498

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.40Å	1.40Å	Aromatic
C1	C6	sing	1.40Å	1.40Å	Aromatic
C2	C3	sing	1.40Å	1.40Å
C3	C4	doub	1.40Å	1.40Å
C3	S7	sing	1.74Å	1.74Å
C4	C5	sing	1.40Å	1.40Å
C5	C6	doub	1.41Å	1.41Å
C6	N11	sing	1.35Å	1.35Å
S7	O8	doub	1.50Å	1.50Å
S7	O9	doub	1.47Å	1.47Å
S7	N10	sing	1.58Å	1.58Å
N11	C12	sing	1.33Å	1.33Å
N11	N15	sing	1.24Å	1.24Å
C12	C13	doub	1.33Å	1.33Å	Aromatic
C12	C19	sing	1.40Å	1.40Å
C13	N14	sing	1.34Å	1.34Å	Aromatic
C14	C15	sing	1.34Å	1.34Å
C14	C18	sing	1.33Å	1.33Å	Aromatic
N14	N15	doub	1.24Å	1.24Å
C15	C16	doub	1.33Å	1.33Å	Aromatic
C16	C17	sing	1.34Å	1.34Å
C17	C18	doub	1.34Å	1.34Å
C19	C20	sing	1.34Å	1.34Å
C19	C23	sing	1.34Å	1.34Å
C20	C21	doub	1.33Å	1.33Å
C21	C22	sing	1.34Å	1.34Å
C22	C23	doub	1.33Å	1.33Å
RU1	C14	sing	2.29Å	2.29Å	Aromatic
RU1	C15	sing	2.29Å	2.29Å	Aromatic
RU1	C16	sing	2.29Å	2.29Å	Aromatic
RU1	C17	sing	2.29Å	2.29Å
RU1	C18	sing	2.29Å	2.29Å	Aromatic
RU1	C19	sing	2.29Å	2.29Å
RU1	C20	sing	2.28Å	2.28Å
RU1	C21	sing	2.29Å	2.29Å
RU1	C22	sing	2.29Å	2.29Å
RU1	C23	sing	2.29Å	2.29Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
N10	HN10	sing	1.00Å	1.00Å
N10	HN1A	sing	1.00Å	1.00Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.10Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.9°	120.9°
C1	C2	C3	119.9°	119.9°
C2	C1	H1	119.6°	119.6°
C1	C2	H2	120.0°	120.0°
C1	C6	C5	118.5°	118.5°
C1	C6	N11	118.9°	118.9°
C6	C1	H1	119.6°	119.6°
C2	C3	C4	120.4°	120.4°
C2	C3	S7	117.3°	117.3°
C3	C2	H2	120.1°	120.1°
C4	C3	S7	122.3°	122.3°
C3	C4	C5	119.1°	119.1°
C3	C4	H4	120.5°	120.5°
C3	S7	O8	99.0°	99.0°
C3	S7	O9	112.9°	112.9°
C3	S7	N10	108.6°	108.6°
C4	C5	C6	121.3°	121.3°
C5	C4	H4	120.4°	120.4°
C4	C5	H5	119.4°	119.4°
C5	C6	N11	122.6°	122.6°
C6	C5	H5	119.4°	119.4°
C6	N11	C12	128.0°	128.0°
C6	N11	N15	122.0°	122.0°
O8	S7	O9	114.9°	114.9°
O8	S7	N10	112.2°	112.2°
O9	S7	N10	108.9°	108.9°
S7	N10	HN10	109.5°	109.5°
S7	N10	HN1A	109.5°	109.5°
C12	N11	N15	110.0°	110.0°
N11	C12	C13	104.4°	104.4°
N11	C12	C19	128.1°	128.1°
N11	N15	N14	110.8°	110.8°
C13	C12	C19	127.5°	127.5°
C12	C13	N14	106.4°	106.4°
C12	C13	H13	126.8°	126.8°
C12	C19	C20	123.8°	123.8°
C12	C19	C23	128.5°	128.5°
C12	C19	RU1	119.0°	119.0°
C13	N14	N15	108.4°	108.4°
N14	C13	H13	126.8°	126.8°
C15	C14	C18	107.9°	107.9°
C14	C15	C16	107.8°	107.8°
C15	C14	RU1	73.1°	73.1°
C14	C15	RU1	73.0°	73.0°
C15	C14	H14	121.5°	121.5°
C14	C18	C17	108.2°	108.2°
C18	C14	RU1	73.0°	73.0°
C14	C18	RU1	73.1°	73.1°
C18	C14	H14	121.5°	121.5°
C15	C16	C17	108.5°	108.5°
C16	C15	RU1	73.1°	73.1°
C15	C16	RU1	73.2°	73.2°
C16	C17	C18	107.6°	107.6°
C17	C16	RU1	73.0°	73.0°
C16	C17	RU1	73.1°	73.1°
C18	C17	RU1	73.0°	73.0°
C17	C18	RU1	73.1°	73.1°
C20	C19	C23	107.7°	107.7°
C19	C20	C21	108.4°	108.4°
C20	C19	RU1	72.8°	72.8°
C19	C20	RU1	73.2°	73.2°
C19	C23	C22	108.1°	108.1°
C23	C19	RU1	73.0°	73.0°
C19	C23	RU1	73.0°	73.0°
C20	C21	C22	107.8°	107.8°
C21	C20	RU1	73.2°	73.2°
C20	C21	RU1	72.9°	72.9°
C21	C22	C23	108.1°	108.1°
C22	C21	RU1	73.1°	73.1°
C21	C22	RU1	73.0°	73.0°
C23	C22	RU1	73.0°	73.0°
C22	C23	RU1	73.1°	73.1°
C14	RU1	C15	34.0°	34.0°
C14	RU1	C16	56.1°	56.1°
C14	RU1	C17	56.4°	56.4°
C14	RU1	C18	33.9°	33.9°
C14	RU1	C19	120.6°	120.6°
C14	RU1	C20	134.3°	134.3°
C14	RU1	C21	164.6°	164.6°
C14	RU1	C22	160.1°	160.1°
C14	RU1	C23	131.3°	131.3°
RU1	C14	H14	147.2°	147.2°
C15	RU1	C16	33.8°	33.8°
C15	RU1	C17	56.4°	56.4°
C15	RU1	C18	56.3°	56.3°
C15	RU1	C19	134.0°	134.0°
C15	RU1	C20	122.9°	122.9°
C15	RU1	C21	134.8°	134.8°
C15	RU1	C22	163.5°	163.5°
C15	RU1	C23	162.2°	162.2°
C16	RU1	C17	33.9°	33.9°
C16	RU1	C18	56.2°	56.2°
C16	RU1	C19	164.2°	164.2°
C16	RU1	C20	134.7°	134.7°
C16	RU1	C21	121.8°	121.8°
C16	RU1	C22	132.7°	132.7°
C16	RU1	C23	161.1°	161.1°
C17	RU1	C18	33.9°	33.9°
C17	RU1	C19	160.5°	160.5°
C17	RU1	C20	163.1°	163.1°
C17	RU1	C21	132.2°	132.2°
C17	RU1	C22	118.8°	118.8°
C17	RU1	C23	130.5°	130.5°
C18	RU1	C19	131.5°	131.5°
C18	RU1	C20	162.6°	162.6°
C18	RU1	C21	160.7°	160.7°
C18	RU1	C22	130.3°	130.3°
C18	RU1	C23	118.3°	118.3°
C19	RU1	C20	34.0°	34.0°
C19	RU1	C21	56.4°	56.4°
C19	RU1	C22	56.4°	56.4°
C19	RU1	C23	34.0°	34.0°
C20	RU1	C21	33.9°	33.9°
C20	RU1	C22	56.3°	56.3°
C20	RU1	C23	56.3°	56.3°
C21	RU1	C22	34.0°	34.0°
C21	RU1	C23	56.4°	56.4°
C22	RU1	C23	33.9°	33.9°
HN10	N10	HN1A	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.3°	0.3°
C1	C2	C3	S7	179.4°	179.4°
C2	C1	C6	C5	0.3°	0.3°
C2	C1	C6	N11	178.0°	178.0°
C6	C1	C2	C3	0.0°	0.0°
C1	C6	C5	C4	0.3°	0.3°
C1	C6	C5	N11	178.2°	178.2°
C1	C6	N11	C12	117.7°	117.7°
C1	C6	N11	N15	62.0°	62.0°
C6	C1	C2	H2	180.0°	180.0°
C1	C6	C5	H5	179.7°	179.7°
C2	C3	C4	S7	179.7°	179.7°
C2	C3	C4	C5	0.3°	0.3°
C2	C3	S7	O8	62.9°	62.9°
C2	C3	S7	O9	59.0°	59.0°
C2	C3	S7	N10	179.9°	179.9°
C3	C2	C1	H1	180.0°	180.0°
C2	C3	C4	H4	179.7°	179.7°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.0°	0.0°
C4	C3	S7	O8	117.4°	117.4°
C4	C3	S7	O9	120.7°	120.7°
C4	C3	S7	N10	0.2°	0.2°
C4	C3	C2	H2	179.7°	179.7°
C3	C4	C5	H5	180.0°	180.0°
S7	C3	C4	C5	179.4°	179.4°
C3	S7	O8	O9	120.4°	120.4°
C3	S7	O8	N10	114.4°	114.4°
C3	S7	O9	N10	120.7°	120.7°
S7	C3	C2	H2	0.6°	0.6°
S7	C3	C4	H4	0.6°	0.6°
C3	S7	N10	HN10	180.0°	180.0°
C3	S7	N10	HN1A	60.0°	60.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	N11	177.9°	177.9°
C5	C6	N11	C12	60.5°	60.5°
C5	C6	N11	N15	119.8°	119.8°
C5	C6	C1	H1	179.7°	179.7°
C6	C5	C4	H4	180.0°	180.0°
C6	N11	C12	N15	179.7°	179.7°
C6	N11	C12	C13	179.9°	179.9°
C6	N11	C12	C19	0.3°	0.3°
C6	N11	N15	N14	180.0°	180.0°
N11	C6	C1	H1	2.0°	2.0°
N11	C6	C5	H5	2.0°	2.0°
O8	S7	O9	N10	126.8°	126.8°
O8	S7	N10	HN10	71.6°	71.6°
O8	S7	N10	HN1A	48.4°	48.4°
O9	S7	N10	HN10	56.8°	56.7°
O9	S7	N10	HN1A	176.7°	176.7°
S7	N10	HN10	HN1A	120.0°	120.0°
N11	C12	C13	C19	179.6°	179.6°
N11	C12	C13	N14	0.1°	0.1°
C12	N11	N15	N14	0.3°	0.3°
N11	C12	C19	C20	47.9°	47.9°
N11	C12	C19	C23	133.3°	133.3°
N11	C12	C19	RU1	135.9°	135.9°
N11	C12	C13	H13	179.9°	179.9°
N15	N11	C12	C13	0.2°	0.2°
N15	N11	C12	C19	179.4°	179.4°
N11	N15	N14	C13	0.2°	0.2°
C12	C13	N14	H13	180.0°	180.0°
C12	C13	N14	N15	0.1°	0.1°
C13	C12	C19	C20	131.7°	131.7°
C13	C12	C19	C23	47.1°	47.1°
C13	C12	C19	RU1	43.7°	43.7°
C19	C12	C13	N14	179.5°	179.5°
C12	C19	C20	C23	179.0°	179.0°
C12	C19	C20	RU1	113.8°	113.8°
C12	C19	C23	RU1	113.9°	113.9°
C12	C19	C20	C21	179.1°	179.1°
C12	C19	C23	C22	179.1°	179.1°
C12	C19	RU1	C14	5.5°	5.5°
C12	C19	RU1	C15	34.3°	34.3°
C12	C19	RU1	C16	67.9°	67.9°
C12	C19	RU1	C17	80.6°	80.6°
C12	C19	RU1	C18	45.6°	45.6°
C12	C19	RU1	C21	156.7°	156.7°
C12	C19	RU1	C22	162.3°	162.3°
C19	C12	C13	H13	0.5°	0.5°
C15	C14	C18	RU1	65.2°	65.2°
C15	C14	C18	H14	147.3°	147.3°
C14	C15	C16	RU1	65.2°	65.2°
C14	C15	C16	C17	0.3°	0.3°
C15	C14	C18	C17	0.0°	0.0°
C15	C14	RU1	H14	122.3°	122.3°
C15	C14	RU1	C17	78.3°	78.3°
C15	C14	RU1	C19	124.5°	124.5°
C15	C14	RU1	C20	84.7°	84.7°
C15	C14	RU1	C21	50.3°	50.3°
C15	C14	RU1	C22	160.4°	160.4°
C15	C14	RU1	C23	164.7°	164.7°
C18	C14	C15	C16	0.2°	0.2°
C14	C18	C17	C16	0.2°	0.2°
C14	C18	C17	RU1	65.2°	65.2°
C18	C14	RU1	H14	122.2°	122.2°
C18	C14	RU1	C16	78.3°	78.3°
C18	C14	RU1	C19	120.1°	120.1°
C18	C14	RU1	C20	159.8°	159.8°
C18	C14	RU1	C21	165.7°	165.7°
C18	C14	RU1	C22	45.0°	45.0°
C18	C14	RU1	C23	79.8°	79.8°
N15	N14	C13	H13	180.0°	180.0°
C15	C16	C17	RU1	65.1°	65.1°
C15	C16	C17	C18	0.3°	0.3°
C16	C15	RU1	C18	78.1°	78.1°
C16	C15	RU1	C19	164.3°	164.3°
C16	C15	RU1	C20	122.7°	122.7°
C16	C15	RU1	C21	81.4°	81.4°
C16	C15	RU1	C22	41.1°	41.1°
C16	C15	RU1	C23	155.7°	155.7°
C16	C15	C14	H14	147.2°	147.2°
C16	C17	C18	RU1	65.4°	65.4°
C17	C16	RU1	C14	78.6°	78.6°
C17	C16	RU1	C19	161.8°	161.8°
C17	C16	RU1	C20	160.1°	160.1°
C17	C16	RU1	C21	119.6°	119.6°
C17	C16	RU1	C22	78.7°	78.7°
C17	C16	RU1	C23	41.1°	41.1°
C18	C17	RU1	C15	78.2°	78.2°
C18	C17	RU1	C19	50.2°	50.2°
C18	C17	RU1	C20	171.3°	171.3°
C18	C17	RU1	C21	159.1°	159.1°
C18	C17	RU1	C22	120.3°	120.3°
C18	C17	RU1	C23	81.2°	81.2°
C17	C18	C14	H14	147.3°	147.3°
C20	C19	C23	RU1	65.1°	65.1°
C19	C20	C21	RU1	65.3°	65.3°
C19	C20	C21	C22	0.0°	0.0°
C20	C19	C23	C22	0.1°	0.1°
C20	C19	RU1	C14	125.1°	125.1°
C20	C19	RU1	C15	85.3°	85.3°
C20	C19	RU1	C16	51.8°	51.8°
C20	C19	RU1	C17	159.8°	159.8°
C20	C19	RU1	C18	165.3°	165.3°
C20	C19	RU1	C22	78.1°	78.1°
C23	C19	C20	C21	0.1°	0.1°
C19	C23	C22	C21	0.1°	0.1°
C19	C23	C22	RU1	65.2°	65.2°
C23	C19	RU1	C14	119.6°	119.6°
C23	C19	RU1	C15	159.4°	159.4°
C23	C19	RU1	C16	167.0°	167.0°
C23	C19	RU1	C17	44.5°	44.5°
C23	C19	RU1	C18	79.5°	79.5°
C23	C19	RU1	C21	78.2°	78.2°
C20	C21	C22	RU1	65.1°	65.1°
C20	C21	C22	C23	0.1°	0.1°
C21	C20	RU1	C14	164.4°	164.4°
C21	C20	RU1	C15	122.9°	122.9°
C21	C20	RU1	C16	81.7°	81.7°
C21	C20	RU1	C17	40.9°	40.9°
C21	C20	RU1	C18	155.4°	155.4°
C21	C20	RU1	C23	78.4°	78.4°
C21	C22	C23	RU1	65.1°	65.1°
C22	C21	RU1	C14	161.9°	161.9°
C22	C21	RU1	C15	160.8°	160.8°
C22	C21	RU1	C16	120.5°	120.5°
C22	C21	RU1	C17	79.6°	79.6°
C22	C21	RU1	C18	42.6°	42.6°
C22	C21	RU1	C19	78.2°	78.2°
C23	C22	RU1	C14	50.3°	50.3°
C23	C22	RU1	C15	170.9°	170.9°
C23	C22	RU1	C16	159.3°	159.3°
C23	C22	RU1	C17	120.6°	120.6°
C23	C22	RU1	C18	81.4°	81.4°
C23	C22	RU1	C20	78.4°	78.4°
C14	RU1	C16	C19	83.2°	83.2°
C14	RU1	C16	C20	121.4°	121.4°
C14	RU1	C16	C21	161.8°	161.8°
C14	RU1	C16	C22	157.3°	157.3°
C14	RU1	C16	C23	119.7°	119.7°
C14	RU1	C17	C19	87.3°	87.3°
C14	RU1	C17	C20	134.2°	134.2°
C14	RU1	C17	C21	163.7°	163.7°
C14	RU1	C17	C22	157.4°	157.4°
C14	RU1	C17	C23	118.3°	118.3°
C14	RU1	C19	C21	162.2°	162.2°
C14	RU1	C19	C22	156.8°	156.8°
C14	RU1	C20	C22	158.2°	158.2°
C14	RU1	C20	C23	117.2°	117.2°
C14	RU1	C21	C23	124.8°	124.8°
C15	RU1	C17	C19	128.4°	128.4°
C15	RU1	C17	C20	93.2°	93.2°
C15	RU1	C17	C21	122.7°	122.7°
C15	RU1	C17	C22	161.5°	161.5°
C15	RU1	C17	C23	159.4°	159.4°
C15	RU1	C18	C19	121.6°	121.6°
C15	RU1	C18	C20	93.2°	93.2°
C15	RU1	C18	C21	131.3°	131.3°
C15	RU1	C18	C22	161.0°	161.0°
C15	RU1	C18	C23	160.2°	160.2°
C15	RU1	C19	C21	122.4°	122.4°
C15	RU1	C19	C22	163.4°	163.4°
C15	RU1	C20	C22	160.3°	160.3°
C15	RU1	C20	C23	158.7°	158.7°
C15	RU1	C21	C23	162.1°	162.1°
C16	RU1	C18	C19	162.5°	162.5°
C16	RU1	C18	C20	134.0°	134.0°
C16	RU1	C18	C21	90.4°	90.4°
C16	RU1	C18	C22	120.2°	120.2°
C16	RU1	C18	C23	158.9°	158.9°
C16	RU1	C19	C21	88.8°	88.8°
C16	RU1	C19	C22	129.8°	129.8°
C16	RU1	C20	C22	119.1°	119.1°
C16	RU1	C20	C23	160.1°	160.1°
C16	RU1	C21	C23	157.6°	157.6°
C16	RU1	C14	H14	159.5°	159.5°
C17	RU1	C19	C21	122.8°	122.8°
C17	RU1	C19	C22	81.7°	81.7°
C17	RU1	C20	C22	78.3°	78.3°
C17	RU1	C20	C23	119.3°	119.3°
C17	RU1	C21	C23	116.7°	116.7°
C17	RU1	C14	H14	159.4°	159.4°
C18	RU1	C19	C21	157.7°	157.7°
C18	RU1	C19	C22	116.6°	116.6°
C18	RU1	C20	C22	118.1°	118.1°
C18	RU1	C20	C23	77.1°	77.1°
C18	RU1	C21	C23	79.7°	79.7°
C19	RU1	C14	H14	2.2°	2.2°
C20	RU1	C14	H14	37.6°	37.6°
C21	RU1	C14	H14	72.0°	72.0°
C22	RU1	C14	H14	77.3°	77.3°
C23	RU1	C14	H14	42.5°	42.5°
H1	C1	C2	H2	0.0°	0.0°
H4	C4	C5	H5	0.0°	0.0°

Definition date:	2010-11-01
Last modified:	2011-09-16
Release status:	REL
Processing site:	PDBJ
Derived from:	3P3J