0H2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C39	C40	doub	1.40Å	1.40Å	Aromatic
C39	C38	sing	1.39Å	1.39Å	Aromatic
C40	N49	sing	1.35Å	1.35Å	Aromatic
C3	S2	sing	1.67Å	1.67Å
C3	C4	sing	1.53Å	1.53Å
C38	C37	doub	1.40Å	1.40Å	Aromatic
S2	C7	sing	1.67Å	1.67Å
S2	RU1	sing	2.35Å	2.35Å
C4	S5	sing	1.77Å	1.77Å
C7	C8	sing	1.53Å	1.53Å
N49	C35	doub	1.36Å	1.36Å	Aromatic
N49	RU1	sing	2.19Å	2.19Å
C37	C35	sing	1.40Å	1.40Å	Aromatic
S44	C24	doub	1.58Å	1.58Å
C24	N23	doub	1.37Å	1.37Å
C35	C34	sing	1.51Å	1.51Å
N23	RU1	sing	2.15Å	2.15Å
RU1	S5	sing	2.42Å	2.42Å
RU1	S9	sing	2.43Å	2.43Å
RU1	C32	sing	2.27Å	2.27Å
S5	C6	sing	1.77Å	1.77Å
C8	S9	sing	1.76Å	1.76Å
C34	C32	doub	1.40Å	1.40Å	Aromatic
C34	C25	sing	1.40Å	1.40Å	Aromatic
S9	C10	sing	1.77Å	1.77Å
C10	C6	sing	1.53Å	1.53Å
C32	C30	sing	1.38Å	1.38Å	Aromatic
C25	C26	doub	1.40Å	1.40Å	Aromatic
C30	C29	doub	1.38Å	1.38Å	Aromatic
C26	C29	sing	1.38Å	1.38Å	Aromatic
C26	C45	sing	1.39Å	1.39Å
C29	C27	sing	1.37Å	1.37Å
O47	C45	doub	1.28Å	1.28Å
C45	N46	sing	1.36Å	1.36Å
C27	N46	sing	1.35Å	1.35Å
C27	O28	doub	1.47Å	1.47Å
N46	H1	sing	1.00Å	1.00Å
C30	H2	sing	1.08Å	1.08Å
C25	H3	sing	1.08Å	1.08Å
C40	H4	sing	1.08Å	1.08Å
C39	H5	sing	1.08Å	1.08Å
C38	H6	sing	1.08Å	1.08Å
C37	H7	sing	1.08Å	1.08Å
C7	H12	sing	1.10Å	1.10Å
C7	H13	sing	1.10Å	1.10Å
C8	H14	sing	1.10Å	1.10Å
C8	H15	sing	1.10Å	1.10Å
C10	H16	sing	1.10Å	1.10Å
C10	H17	sing	1.10Å	1.10Å
C6	H18	sing	1.10Å	1.10Å
C6	H19	sing	1.10Å	1.10Å
C4	H20	sing	1.10Å	1.10Å
C4	H21	sing	1.10Å	1.10Å
C3	H22	sing	1.10Å	1.10Å
C3	H23	sing	1.10Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C40	C39	C38	119.4°	119.4°
C39	C40	N49	119.9°	119.9°
C39	C40	H4	120.0°	120.0°
C40	C39	H5	120.3°	120.3°
C39	C38	C37	119.3°	119.3°
C38	C39	H5	120.3°	120.3°
C39	C38	H6	120.3°	120.3°
C40	N49	C35	122.3°	122.3°
C40	N49	RU1	124.3°	124.3°
N49	C40	H4	120.1°	120.1°
S2	C3	C4	113.1°	113.1°
C3	S2	C7	109.3°	109.3°
C3	S2	RU1	94.8°	94.8°
S2	C3	H22	108.5°	108.5°
S2	C3	H23	108.5°	108.5°
C3	C4	S5	110.1°	110.1°
C3	C4	H20	109.3°	109.3°
C3	C4	H21	109.3°	109.3°
C4	C3	H22	108.6°	108.6°
C4	C3	H23	108.6°	108.6°
C38	C37	C35	119.7°	119.7°
C37	C38	H6	120.4°	120.4°
C38	C37	H7	120.2°	120.2°
C7	S2	RU1	100.8°	100.8°
S2	C7	C8	113.0°	113.0°
S2	C7	H12	108.6°	108.6°
S2	C7	H13	108.6°	108.6°
S2	RU1	N49	97.1°	97.1°
S2	RU1	N23	87.4°	87.4°
S2	RU1	S5	88.6°	88.6°
S2	RU1	S9	87.9°	87.9°
S2	RU1	C32	171.9°	171.9°
C4	S5	RU1	97.9°	97.9°
C4	S5	C6	103.5°	103.5°
S5	C4	H20	109.3°	109.3°
S5	C4	H21	109.3°	109.3°
C7	C8	S9	109.6°	109.6°
C8	C7	H12	108.6°	108.6°
C8	C7	H13	108.6°	108.6°
C7	C8	H14	109.4°	109.5°
C7	C8	H15	109.4°	109.4°
C35	N49	RU1	113.3°	113.3°
N49	C35	C37	119.3°	119.3°
N49	C35	C34	119.4°	119.4°
N49	RU1	N23	91.8°	91.8°
N49	RU1	S5	87.9°	87.9°
N49	RU1	S9	174.1°	174.1°
N49	RU1	C32	79.4°	79.4°
C37	C35	C34	121.3°	121.3°
C35	C37	H7	120.2°	120.2°
S44	C24	N23	177.6°	177.6°
C24	N23	RU1	160.8°	160.8°
C35	C34	C32	118.6°	118.6°
C35	C34	C25	122.6°	122.6°
N23	RU1	S5	175.9°	175.9°
N23	RU1	S9	91.5°	91.5°
N23	RU1	C32	100.0°	100.0°
S5	RU1	S9	89.1°	89.1°
S5	RU1	C32	84.0°	84.0°
RU1	S5	C6	97.2°	97.2°
S9	RU1	C32	95.3°	95.3°
RU1	S9	C8	94.4°	94.4°
RU1	S9	C10	99.9°	99.9°
RU1	C32	C34	109.3°	109.3°
RU1	C32	C30	126.3°	126.3°
S5	C6	C10	115.0°	115.0°
S5	C6	H18	108.1°	108.1°
S5	C6	H19	108.1°	108.1°
C8	S9	C10	104.6°	104.6°
S9	C8	H14	109.5°	109.4°
S9	C8	H15	109.4°	109.4°
C32	C34	C25	118.8°	118.8°
C34	C32	C30	124.3°	124.3°
C34	C25	C26	117.2°	117.2°
C34	C25	H3	121.4°	121.4°
S9	C10	C6	113.3°	113.3°
S9	C10	H16	108.5°	108.5°
S9	C10	H17	108.5°	108.5°
C6	C10	H16	108.5°	108.5°
C6	C10	H17	108.5°	108.5°
C10	C6	H18	108.1°	108.1°
C10	C6	H19	108.1°	108.1°
C32	C30	C29	115.3°	115.3°
C32	C30	H2	122.4°	122.4°
C25	C26	C29	121.8°	121.8°
C25	C26	C45	134.4°	134.4°
C26	C25	H3	121.4°	121.4°
C30	C29	C26	122.7°	122.7°
C30	C29	C27	131.5°	131.5°
C29	C30	H2	122.4°	122.4°
C29	C26	C45	103.8°	103.8°
C26	C29	C27	105.8°	105.8°
C26	C45	O47	122.2°	122.2°
C26	C45	N46	114.8°	114.8°
C29	C27	N46	114.7°	114.7°
C29	C27	O28	119.7°	119.7°
O47	C45	N46	123.0°	123.0°
C45	N46	C27	100.9°	100.9°
C45	N46	H1	129.6°	129.6°
N46	C27	O28	125.7°	125.7°
C27	N46	H1	129.5°	129.5°
H12	C7	H13	109.5°	109.5°
H14	C8	H15	109.5°	109.5°
H16	C10	H17	109.4°	109.4°
H18	C6	H19	109.5°	109.5°
H20	C4	H21	109.5°	109.5°
H22	C3	H23	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C40	C39	C38	H5	180.0°	180.0°
C39	C40	N49	H4	180.0°	180.0°
C40	C39	C38	C37	0.1°	0.1°
C39	C40	N49	C35	0.9°	0.9°
C39	C40	N49	RU1	178.3°	178.3°
C40	C39	C38	H6	179.8°	179.8°
C38	C39	C40	N49	0.5°	0.5°
C39	C38	C37	H6	180.0°	180.0°
C39	C38	C37	C35	0.4°	0.4°
C38	C39	C40	H4	179.5°	179.5°
C39	C38	C37	H7	179.5°	179.5°
C40	N49	RU1	S2	7.4°	7.4°
C40	N49	C35	RU1	177.7°	177.7°
C40	N49	C35	C37	0.6°	0.6°
C40	N49	C35	C34	179.4°	179.4°
C40	N49	RU1	N23	80.2°	80.2°
C40	N49	RU1	S5	95.7°	95.7°
C40	N49	RU1	S9	155.5°	155.5°
C40	N49	RU1	C32	180.0°	180.0°
N49	C40	C39	H5	179.5°	179.5°
S2	C3	C4	H22	120.5°	120.5°
S2	C3	C4	H23	120.5°	120.5°
C3	S2	C7	RU1	99.0°	99.0°
S2	C3	C4	S5	69.1°	69.1°
C3	S2	C7	C8	138.8°	138.8°
C3	S2	RU1	N49	61.2°	61.2°
C3	S2	RU1	N23	152.8°	152.8°
C3	S2	RU1	S5	26.5°	26.5°
C3	S2	RU1	S9	115.6°	115.6°
C3	S2	RU1	C32	2.4°	2.4°
C3	S2	C7	H12	100.7°	100.7°
C3	S2	C7	H13	18.3°	18.3°
S2	C3	C4	H20	51.0°	51.0°
S2	C3	C4	H21	170.9°	170.8°
S2	C3	H22	H23	118.3°	118.3°
C4	C3	S2	C7	44.3°	44.3°
C4	C3	S2	RU1	58.9°	58.9°
C3	C4	S5	H20	120.1°	120.1°
C3	C4	S5	H21	120.1°	120.1°
C3	C4	S5	RU1	33.8°	33.8°
C3	C4	S5	C6	133.2°	133.2°
C3	C4	H20	H21	119.8°	119.7°
C4	C3	H22	H23	118.4°	118.4°
C38	C37	C35	N49	0.1°	0.1°
C38	C37	C35	H7	180.0°	180.0°
C38	C37	C35	C34	179.9°	179.9°
C37	C38	C39	H5	179.9°	179.9°
S2	C7	C8	H12	120.5°	120.5°
S2	C7	C8	H13	120.5°	120.5°
C7	S2	RU1	N49	172.0°	172.0°
C7	S2	RU1	N23	96.5°	96.5°
C7	S2	RU1	S5	84.2°	84.2°
C7	S2	RU1	S9	4.9°	4.9°
C7	S2	RU1	C32	108.3°	108.3°
S2	C7	C8	S9	68.8°	68.8°
S2	C7	H12	H13	118.4°	118.4°
S2	C7	C8	H14	51.2°	51.2°
S2	C7	C8	H15	171.2°	171.2°
C7	S2	C3	H22	76.2°	76.2°
C7	S2	C3	H23	164.9°	164.9°
S2	RU1	S5	C4	1.3°	1.3°
RU1	S2	C7	C8	39.8°	39.8°
S2	RU1	N49	C35	170.2°	170.2°
S2	RU1	N49	N23	87.6°	87.6°
S2	RU1	N49	S5	88.4°	88.4°
S2	RU1	N49	S9	148.1°	148.1°
S2	RU1	N49	C32	172.6°	172.6°
S2	RU1	N23	C24	50.7°	50.7°
S2	RU1	N23	S5	10.3°	10.3°
S2	RU1	N23	S9	87.8°	87.8°
S2	RU1	N23	C32	176.6°	176.6°
S2	RU1	S5	S9	87.9°	87.9°
S2	RU1	S5	C32	176.7°	176.7°
S2	RU1	S9	C32	172.5°	172.5°
S2	RU1	S5	C6	106.1°	106.1°
S2	RU1	S9	C8	23.0°	23.0°
S2	RU1	C32	C34	62.1°	62.1°
S2	RU1	S9	C10	82.7°	82.7°
S2	RU1	C32	C30	114.0°	114.0°
RU1	S2	C7	H12	160.3°	160.3°
RU1	S2	C7	H13	80.7°	80.7°
RU1	S2	C3	H22	179.4°	179.4°
RU1	S2	C3	H23	61.7°	61.7°
C4	S5	RU1	N49	98.5°	98.5°
C4	S5	RU1	N23	11.6°	11.6°
C4	S5	RU1	C6	104.7°	104.7°
C4	S5	RU1	S9	86.6°	86.6°
C4	S5	RU1	C32	178.0°	178.0°
C4	S5	C6	C10	52.9°	52.9°
C4	S5	C6	H18	67.9°	67.9°
C4	S5	C6	H19	173.7°	173.7°
S5	C4	H20	H21	119.7°	119.8°
S5	C4	C3	H22	170.4°	170.4°
S5	C4	C3	H23	51.5°	51.5°
C7	C8	S9	RU1	52.8°	52.8°
C7	C8	S9	H14	120.0°	120.1°
C7	C8	S9	H15	120.0°	120.0°
C7	C8	S9	C10	48.7°	48.7°
C8	C7	H12	H13	118.4°	118.4°
C7	C8	H14	H15	119.9°	119.9°
N49	C35	C37	C34	180.0°	180.0°
C35	N49	RU1	N23	102.2°	102.2°
C35	N49	RU1	S5	81.8°	81.8°
C35	N49	RU1	S9	22.1°	22.1°
C35	N49	RU1	C32	2.4°	2.4°
N49	C35	C34	C32	0.7°	0.7°
N49	C35	C34	C25	179.7°	179.7°
C35	N49	C40	H4	179.1°	179.1°
N49	C35	C37	H7	179.9°	179.9°
RU1	N49	C35	C37	178.2°	178.2°
N49	RU1	N23	C24	147.8°	147.8°
RU1	N49	C35	C34	1.8°	1.8°
N49	RU1	N23	S5	86.7°	86.7°
N49	RU1	N23	S9	175.1°	175.1°
N49	RU1	N23	C32	79.5°	79.5°
N49	RU1	S5	S9	174.9°	174.9°
N49	RU1	S5	C32	79.5°	79.5°
N49	RU1	S9	C32	24.2°	24.2°
N49	RU1	S5	C6	156.8°	156.8°
N49	RU1	S9	C8	171.4°	171.4°
N49	RU1	C32	C34	2.7°	2.7°
N49	RU1	S9	C10	65.7°	65.7°
N49	RU1	C32	C30	178.8°	178.8°
RU1	N49	C40	H4	1.7°	1.7°
C37	C35	C34	C32	179.2°	179.2°
C37	C35	C34	C25	0.3°	0.3°
C35	C37	C38	H6	179.5°	179.5°
S44	C24	N23	RU1	34.1°	34.1°
C24	N23	RU1	S5	61.0°	61.0°
C24	N23	RU1	S9	37.1°	37.1°
C24	N23	RU1	C32	132.7°	132.7°
C35	C34	C32	RU1	2.7°	2.7°
C35	C34	C32	C25	179.0°	179.0°
C35	C34	C32	C30	178.8°	178.8°
C35	C34	C25	C26	179.9°	179.9°
C35	C34	C25	H3	0.1°	0.1°
C34	C35	C37	H7	0.1°	0.1°
N23	RU1	S5	S9	98.2°	98.2°
N23	RU1	S5	C32	166.4°	166.4°
N23	RU1	S9	C32	100.1°	100.1°
N23	RU1	S5	C6	116.4°	116.4°
N23	RU1	S9	C8	64.3°	64.3°
N23	RU1	C32	C34	92.7°	92.7°
N23	RU1	S9	C10	170.0°	170.0°
N23	RU1	C32	C30	91.2°	91.2°
S5	RU1	S9	C32	83.9°	83.9°
S5	RU1	S9	C8	111.7°	111.7°
S5	RU1	C32	C34	86.3°	86.3°
S5	RU1	S9	C10	6.0°	6.0°
RU1	S5	C6	C10	47.0°	47.0°
S5	RU1	C32	C30	89.7°	89.7°
RU1	S5	C6	H18	167.8°	167.8°
RU1	S5	C6	H19	73.8°	73.8°
RU1	S5	C4	H20	86.3°	86.3°
RU1	S5	C4	H21	153.9°	153.9°
S9	RU1	S5	C6	18.1°	18.1°
RU1	S9	C8	C10	101.5°	101.5°
S9	RU1	C32	C34	174.9°	174.9°
RU1	S9	C10	C6	35.4°	35.4°
S9	RU1	C32	C30	1.2°	1.2°
RU1	S9	C8	H14	67.2°	67.3°
RU1	S9	C8	H15	172.8°	172.8°
RU1	S9	C10	H16	156.0°	156.0°
RU1	S9	C10	H17	85.2°	85.2°
C32	RU1	S5	C6	77.2°	77.2°
C32	RU1	S9	C8	164.5°	164.5°
RU1	C32	C34	C30	176.2°	176.2°
RU1	C32	C34	C25	178.4°	178.4°
C32	RU1	S9	C10	89.9°	89.9°
RU1	C32	C30	C29	177.8°	177.8°
RU1	C32	C30	H2	2.2°	2.2°
S5	C6	C10	S9	60.8°	60.8°
S5	C6	C10	H18	120.8°	120.8°
S5	C6	C10	H19	120.8°	120.8°
S5	C6	C10	H16	178.6°	178.6°
S5	C6	C10	H17	59.8°	59.8°
S5	C6	H18	H19	117.5°	117.5°
C6	S5	C4	H20	13.1°	13.1°
C6	S5	C4	H21	106.7°	106.8°
C8	S9	C10	C6	132.7°	132.7°
S9	C8	C7	H12	170.7°	170.7°
S9	C8	C7	H13	51.7°	51.7°
S9	C8	H14	H15	119.9°	119.9°
C8	S9	C10	H16	106.7°	106.7°
C8	S9	C10	H17	12.1°	12.1°
C32	C34	C25	C26	1.0°	1.0°
C34	C32	C30	C29	2.3°	2.3°
C34	C32	C30	H2	177.7°	177.7°
C32	C34	C25	H3	179.0°	179.0°
C25	C34	C32	C30	2.2°	2.2°
C34	C25	C26	H3	180.0°	180.0°
C34	C25	C26	C29	0.2°	0.2°
C34	C25	C26	C45	179.4°	179.4°
S9	C10	C6	H16	120.6°	120.6°
S9	C10	C6	H17	120.6°	120.6°
C10	S9	C8	H14	168.7°	168.8°
C10	S9	C8	H15	71.3°	71.3°
S9	C10	H16	H17	118.3°	118.3°
S9	C10	C6	H18	178.4°	178.4°
S9	C10	C6	H19	60.0°	60.0°
C6	C10	H16	H17	118.3°	118.3°
C10	C6	H18	H19	117.5°	117.5°
C32	C30	C29	H2	180.0°	180.0°
C32	C30	C29	C26	1.4°	1.4°
C32	C30	C29	C27	179.0°	179.0°
C25	C26	C29	C30	0.4°	0.4°
C25	C26	C29	C45	179.7°	179.7°
C25	C26	C29	C27	179.9°	179.9°
C25	C26	C45	O47	0.6°	0.6°
C25	C26	C45	N46	180.0°	180.0°
C30	C29	C26	C27	179.7°	179.7°
C30	C29	C26	C45	179.3°	179.3°
C30	C29	C27	N46	179.2°	179.2°
C30	C29	C27	O28	0.3°	0.3°
C29	C26	C45	O47	179.8°	179.8°
C29	C26	C45	N46	0.4°	0.4°
C26	C29	C27	N46	0.4°	0.4°
C26	C29	C27	O28	179.9°	179.9°
C26	C29	C30	H2	178.6°	178.6°
C29	C26	C25	H3	179.8°	179.8°
C45	C26	C29	C27	0.4°	0.4°
C26	C45	O47	N46	179.4°	179.4°
C26	C45	N46	C27	0.1°	0.1°
C26	C45	N46	H1	179.9°	179.9°
C45	C26	C25	H3	0.6°	0.6°
C29	C27	N46	C45	0.2°	0.2°
C29	C27	N46	O28	179.5°	179.5°
C29	C27	N46	H1	179.8°	179.8°
C27	C29	C30	H2	1.0°	1.0°
O47	C45	N46	C27	179.5°	179.5°
O47	C45	N46	H1	0.5°	0.5°
C45	N46	C27	H1	180.0°	180.0°
C45	N46	C27	O28	179.6°	179.6°
O28	C27	N46	H1	0.3°	0.3°
H4	C40	C39	H5	0.5°	0.5°
H5	C39	C38	H6	0.1°	0.1°
H6	C38	C37	H7	0.5°	0.5°
H12	C7	C8	H14	69.3°	69.3°
H12	C7	C8	H15	50.6°	50.6°
H13	C7	C8	H14	171.7°	171.7°
H13	C7	C8	H15	68.3°	68.3°
H16	C10	C6	H18	57.8°	57.8°
H16	C10	C6	H19	60.6°	60.6°
H17	C10	C6	H18	61.0°	61.0°
H17	C10	C6	H19	179.4°	179.4°
H20	C4	C3	H22	69.5°	69.5°
H20	C4	C3	H23	171.5°	171.5°
H21	C4	C3	H22	50.3°	50.3°
H21	C4	C3	H23	68.6°	68.6°

Definition date:	2012-01-17
Last modified:	2012-03-09
Release status:	REL
Processing site:	RCSB
Derived from:	4DAW