	90.0°
N27	C28	H28	117.3°	90.0°
N27	C28	C29	125.4°	90.0°
H28	C28	C29	117.3°	90.0°
C28	C29	C30	118.2°	90.0°
C28	C29	H29	120.9°	90.0°
C30	C29	H29	120.9°	90.0°
C29	C30	C31	117.8°	90.0°
C29	C30	H30	121.1°	90.0°
C31	C30	H30	121.1°	90.0°
C30	C31	C26	121.3°	90.0°
C30	C31	H31	119.3°	90.0°
C26	C31	H31	119.3°	90.0°
C13	C32	C33	117.6°	90.0°
C13	C32	H32	121.2°	90.0°
C33	C32	H32	121.2°	90.0°
C32	C33	C34	121.8°	90.0°
C32	C33	H33	119.1°	90.0°
C34	C33	H33	119.1°	90.0°
C33	C34	C35	119.5°	90.0°
C33	C34	H34	120.2°	90.0°
C35	C34	H34	120.3°	90.0°
C34	C35	H35	120.4°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C11	179.5°	90.0°
C1	C2	C3	C8	178.9°	90.0°
C1	C2	C3	N5	0.4°	90.0°
C1	C2	C3	O4	179.0°	90.0°
C2	C1	C6	N5	0.3°	90.0°
C2	C1	C6	O7	179.5°	90.0°
C1	C2	C8	C23	179.2°	90.0°
C1	C2	C8	C9	0.3°	90.0°
C2	C1	C11	C10	0.9°	90.0°
C2	C1	C11	C12	179.8°	90.0°
C6	C1	C2	C3	0.4°	90.0°
C1	C6	N5	C3	0.0°	90.0°
C1	C6	N5	HN5	179.9°	90.0°
C1	C6	N5	O7	179.8°	90.0°
C6	C1	C2	C8	178.7°	90.0°
C6	C1	C11	C10	178.5°	90.0°
C6	C1	C11	C12	0.8°	90.0°
C2	C3	N5	O4	178.9°	90.0°
C2	C3	N5	HN5	179.8°	90.0°
C2	C3	N5	C6	0.2°	90.0°
C3	C2	C8	C23	0.4°	90.0°
C3	C2	C8	C9	178.5°	90.0°
C3	C2	C1	C11	180.0°	90.0°
C3	N5	HN5	C6	180.0°	90.0°
C3	N5	C6	O7	179.8°	90.0°
N5	C3	C2	C8	178.5°	90.0°
O4	C3	N5	HN5	0.9°	90.0°
O4	C3	N5	C6	179.2°	90.0°
O4	C3	C2	C8	0.1°	90.0°
HN5	N5	C6	O7	0.2°	90.0°
N5	C6	C1	C11	179.8°	90.0°
O7	C6	C1	C11	0.0°	90.0°
C2	C8	C23	C9	179.0°	90.0°
C2	C8	C9	C10	1.4°	90.0°
C8	C2	C1	C11	0.9°	90.0°
C2	C8	C9	N19	178.8°	90.0°
C2	C8	C23	C21	179.5°	90.0°
C2	C8	C23	H23	0.6°	90.0°
C23	C8	C9	C10	179.6°	90.0°
C23	C8	C9	N19	2.1°	90.0°
C8	C23	C21	C20	0.1°	90.0°
C8	C23	C21	N22	179.3°	90.0°
C8	C23	C21	H23	180.0°	90.0°
C8	C9	C10	N19	177.7°	90.0°
C8	C9	C10	C11	1.4°	90.0°
C8	C9	C10	N14	177.4°	90.0°
C8	C9	N19	RU15	178.3°	90.0°
C8	C9	N19	C20	3.3°	90.0°
C9	C8	C23	C21	0.5°	90.0°
C9	C8	C23	H23	179.5°	90.0°
C9	C10	C11	N14	179.0°	90.0°
C9	C10	C11	C1	0.3°	90.0°
C9	C10	C11	C12	179.3°	90.0°
C9	C10	N14	C13	178.6°	90.0°
C9	C10	N14	RU15	4.4°	90.0°
C10	C9	N19	RU15	4.0°	90.0°
C10	C9	N19	C20	179.1°	90.0°
C10	C11	C1	C12	179.4°	90.0°
C10	C11	C12	C35	180.0°	90.0°
C10	C11	C12	C13	0.3°	90.0°
C11	C10	N14	C13	2.5°	90.0°
C11	C10	N14	RU15	176.6°	90.0°
C11	C10	C9	N19	179.1°	90.0°
C1	C11	C12	C35	0.6°	90.0°
C1	C11	C12	C13	179.7°	90.0°
C1	C11	C10	N14	178.8°	90.0°
C11	C12	C35	C13	179.6°	90.0°
C11	C12	C13	N14	1.1°	90.0°
C12	C11	C10	N14	1.7°	90.0°
C11	C12	C13	C32	179.9°	90.0°
C11	C12	C35	C34	179.5°	90.0°
C11	C12	C35	H35	0.5°	90.0°
C35	C12	C13	N14	178.6°	90.0°
C35	C12	C13	C32	0.4°	90.0°
C12	C35	C34	C33	1.0°	90.0°
C12	C35	C34	H35	180.0°	90.0°
C12	C35	C34	H34	178.9°	90.0°
C12	C13	N14	C32	178.9°	90.0°
C12	C13	N14	C10	2.2°	90.0°
C12	C13	N14	RU15	172.3°	90.0°
C12	C13	C32	C33	0.1°	90.0°
C12	C13	C32	H32	179.9°	90.0°
C13	C12	C35	C34	0.2°	90.0°
C13	C12	C35	H35	179.9°	90.0°
C13	N14	C10	RU15	174.2°	90.0°
C13	N14	RU15	N24	83.7°	90.0°
C13	N14	RU15	N19	175.1°	90.0°
C13	N14	RU15	CL16	113.9°	90.0°
C13	N14	RU15	C17	95.7°	90.0°
C13	N14	RU15	N27	4.5°	90.0°
N14	C13	C32	C33	178.7°	90.0°
N14	C13	C32	H32	1.3°	90.0°
C10	N14	RU15	N24	86.6°	90.0°
C10	N14	RU15	N19	4.8°	90.0°
C10	N14	RU15	CL16	56.4°	90.0°
C10	N14	RU15	C17	94.0°	90.0°
N14	C10	C9	N19	0.2°	90.0°
C10	N14	RU15	N27	165.8°	90.0°
C10	N14	C13	C32	178.9°	90.0°
N14	RU15	N24	N19	85.2°	90.0°
N14	RU15	N24	CL16	175.2°	90.0°
N14	RU15	N24	C17	169.1°	90.0°
N14	RU15	N24	N27	96.1°	90.0°
N14	RU15	N19	CL16	171.7°	90.0°
N14	RU15	N19	C17	98.4°	90.0°
N14	RU15	N19	N27	92.6°	90.0°
N14	RU15	CL16	C17	150.7°	90.0°
N14	RU15	CL16	N27	110.0°	90.0°
N14	RU15	C17	N27	96.5°	90.0°
N14	RU15	C17	O18	128.4°	90.0°
N14	RU15	N19	C9	5.0°	90.0°
N14	RU15	N19	C20	179.0°	90.0°
N14	RU15	N24	HN24	179.1°	90.0°
N14	RU15	N24	C25	59.1°	90.0°
N14	RU15	N27	C26	65.6°	90.0°
N14	RU15	N27	C28	123.2°	90.0°
RU15	N14	C13	C32	8.8°	90.0°
N24	RU15	N19	CL16	87.2°	90.0°
N24	RU15	N19	C17	177.1°	90.0°
N24	RU15	N19	N27	8.1°	90.0°
N24	RU15	CL16	C17	179.2°	90.0°
N24	RU15	CL16	N27	79.9°	90.0°
N24	RU15	C17	N27	72.5°	90.0°
N24	RU15	C17	O18	62.6°	90.0°
N24	RU15	N19	C9	79.5°	90.0°
N24	RU15	N19	C20	94.5°	90.0°
RU15	N24	HN24	C25	116.0°	90.0°
RU15	N24	C25	H25	166.1°	90.0°
RU15	N24	C25	H25A	73.9°	90.0°
RU15	N24	C25	C26	46.1°	90.0°
N24	RU15	N27	C26	18.0°	90.0°
N24	RU15	N27	C28	153.2°	90.0°
N19	RU15	CL16	C17	89.9°	90.0°
N19	RU15	CL16	N27	170.8°	90.0°
N19	RU15	C17	N27	178.2°	90.0°
N19	RU15	C17	O18	43.1°	90.0°
RU15	N19	C9	C20	175.1°	90.0°
RU15	N19	C20	C21	176.2°	90.0°
RU15	N19	C20	H20	3.8°	90.0°
N19	RU15	N24	HN24	95.6°	90.0°
N19	RU15	N24	C25	144.4°	90.0°
N19	RU15	N27	C26	26.2°	90.0°
N19	RU15	N27	C28	144.9°	90.0°
CL16	RU15	C17	N27	88.1°	90.0°
CL16	RU15	C17	O18	47.0°	90.0°
CL16	RU15	N19	C9	166.7°	90.0°
CL16	RU15	N19	C20	7.3°	90.0°
CL16	RU15	N24	HN24	5.6°	90.0°
CL16	RU15	N24	C25	125.6°	90.0°
CL16	RU15	N27	C26	105.4°	90.0°
CL16	RU15	N27	C28	65.7°	90.0°
C17	RU15	N19	C9	103.4°	90.0°
C17	RU15	N19	C20	82.6°	90.0°
C17	RU15	N24	HN24	10.0°	90.0°
C17	RU15	N24	C25	110.0°	90.0°
C17	RU15	N27	C26	164.9°	90.0°
C17	RU15	N27	C28	23.9°	90.0°
O18	C17	RU15	N27	135.1°	90.0°
C9	N19	C20	C21	2.7°	90.0°
C9	N19	C20	H20	177.3°	90.0°
C9	N19	RU15	N27	87.7°	90.0°
N19	C20	C21	H20	180.0°	90.0°
N19	C20	C21	N22	178.1°	90.0°
N19	C20	C21	C23	1.2°	90.0°
C20	N19	RU15	N27	86.4°	90.0°
C20	C21	N22	C23	179.3°	90.0°
C20	C21	N22	HN22	180.0°	90.0°
C20	C21	N22	HN2A	60.0°	90.0°
C20	C21	C23	H23	179.9°	90.0°
H20	C20	C21	N22	2.0°	90.0°
H20	C20	C21	C23	178.8°	90.0°
C21	N22	HN22	HN2A	120.0°	90.0°
N22	C21	C23	H23	0.7°	90.0°
C23	C21	N22	HN22	0.7°	90.0°
C23	C21	N22	HN2A	120.7°	90.0°
HN24	N24	C25	H25	46.1°	90.0°
HN24	N24	C25	H25A	166.1°	90.0°
HN24	N24	C25	C26	73.9°	90.0°
HN24	N24	RU15	N27	83.0°	90.0°
N24	C25	H25	H25A	121.9°	90.0°
N24	C25	H25	C26	116.1°	90.0°
N24	C25	H25A	C26	116.1°	90.0°
C25	N24	RU15	N27	37.0°	90.0°
N24	C25	C26	N27	36.5°	90.0°
N24	C25	C26	C31	142.8°	90.0°
H25	C25	H25A	C26	122.0°	90.0°
H25	C25	C26	N27	156.5°	90.0°
H25	C25	C26	C31	22.8°	90.0°
H25A	C25	C26	N27	83.5°	90.0°
H25A	C25	C26	C31	97.2°	90.0°
C25	C26	N27	RU15	5.0°	90.0°
C25	C26	N27	C31	179.2°	90.0°
C25	C26	N27	C28	177.9°	90.0°
C25	C26	C31	C30	178.2°	90.0°
C25	C26	C31	H31	1.8°	90.0°
RU15	N27	C26	C28	172.9°	90.0°
RU15	N27	C28	H28	7.7°	90.0°
RU15	N27	C28	C29	172.3°	90.0°
RU15	N27	C26	C31	174.2°	90.0°
C26	N27	C28	H28	178.5°	90.0°
C26	N27	C28	C29	1.5°	90.0°
N27	C26	C31	C30	1.0°	90.0°
N27	C26	C31	H31	178.9°	90.0°
N27	C28	H28	C29	180.0°	90.0°
N27	C28	C29	C30	1.3°	90.0°
N27	C28	C29	H29	178.7°	90.0°
C28	N27	C26	C31	1.3°	90.0°
H28	C28	C29	C30	178.7°	90.0°
H28	C28	C29	H29	1.3°	90.0°
C28	C29	C30	H29	180.0°	90.0°
C28	C29	C30	C31	0.8°	90.0°
C28	C29	C30	H30	179.2°	90.0°
C29	C30	C31	H30	180.0°	90.0°
C29	C30	C31	C26	0.7°	90.0°
C29	C30	C31	H31	179.3°	90.0°
H29	C29	C30	C31	179.2°	90.0°
H29	C29	C30	H30	0.8°	90.0°
C30	C31	C26	H31	180.0°	90.0°
H30	C30	C31	C26	179.3°	90.0°
H30	C30	C31	H31	0.7°	90.0°
C13	C32	C33	H32	180.0°	90.0°
C13	C32	C33	C34	0.8°	90.0°
C13	C32	C33	H33	179.2°	90.0°
C32	C33	C34	H33	180.0°	90.0°
C32	C33	C34	C35	1.4°	90.0°
C32	C33	C34	H34	178.6°	90.0°
H32	C32	C33	C34	179.2°	90.0°
H32	C32	C33	H33	0.8°	90.0°
C33	C34	C35	H34	180.0°	90.0°
C33	C34	C35	H35	179.0°	90.0°
H33	C33	C34	C35	178.6°	90.0°
H33	C33	C34	H34	1.4°	90.0°
H34	C34	C35	H35	1.0°	90.0°

Definition date:	2010-12-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3PUP