614

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	N1	doub	1.31Å	1.30Å
N1	N2	sing	1.40Å	1.40Å
C4	N2	sing	1.35Å	1.36Å
N2	C16	sing	1.46Å	1.47Å
N8	C3	sing	1.39Å	1.40Å
C6	C3	sing	1.47Å	1.47Å
C5	C4	sing	1.47Å	1.47Å
C4	O18	doub	1.22Å	1.22Å
C6	C5	doub	1.41Å	1.42Å	Aromatic
C17	C5	sing	1.39Å	1.41Å	Aromatic
C15	C6	sing	1.40Å	1.40Å	Aromatic
N8	C7	sing	1.39Å	1.41Å
C7	N9	sing	1.36Å	1.31Å	Aromatic
C7	C10	doub	1.36Å	1.41Å	Aromatic
N8	HN8	sing	0.97Å	1.00Å
N9	N11	sing	1.40Å	1.39Å	Aromatic
C10	C12	sing	1.40Å	1.36Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
N11	C12	doub	1.31Å	1.35Å	Aromatic
C12	C32	sing	1.51Å	1.51Å
C20	N13	sing	1.47Å	1.48Å
C23	N13	sing	1.47Å	1.48Å
N13	C22	sing	1.47Å	1.48Å
C24	N14	sing	1.47Å	1.47Å
N14	C29	sing	1.47Å	1.47Å
N14	C25	sing	1.47Å	1.47Å
C26	C15	doub	1.38Å	1.38Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C28	C16	sing	1.53Å	1.54Å
C16	C27	sing	1.53Å	1.54Å
C16	H16	sing	1.09Å	1.10Å
C19	C17	doub	1.38Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C26	C19	sing	1.39Å	1.39Å	Aromatic
C20	C19	sing	1.51Å	1.51Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C31	O21	sing	1.43Å	1.43Å
O21	C30	sing	1.43Å	1.43Å
C25	C22	sing	1.53Å	1.54Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C24	C23	sing	1.53Å	1.54Å
C23	H23	sing	1.09Å	1.10Å
C23	H23A	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
C26	H26	sing	1.08Å	1.08Å
C27	C30	sing	1.53Å	1.54Å
C27	H27	sing	1.09Å	1.10Å
C27	H27A	sing	1.09Å	1.10Å
C28	C31	sing	1.53Å	1.53Å
C28	H28	sing	1.09Å	1.10Å
C28	H28A	sing	1.09Å	1.10Å
C29	H29	sing	1.09Å	1.10Å
C29	H29A	sing	1.09Å	1.10Å
C29	H29B	sing	1.09Å	1.10Å
C30	H30	sing	1.09Å	1.10Å
C30	H30A	sing	1.09Å	1.10Å
C31	H31	sing	1.09Å	1.10Å
C31	H31A	sing	1.09Å	1.10Å
C32	H32	sing	1.09Å	1.10Å
C32	H32A	sing	1.09Å	1.10Å
C32	H32B	sing	1.09Å	1.10Å
N9	HN9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	N1	N2	123.6°	122.6°
N1	C3	N8	121.2°	120.1°
N1	C3	C6	119.3°	119.8°
N1	N2	C4	121.3°	121.8°
N1	N2	C16	119.2°	119.1°
C4	N2	C16	119.5°	119.1°
N2	C4	C5	119.0°	118.9°
N2	C4	O18	120.5°	120.6°
N2	C16	C28	108.4°	109.6°
N2	C16	C27	111.7°	109.5°
N2	C16	H16	108.9°	109.5°
N8	C3	C6	119.5°	120.1°
C3	N8	C7	125.5°	120.0°
C3	N8	HN8	117.3°	119.9°
C3	C6	C5	118.8°	118.6°
C3	C6	C15	121.7°	121.8°
C5	C4	O18	120.5°	120.5°
C4	C5	C6	118.1°	118.3°
C4	C5	C17	122.4°	121.9°
C6	C5	C17	119.5°	119.8°
C5	C6	C15	119.5°	119.6°
C5	C17	C19	119.7°	119.5°
C5	C17	H17	120.2°	120.2°
C6	C15	C26	119.8°	119.6°
C6	C15	H15	120.2°	120.2°
N8	C7	N9	123.5°	126.3°
N8	C7	C10	129.0°	126.3°
C7	N8	HN8	117.3°	120.0°
N9	C7	C10	107.5°	107.5°
C7	N9	N11	108.9°	107.8°
C7	N9	HN9	125.6°	126.1°
C7	C10	C12	107.9°	107.9°
C7	C10	H10	126.1°	126.1°
N9	N11	C12	108.0°	108.4°
N11	N9	HN9	125.6°	126.1°
C12	C10	H10	126.0°	126.0°
C10	C12	N11	107.7°	108.4°
C10	C12	C32	127.4°	125.8°
N11	C12	C32	124.9°	125.8°
C12	C32	H32	109.5°	109.4°
C12	C32	H32A	109.5°	109.4°
C12	C32	H32B	109.4°	109.5°
C20	N13	C23	113.5°	111.0°
C20	N13	C22	114.3°	111.0°
N13	C20	C19	112.0°	109.5°
N13	C20	H20	108.6°	109.5°
N13	C20	H20A	108.6°	109.5°
C23	N13	C22	114.8°	110.8°
N13	C23	C24	111.9°	109.4°
N13	C23	H23	108.7°	109.5°
N13	C23	H23A	108.7°	109.5°
N13	C22	C25	112.8°	109.4°
N13	C22	H22	108.4°	109.5°
N13	C22	H22A	108.4°	109.5°
C24	N14	C29	110.6°	111.0°
C24	N14	C25	111.2°	110.9°
N14	C24	C23	110.0°	109.4°
N14	C24	H24	109.3°	109.5°
N14	C24	H24A	109.3°	109.5°
C29	N14	C25	109.9°	111.0°
N14	C29	H29	109.5°	109.5°
N14	C29	H29A	109.4°	109.5°
N14	C29	H29B	109.5°	109.5°
N14	C25	C22	110.1°	109.4°
N14	C25	H25	109.3°	109.5°
N14	C25	H25A	109.2°	109.5°
C26	C15	H15	120.1°	120.2°
C15	C26	C19	121.1°	120.7°
C15	C26	H26	119.4°	119.6°
C28	C16	C27	110.2°	109.0°
C28	C16	H16	110.5°	109.7°
C16	C28	C31	109.7°	109.1°
C16	C28	H28	109.4°	109.5°
C16	C28	H28A	109.4°	109.5°
C27	C16	H16	107.1°	109.5°
C16	C27	C30	110.0°	109.2°
C16	C27	H27	109.3°	109.5°
C16	C27	H27A	109.3°	109.5°
C19	C17	H17	120.2°	120.3°
C17	C19	C26	120.4°	120.7°
C17	C19	C20	120.9°	119.6°
C26	C19	C20	118.6°	119.7°
C19	C26	H26	119.5°	119.7°
C19	C20	H20	108.6°	109.5°
C19	C20	H20A	108.6°	109.4°
H20	C20	H20A	110.3°	109.5°
C31	O21	C30	115.2°	114.1°
O21	C31	C28	109.4°	109.4°
O21	C31	H31	109.5°	109.5°
O21	C31	H31A	109.5°	109.5°
O21	C30	C27	110.3°	109.4°
O21	C30	H30	109.2°	109.5°
O21	C30	H30A	109.2°	109.5°
C25	C22	H22	108.4°	109.5°
C25	C22	H22A	108.4°	109.5°
C22	C25	H25	109.3°	109.5°
C22	C25	H25A	109.2°	109.5°
H22	C22	H22A	110.6°	109.5°
C24	C23	H23	108.7°	109.5°
C24	C23	H23A	108.7°	109.5°
C23	C24	H24	109.3°	109.5°
C23	C24	H24A	109.3°	109.5°
H23	C23	H23A	110.3°	109.5°
H24	C24	H24A	109.6°	109.5°
H25	C25	H25A	109.7°	109.5°
C30	C27	H27	109.3°	109.5°
C30	C27	H27A	109.3°	109.5°
C27	C30	H30	109.2°	109.5°
C27	C30	H30A	109.2°	109.5°
H27	C27	H27A	109.7°	109.5°
C31	C28	H28	109.4°	109.5°
C31	C28	H28A	109.4°	109.5°
C28	C31	H31	109.5°	109.5°
C28	C31	H31A	109.5°	109.4°
H28	C28	H28A	109.6°	109.6°
H29	C29	H29A	109.5°	109.5°
H29	C29	H29B	109.5°	109.5°
H29A	C29	H29B	109.5°	109.4°
H30	C30	H30A	109.7°	109.4°
H31	C31	H31A	109.4°	109.5°
H32	C32	H32A	109.5°	109.5°
H32	C32	H32B	109.5°	109.5°
H32A	C32	H32B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	N1	N2	C4	0.6°	0.0°
C3	N1	N2	C16	179.7°	180.0°
N1	C3	N8	C6	179.5°	180.0°
N1	C3	C6	C5	1.3°	0.0°
N1	C3	C6	C15	178.4°	180.0°
N1	C3	N8	C7	0.7°	0.0°
N1	C3	N8	HN8	179.3°	180.0°
N1	N2	C4	C16	179.7°	180.0°
N2	N1	C3	N8	179.7°	180.0°
N2	N1	C3	C6	0.8°	0.0°
N1	N2	C4	C5	1.3°	0.1°
N1	N2	C4	O18	180.0°	180.0°
N1	N2	C16	C28	88.8°	59.5°
N1	N2	C16	C27	32.9°	60.0°
N1	N2	C16	H16	150.9°	179.9°
N2	C4	C5	O18	178.7°	179.9°
N2	C4	C5	C6	0.7°	0.1°
N2	C4	C5	C17	178.2°	180.0°
C4	N2	C16	C28	91.4°	120.4°
C4	N2	C16	C27	146.9°	120.0°
C4	N2	C16	H16	28.8°	0.1°
C16	N2	C4	C5	179.0°	180.0°
C16	N2	C4	O18	0.3°	0.1°
N2	C16	C28	C27	122.6°	119.9°
N2	C16	C28	H16	119.2°	120.2°
N2	C16	C27	H16	119.2°	120.1°
N2	C16	C27	C30	174.3°	176.9°
N2	C16	C27	H27	65.7°	63.2°
N2	C16	C27	H27A	54.3°	56.9°
N2	C16	C28	C31	177.7°	176.9°
N2	C16	C28	H28	57.7°	57.0°
N2	C16	C28	H28A	62.3°	63.3°
N8	C3	C6	C5	179.1°	180.0°
N8	C3	C6	C15	1.1°	0.0°
C3	N8	C7	HN8	180.0°	180.0°
C3	N8	C7	N9	169.3°	180.0°
C3	N8	C7	C10	10.8°	0.3°
C3	C6	C5	C4	0.6°	0.0°
C3	C6	C5	C15	179.7°	180.0°
C3	C6	C5	C17	179.5°	179.9°
C6	C3	N8	C7	178.9°	180.0°
C6	C3	N8	HN8	1.2°	0.0°
C3	C6	C15	C26	180.0°	180.0°
C3	C6	C15	H15	0.0°	0.0°
C4	C5	C6	C17	178.9°	179.9°
C4	C5	C6	C15	179.1°	180.0°
C4	C5	C17	C19	179.5°	179.9°
C4	C5	C17	H17	0.5°	0.1°
O18	C4	C5	C6	179.4°	180.0°
O18	C4	C5	C17	0.5°	0.1°
C5	C6	C15	C26	0.3°	0.0°
C5	C6	C15	H15	179.7°	180.0°
C6	C5	C17	C19	0.6°	0.0°
C6	C5	C17	H17	179.4°	180.0°
C17	C5	C6	C15	0.2°	0.1°
C5	C17	C19	H17	180.0°	180.0°
C5	C17	C19	C26	0.5°	0.1°
C5	C17	C19	C20	179.8°	180.0°
C6	C15	C26	H15	180.0°	180.0°
C6	C15	C26	C19	0.4°	0.1°
C6	C15	C26	H26	179.6°	180.0°
N8	C7	N9	C10	179.9°	179.8°
N8	C7	N9	N11	179.9°	179.7°
N8	C7	C10	C12	180.0°	179.7°
N8	C7	C10	H10	0.0°	0.2°
N8	C7	N9	HN9	0.1°	0.2°
N9	C7	N8	HN8	10.7°	0.0°
C7	N9	N11	HN9	180.0°	179.9°
N9	C7	C10	C12	0.1°	0.0°
N9	C7	C10	H10	179.9°	180.0°
C7	N9	N11	C12	0.2°	0.1°
C10	C7	N8	HN8	169.2°	179.8°
C10	C7	N9	N11	0.2°	0.1°
C7	C10	C12	H10	180.0°	180.0°
C7	C10	C12	N11	0.0°	0.0°
C7	C10	C12	C32	179.9°	180.0°
C10	C7	N9	HN9	179.8°	180.0°
N9	N11	C12	C10	0.1°	0.1°
N9	N11	C12	C32	180.0°	180.0°
C10	C12	N11	C32	180.0°	180.0°
C10	C12	C32	H32	179.9°	90.0°
C10	C12	C32	H32A	60.0°	150.0°
C10	C12	C32	H32B	59.9°	30.0°
H10	C10	C12	N11	180.0°	179.9°
H10	C10	C12	C32	0.0°	0.0°
N11	C12	C32	H32	0.0°	90.0°
N11	C12	C32	H32A	120.0°	30.0°
N11	C12	C32	H32B	120.0°	150.0°
C12	N11	N9	HN9	179.8°	180.0°
C12	C32	H32	H32A	120.0°	119.9°
C12	C32	H32	H32B	120.0°	120.0°
C12	C32	H32A	H32B	120.0°	120.0°
C20	N13	C23	C22	134.1°	123.8°
N13	C20	C19	C17	61.0°	90.0°
N13	C20	C19	C26	119.2°	90.1°
N13	C20	C19	H20	120.0°	120.0°
N13	C20	C19	H20A	120.0°	120.0°
N13	C20	H20	H20A	119.0°	120.1°
C20	N13	C22	C25	87.3°	176.8°
C20	N13	C22	H22	32.6°	63.2°
C20	N13	C22	H22A	152.7°	56.8°
C20	N13	C23	C24	86.9°	176.8°
C20	N13	C23	H23	153.1°	56.9°
C20	N13	C23	H23A	33.1°	63.2°
N13	C23	C24	N14	53.5°	58.4°
C23	N13	C20	C19	156.3°	66.2°
C23	N13	C20	H20	83.7°	173.8°
C23	N13	C20	H20A	36.3°	53.7°
C23	N13	C22	C25	46.3°	59.3°
C23	N13	C22	H22	166.3°	60.7°
C23	N13	C22	H22A	73.6°	179.3°
N13	C23	C24	H23	120.0°	119.9°
N13	C23	C24	H23A	120.0°	120.0°
N13	C23	H23	H23A	119.0°	120.1°
N13	C23	C24	H24	66.5°	178.4°
N13	C23	C24	H24A	173.5°	61.5°
N13	C22	C25	N14	51.5°	58.4°
C22	N13	C20	C19	69.4°	170.0°
C22	N13	C20	H20	50.6°	50.0°
C22	N13	C20	H20A	170.6°	70.0°
N13	C22	C25	H22	120.0°	120.0°
N13	C22	C25	H22A	120.0°	120.0°
N13	C22	H22	H22A	118.6°	120.0°
C22	N13	C23	C24	47.2°	59.3°
C22	N13	C23	H23	72.8°	179.3°
C22	N13	C23	H23A	167.2°	60.7°
N13	C22	C25	H25	171.4°	61.5°
N13	C22	C25	H25A	68.5°	178.4°
C24	N14	C29	C25	123.2°	123.8°
C24	N14	C25	C22	59.7°	59.3°
N14	C24	C23	H24	120.0°	119.9°
N14	C24	C23	H24A	120.0°	120.0°
N14	C24	C23	H23	66.4°	178.4°
N14	C24	C23	H23A	173.6°	61.6°
N14	C24	H24	H24A	119.7°	120.0°
C24	N14	C25	H25	179.7°	60.6°
C24	N14	C25	H25A	60.3°	179.3°
C24	N14	C29	H29	180.0°	176.2°
C24	N14	C29	H29A	60.0°	56.2°
C24	N14	C29	H29B	60.0°	63.8°
C29	N14	C25	C22	177.5°	64.6°
C29	N14	C24	C23	176.6°	64.5°
C29	N14	C24	H24	63.4°	55.4°
C29	N14	C24	H24A	56.6°	175.5°
C29	N14	C25	H25	57.5°	175.5°
C29	N14	C25	H25A	62.5°	55.4°
N14	C29	H29	H29A	120.0°	120.0°
N14	C29	H29	H29B	120.0°	120.1°
N14	C29	H29A	H29B	120.0°	120.0°
N14	C25	C22	H25	120.0°	119.9°
N14	C25	C22	H25A	120.0°	120.0°
N14	C25	C22	H22	171.4°	61.6°
N14	C25	C22	H22A	68.5°	178.4°
C25	N14	C24	C23	61.0°	59.3°
C25	N14	C24	H24	59.1°	179.3°
C25	N14	C24	H24A	179.0°	60.7°
N14	C25	H25	H25A	119.7°	120.1°
C25	N14	C29	H29	56.8°	60.0°
C25	N14	C29	H29A	176.8°	180.0°
C25	N14	C29	H29B	63.2°	60.0°
C15	C26	C19	C17	0.0°	0.1°
C15	C26	C19	H26	180.0°	179.9°
C15	C26	C19	C20	179.7°	179.9°
H15	C15	C26	C19	179.6°	179.9°
H15	C15	C26	H26	0.4°	0.0°
C28	C16	C27	H16	120.2°	120.0°
C16	C28	C31	O21	56.7°	57.6°
C28	C16	C27	C30	53.6°	57.0°
C28	C16	C27	H27	173.7°	176.9°
C28	C16	C27	H27A	66.3°	63.0°
C16	C28	C31	H28	120.0°	119.9°
C16	C28	C31	H28A	120.0°	119.9°
C16	C28	H28	H28A	119.9°	120.2°
C16	C28	C31	H31	63.3°	62.4°
C16	C28	C31	H31A	176.7°	177.6°
C16	C27	C30	O21	54.0°	57.6°
C16	C27	C30	H27	120.0°	119.9°
C16	C27	C30	H27A	120.0°	119.9°
C16	C27	H27	H27A	119.7°	120.2°
C27	C16	C28	C31	55.1°	57.0°
C27	C16	C28	H28	64.9°	62.9°
C27	C16	C28	H28A	175.1°	176.9°
C16	C27	C30	H30	174.1°	177.6°
C16	C27	C30	H30A	65.9°	62.4°
H16	C16	C27	C30	66.5°	63.0°
H16	C16	C27	H27	53.5°	56.9°
H16	C16	C27	H27A	173.5°	177.1°
H16	C16	C28	C31	63.0°	62.9°
H16	C16	C28	H28	177.0°	177.2°
H16	C16	C28	H28A	57.0°	57.0°
C17	C19	C26	C20	179.7°	179.9°
C17	C19	C20	H20	179.0°	30.0°
C17	C19	C20	H20A	59.0°	150.0°
C17	C19	C26	H26	180.0°	179.9°
H17	C17	C19	C26	179.5°	179.9°
H17	C17	C19	C20	0.2°	0.0°
C26	C19	C20	H20	0.7°	149.9°
C26	C19	C20	H20A	120.7°	30.0°
C19	C20	H20	H20A	119.0°	119.9°
C20	C19	C26	H26	0.3°	0.0°
C31	O21	C30	C27	59.3°	61.1°
O21	C31	C28	H31	120.0°	120.0°
O21	C31	C28	H31A	120.0°	119.9°
O21	C31	C28	H28	63.3°	62.3°
O21	C31	C28	H28A	176.7°	177.5°
C31	O21	C30	H30	179.3°	178.8°
C31	O21	C30	H30A	60.7°	58.9°
O21	C31	H31	H31A	120.0°	120.1°
O21	C30	C27	H30	120.0°	120.0°
O21	C30	C27	H30A	120.0°	120.0°
O21	C30	C27	H27	174.0°	177.5°
O21	C30	C27	H27A	65.9°	62.4°
C30	O21	C31	C28	60.5°	61.1°
O21	C30	H30	H30A	119.6°	120.0°
C30	O21	C31	H31	59.5°	58.8°
C30	O21	C31	H31A	179.5°	178.9°
C25	C22	H22	H22A	118.7°	120.1°
C22	C25	H25	H25A	119.7°	120.1°
H22	C22	C25	H25	68.6°	178.5°
H22	C22	C25	H25A	51.4°	58.4°
H22A	C22	C25	H25	51.5°	58.4°
H22A	C22	C25	H25A	171.5°	61.7°
C24	C23	H23	H23A	119.0°	120.1°
C23	C24	H24	H24A	119.8°	120.1°
H23	C23	C24	H24	173.6°	61.7°
H23	C23	C24	H24A	53.6°	58.4°
H23A	C23	C24	H24	53.6°	58.3°
H23A	C23	C24	H24A	66.4°	178.4°
C30	C27	H27	H27A	119.8°	120.1°
C27	C30	H30	H30A	119.7°	120.0°
H27	C27	C30	H30	65.9°	62.5°
H27	C27	C30	H30A	54.0°	57.5°
H27A	C27	C30	H30	54.1°	57.7°
H27A	C27	C30	H30A	174.1°	177.7°
C31	C28	H28	H28A	119.9°	120.2°
C28	C31	H31	H31A	120.0°	120.0°
H28	C28	C31	H31	176.6°	177.7°
H28	C28	C31	H31A	56.7°	57.7°
H28A	C28	C31	H31	56.6°	57.5°
H28A	C28	C31	H31A	63.3°	62.6°
H29	C29	H29A	H29B	120.0°	120.0°
H32	C32	H32A	H32B	120.0°	120.0°

Definition date:	2010-04-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3MJ1