XIN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.48Å	1.46Å
C1	C3	doub	1.39Å	1.34Å
C1	C4	sing	1.42Å	1.49Å
C2	C5	doub	1.40Å	1.38Å	Aromatic
C2	C6	sing	1.39Å	1.36Å	Aromatic
C3	C7	sing	1.47Å	1.45Å
C3	N8	sing	1.37Å	1.36Å
C4	N9	sing	1.34Å	1.34Å
C4	O10	doub	1.22Å	1.15Å
C5	C11	sing	1.38Å	1.37Å	Aromatic
C5	N9	sing	1.39Å	1.35Å
C6	C12	doub	1.37Å	1.38Å	Aromatic
C7	C14	doub	1.40Å	1.37Å	Aromatic
C7	C13	sing	1.40Å	1.37Å	Aromatic
C11	C16	doub	1.40Å	1.40Å	Aromatic
C12	C16	sing	1.40Å	1.38Å	Aromatic
C15	C19	doub	1.39Å	1.34Å	Aromatic
C15	C20	sing	1.39Å	1.38Å	Aromatic
C15	N8	sing	1.40Å	1.35Å
C16	C21	sing	1.47Å	1.49Å
C17	C22	sing	1.38Å	1.37Å	Aromatic
C17	C13	doub	1.38Å	1.36Å	Aromatic
C18	C14	sing	1.38Å	1.36Å	Aromatic
C18	C22	doub	1.38Å	1.37Å	Aromatic
C19	C23	sing	1.38Å	1.37Å	Aromatic
C21	O25	sing	1.35Å	1.32Å
C21	O26	doub	1.22Å	1.17Å
C23	C27	doub	1.39Å	1.37Å	Aromatic
C24	C27	sing	1.39Å	1.38Å	Aromatic
C24	C20	doub	1.38Å	1.40Å	Aromatic
O25	C28	sing	1.45Å	1.39Å
C27	N29	sing	1.40Å	1.42Å
C30	C32	sing	1.51Å	1.53Å
C30	O33	doub	1.21Å	1.19Å
C30	N29	sing	1.35Å	1.37Å
C31	N29	sing	1.46Å	1.44Å
C32	N34	sing	1.47Å	1.45Å
C35	C37	sing	1.53Å	1.52Å
C35	N34	sing	1.47Å	1.45Å
C36	C38	sing	1.53Å	1.52Å
C36	N34	sing	1.47Å	1.43Å
C37	N39	sing	1.47Å	1.44Å
C38	N39	sing	1.47Å	1.45Å
C40	N39	sing	1.47Å	1.44Å
C6	H6	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C31	H31	sing	1.09Å	1.10Å
C31	H31A	sing	1.09Å	1.10Å
C31	H31B	sing	1.09Å	1.10Å
C32	H32	sing	1.09Å	1.10Å
C32	H32A	sing	1.09Å	1.10Å
C35	H35	sing	1.09Å	1.10Å
C35	H35A	sing	1.09Å	1.10Å
C36	H36	sing	1.09Å	1.10Å
C36	H36A	sing	1.09Å	1.10Å
C37	H37	sing	1.09Å	1.10Å
C37	H37A	sing	1.09Å	1.10Å
C38	H38	sing	1.09Å	1.10Å
C38	H38A	sing	1.09Å	1.10Å
C40	H40	sing	1.09Å	1.10Å
C40	H40A	sing	1.09Å	1.10Å
C40	H40B	sing	1.09Å	1.10Å
C20	H20	sing	1.08Å	1.08Å
N8	HN8	sing	0.97Å	1.00Å
C14	H14	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C28	H28	sing	1.09Å	1.10Å
C28	H28A	sing	1.09Å	1.10Å
C28	H28B	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)
C2	C1	C3	135.0°	127.1°
C2	C1	C4	104.8°	105.8°
C1	C2	C5	106.3°	106.1°
C1	C2	C6	134.4°	133.4°
C3	C1	C4	120.2°	127.1°
C1	C3	C7	120.0°	120.0°
C1	C3	N8	123.3°	120.0°
C1	C4	N9	106.4°	109.0°
C1	C4	O10	127.2°	125.5°
C5	C2	C6	119.2°	120.5°
C2	C5	C11	122.9°	119.3°
C2	C5	N9	110.3°	108.3°
C2	C6	C12	119.2°	120.0°
C2	C6	H6	120.4°	120.0°
C7	C3	N8	116.7°	120.0°
C3	C7	C14	122.0°	120.2°
C3	C7	C13	118.3°	120.1°
C3	N8	C15	137.9°	120.0°
C3	N8	HN8	111.1°	120.1°
N9	C4	O10	126.4°	125.5°
C4	N9	C5	112.1°	110.9°
C4	N9	HN9	124.0°	124.5°
C11	C5	N9	126.8°	132.4°
C5	C11	C16	117.8°	119.7°
C5	C11	H11	121.1°	120.1°
C5	N9	HN9	123.9°	124.6°
C6	C12	C16	122.0°	120.1°
C12	C6	H6	120.4°	120.0°
C6	C12	H12	119.0°	119.9°
C14	C7	C13	119.7°	119.7°
C7	C14	C18	119.1°	119.9°
C7	C14	H14	120.5°	120.1°
C7	C13	C17	121.0°	119.8°
C7	C13	H13	119.5°	120.1°
C11	C16	C12	118.8°	120.3°
C11	C16	C21	121.0°	119.8°
C16	C11	H11	121.1°	120.2°
C12	C16	C21	120.1°	119.9°
C16	C12	H12	119.0°	119.9°
C19	C15	C20	116.4°	120.0°
C19	C15	N8	111.1°	120.0°
C15	C19	C23	121.8°	120.0°
C15	C19	H19	119.1°	120.0°
C20	C15	N8	132.5°	119.9°
C15	C20	C24	122.9°	120.0°
C15	C20	H20	118.5°	120.1°
C15	N8	HN8	111.1°	119.9°
C16	C21	O25	114.9°	120.0°
C16	C21	O26	123.2°	120.0°
C22	C17	C13	119.5°	120.2°
C17	C22	C18	119.4°	120.4°
C22	C17	H17	120.3°	120.0°
C17	C22	H22	120.3°	119.8°
C13	C17	H17	120.2°	119.9°
C17	C13	H13	119.5°	120.1°
C14	C18	C22	121.3°	120.1°
C14	C18	H18	119.4°	119.9°
C18	C14	H14	120.4°	120.1°
C22	C18	H18	119.4°	120.0°
C18	C22	H22	120.3°	119.8°
C19	C23	C27	123.3°	120.0°
C23	C19	H19	119.1°	120.0°
C19	C23	H23	118.4°	120.0°
O25	C21	O26	121.7°	120.0°
C21	O25	C28	111.3°	117.0°
C23	C27	C24	115.9°	120.0°
C23	C27	N29	118.0°	120.0°
C27	C23	H23	118.3°	120.0°
C27	C24	C20	119.6°	120.0°
C24	C27	N29	126.1°	120.0°
C27	C24	H24	120.2°	120.0°
C20	C24	H24	120.2°	120.1°
C24	C20	H20	118.5°	119.9°
O25	C28	H28	109.5°	109.4°
O25	C28	H28A	109.5°	109.5°
O25	C28	H28B	109.4°	109.5°
C27	N29	C30	121.9°	120.0°
C27	N29	C31	120.6°	120.0°
C32	C30	O33	121.5°	120.0°
C32	C30	N29	116.6°	120.0°
C30	C32	N34	111.7°	109.4°
C30	C32	H32	108.7°	109.5°
C30	C32	H32A	108.2°	109.5°
O33	C30	N29	121.7°	120.0°
C30	N29	C31	117.4°	120.0°
N29	C31	H31	109.5°	109.5°
N29	C31	H31A	109.5°	109.5°
N29	C31	H31B	109.5°	109.5°
C32	N34	C35	110.5°	111.0°
C32	N34	C36	115.6°	111.0°
N34	C32	H32	108.7°	109.5°
N34	C32	H32A	108.3°	109.5°
C37	C35	N34	112.6°	109.3°
C35	C37	N39	111.0°	109.4°
C37	C35	H35	108.4°	109.5°
C37	C35	H35A	107.7°	109.5°
C35	C37	H37	109.0°	109.5°
C35	C37	H37A	108.6°	109.4°
C35	N34	C36	107.6°	110.9°
N34	C35	H35	108.4°	109.5°
N34	C35	H35A	107.8°	109.5°
C38	C36	N34	108.3°	109.3°
C36	C38	N39	113.6°	109.4°
C38	C36	H36	109.9°	109.5°
C38	C36	H36A	110.2°	109.5°
C36	C38	H38	108.1°	109.5°
C36	C38	H38A	107.2°	109.5°
N34	C36	H36	109.9°	109.5°
N34	C36	H36A	110.2°	109.5°
C37	N39	C38	112.6°	110.9°
C37	N39	C40	108.1°	111.0°
N39	C37	H37	109.0°	109.5°
N39	C37	H37A	108.7°	109.5°
C38	N39	C40	109.5°	111.0°
N39	C38	H38	108.1°	109.5°
N39	C38	H38A	107.2°	109.5°
N39	C40	H40	109.5°	109.4°
N39	C40	H40A	109.4°	109.4°
N39	C40	H40B	109.5°	109.5°
H31	C31	H31A	109.5°	109.5°
H31	C31	H31B	109.4°	109.5°
H31A	C31	H31B	109.5°	109.5°
H32	C32	H32A	111.2°	109.5°
H35	C35	H35A	111.9°	109.4°
H36	C36	H36A	108.5°	109.5°
H37	C37	H37A	110.6°	109.4°
H38	C38	H38A	112.7°	109.5°
H40	C40	H40A	109.5°	109.4°
H40	C40	H40B	109.4°	109.6°
H40A	C40	H40B	109.5°	109.5°
H28	C28	H28A	109.4°	109.5°
H28	C28	H28B	109.5°	109.4°
H28A	C28	H28B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	C4	179.3°	179.6°
C1	C2	C5	C6	179.1°	179.9°
C2	C1	C3	C7	1.8°	6.8°
C2	C1	C3	N8	179.2°	173.1°
C2	C1	C4	N9	1.1°	0.1°
C2	C1	C4	O10	179.3°	180.0°
C1	C2	C5	C11	179.9°	180.0°
C1	C2	C5	N9	0.7°	0.4°
C1	C2	C6	C12	179.8°	179.9°
C1	C2	C6	H6	0.1°	0.1°
C3	C1	C2	C5	179.1°	180.0°
C3	C1	C2	C6	1.9°	0.1°
C1	C3	C7	N8	179.0°	180.0°
C3	C1	C4	N9	178.4°	179.7°
C3	C1	C4	O10	0.2°	0.3°
C1	C3	C7	C14	116.9°	127.4°
C1	C3	C7	C13	65.8°	52.9°
C1	C3	N8	C15	179.9°	121.6°
C1	C3	N8	HN8	0.1°	58.4°
C4	C1	C2	C5	0.3°	0.3°
C4	C1	C2	C6	178.7°	179.8°
C4	C1	C3	C7	178.9°	173.5°
C4	C1	C3	N8	0.1°	6.5°
C1	C4	N9	O10	178.3°	179.9°
C1	C4	N9	C5	1.6°	0.2°
C1	C4	N9	HN9	178.4°	180.0°
C2	C5	N9	C4	1.5°	0.4°
C2	C5	C11	N9	179.3°	179.5°
C5	C2	C6	C12	1.3°	0.0°
C2	C5	C11	C16	0.3°	0.0°
C5	C2	C6	H6	178.7°	180.0°
C2	C5	C11	H11	179.7°	180.0°
C2	C5	N9	HN9	178.5°	179.8°
C6	C2	C5	C11	0.8°	0.0°
C6	C2	C5	N9	179.8°	179.6°
C2	C6	C12	H6	180.0°	180.0°
C2	C6	C12	C16	1.4°	0.0°
C2	C6	C12	H12	178.6°	180.0°
C3	C7	C14	C13	177.2°	179.7°
C7	C3	N8	C15	1.1°	58.5°
C3	C7	C13	C17	179.6°	180.0°
C3	C7	C14	C18	179.4°	179.9°
C7	C3	N8	HN8	178.9°	121.6°
C3	C7	C14	H14	0.7°	0.0°
C3	C7	C13	H13	0.4°	0.1°
N8	C3	C7	C14	64.0°	52.5°
N8	C3	C7	C13	113.2°	127.2°
C3	N8	C15	C19	166.1°	172.9°
C3	N8	C15	C20	11.3°	7.3°
C3	N8	C15	HN8	180.0°	180.0°
C4	N9	C5	C11	179.2°	179.9°
C4	N9	C5	HN9	180.0°	179.8°
O10	C4	N9	C5	179.8°	179.7°
O10	C4	N9	HN9	0.1°	0.1°
C5	C11	C16	H11	180.0°	180.0°
C5	C11	C16	C12	0.4°	0.0°
C5	C11	C16	C21	177.7°	180.0°
C11	C5	N9	HN9	0.9°	0.3°
N9	C5	C11	C16	179.6°	179.5°
N9	C5	C11	H11	0.4°	0.6°
C6	C12	C16	C11	1.0°	0.1°
C6	C12	C16	H12	180.0°	179.9°
C6	C12	C16	C21	178.3°	180.0°
C14	C7	C13	C17	2.3°	0.3°
C7	C14	C18	H14	180.0°	179.9°
C7	C14	C18	C22	0.3°	0.1°
C7	C14	C18	H18	179.7°	180.0°
C14	C7	C13	H13	177.7°	179.8°
C7	C13	C17	C22	0.5°	0.0°
C7	C13	C17	H13	180.0°	180.0°
C13	C7	C14	C18	2.1°	0.2°
C7	C13	C17	H17	179.5°	179.7°
C13	C7	C14	H14	177.9°	179.7°
C11	C16	C12	C21	177.3°	180.0°
C11	C16	C21	O25	5.1°	180.0°
C11	C16	C21	O26	179.8°	0.0°
C11	C16	C12	H12	179.1°	180.0°
C12	C16	C21	O25	172.1°	0.0°
C12	C16	C21	O26	2.9°	179.9°
C16	C12	C6	H6	178.6°	179.9°
C12	C16	C11	H11	179.6°	179.9°
C19	C15	C20	N8	177.4°	179.8°
C15	C19	C23	H19	180.0°	179.9°
C15	C19	C23	C27	0.5°	0.1°
C19	C15	C20	C24	2.0°	0.0°
C15	C19	C23	H23	179.5°	179.9°
C19	C15	C20	H20	178.0°	179.9°
C19	C15	N8	HN8	13.8°	7.2°
C20	C15	C19	C23	1.8°	0.1°
C15	C20	C24	C27	0.7°	0.0°
C15	C20	C24	H20	180.0°	180.0°
C20	C15	C19	H19	178.2°	180.0°
C15	C20	C24	H24	179.3°	180.0°
C20	C15	N8	HN8	168.7°	172.6°
N8	C15	C19	C23	179.8°	179.7°
N8	C15	C20	C24	179.3°	179.8°
N8	C15	C19	H19	0.3°	0.2°
N8	C15	C20	H20	0.7°	0.3°
C16	C21	O25	O26	175.1°	179.9°
C16	C21	O25	C28	176.1°	180.0°
C21	C16	C11	H11	2.3°	0.1°
C21	C16	C12	H12	1.8°	0.0°
C22	C17	C13	H17	180.0°	179.7°
C17	C22	C18	C14	1.5°	0.3°
C17	C22	C18	H22	180.0°	179.7°
C17	C22	C18	H18	178.5°	179.8°
C22	C17	C13	H13	179.5°	180.0°
C13	C17	C22	C18	1.4°	0.3°
C13	C17	C22	H22	178.6°	179.9°
C14	C18	C22	H18	180.0°	179.9°
C14	C18	C22	H22	178.5°	180.0°
C18	C22	C17	H17	178.6°	180.0°
C22	C18	C14	H14	179.7°	180.0°
C19	C23	C27	H23	180.0°	180.0°
C19	C23	C27	C24	0.8°	0.0°
C19	C23	C27	N29	179.4°	180.0°
C21	O25	C28	H28	62.3°	180.0°
C21	O25	C28	H28A	177.7°	60.0°
C21	O25	C28	H28B	57.7°	60.0°
O26	C21	O25	C28	0.9°	0.0°
C23	C27	C24	N29	179.8°	180.0°
C23	C27	C24	C20	0.6°	0.0°
C23	C27	N29	C30	97.3°	61.0°
C23	C27	N29	C31	77.5°	119.0°
C27	C23	C19	H19	179.5°	180.0°
C23	C27	C24	H24	179.3°	180.0°
C27	C24	C20	H24	180.0°	180.0°
C24	C27	N29	C30	82.8°	119.0°
C24	C27	N29	C31	102.4°	61.0°
C24	C27	C23	H23	179.2°	180.0°
C27	C24	C20	H20	179.3°	180.0°
C20	C24	C27	N29	179.5°	180.0°
O25	C28	H28	H28A	120.0°	120.0°
O25	C28	H28	H28B	120.0°	120.0°
O25	C28	H28A	H28B	120.0°	120.1°
C27	N29	C30	C32	9.3°	174.6°
C27	N29	C30	O33	174.9°	5.5°
C27	N29	C30	C31	175.0°	180.0°
N29	C27	C23	H23	0.6°	0.0°
N29	C27	C24	H24	0.5°	0.0°
C27	N29	C31	H31	102.7°	90.0°
C27	N29	C31	H31A	137.2°	150.0°
C27	N29	C31	H31B	17.2°	30.0°
C32	C30	O33	N29	175.5°	180.0°
C32	C30	N29	C31	165.6°	5.5°
C30	C32	N34	H32	120.0°	120.0°
C30	C32	N34	H32A	119.1°	119.9°
C30	C32	N34	C35	138.6°	170.0°
C30	C32	N34	C36	98.9°	66.2°
C30	C32	H32	H32A	119.1°	120.0°
O33	C30	N29	C31	10.1°	174.5°
O33	C30	C32	N34	39.4°	0.0°
O33	C30	C32	H32	80.7°	120.0°
O33	C30	C32	H32A	158.4°	120.0°
N29	C30	C32	N34	136.4°	180.0°
C30	N29	C31	H31	82.2°	90.0°
C30	N29	C31	H31A	37.8°	30.0°
C30	N29	C31	H31B	157.8°	150.0°
N29	C30	C32	H32	103.6°	60.0°
N29	C30	C32	H32A	17.3°	60.0°
N29	C31	H31	H31A	120.0°	120.0°
N29	C31	H31	H31B	120.0°	120.0°
N29	C31	H31A	H31B	120.0°	120.0°
C32	N34	C35	C37	169.9°	176.8°
C32	N34	C35	C36	127.1°	123.8°
C32	N34	C36	C38	173.6°	176.8°
N34	C32	H32	H32A	119.1°	120.0°
C32	N34	C35	H35	70.1°	63.2°
C32	N34	C35	H35A	51.2°	56.8°
C32	N34	C36	H36	53.5°	56.9°
C32	N34	C36	H36A	65.9°	63.3°
C37	C35	N34	H35	120.0°	120.0°
C37	C35	N34	H35A	118.7°	120.0°
C37	C35	N34	C36	63.0°	59.4°
C35	C37	N39	H37	120.0°	120.0°
C35	C37	N39	H37A	119.4°	119.9°
C35	C37	N39	C38	46.4°	59.4°
C35	C37	N39	C40	167.5°	176.8°
C37	C35	H35	H35A	118.7°	120.1°
C35	C37	H37	H37A	119.4°	120.0°
C35	N34	C36	C38	62.4°	59.3°
N34	C35	C37	N39	54.3°	58.4°
C35	N34	C32	H32	18.6°	50.0°
C35	N34	C32	H32A	102.3°	70.0°
N34	C35	H35	H35A	118.7°	120.0°
C35	N34	C36	H36	177.6°	179.3°
C35	N34	C36	H36A	58.1°	60.6°
N34	C35	C37	H37	65.7°	61.6°
N34	C35	C37	H37A	173.7°	178.4°
C38	C36	N34	H36	120.0°	119.9°
C38	C36	N34	H36A	120.5°	119.9°
C36	C38	N39	C37	49.7°	59.4°
C36	C38	N39	H38	120.0°	119.9°
C36	C38	N39	H38A	118.2°	120.0°
C36	C38	N39	C40	170.0°	176.8°
C38	C36	H36	H36A	120.5°	120.0°
C36	C38	H38	H38A	118.3°	120.0°
N34	C36	C38	N39	57.9°	58.4°
C36	N34	C32	H32	141.1°	173.8°
C36	N34	C32	H32A	20.2°	53.8°
C36	N34	C35	H35	57.0°	60.6°
C36	N34	C35	H35A	178.3°	179.3°
N34	C36	H36	H36A	120.5°	120.1°
N34	C36	C38	H38	177.9°	178.3°
N34	C36	C38	H38A	60.3°	61.6°
C37	N39	C38	C40	120.3°	123.8°
N39	C37	C35	H35	65.7°	61.6°
N39	C37	C35	H35A	173.0°	178.4°
N39	C37	H37	H37A	119.4°	120.1°
C37	N39	C38	H38	169.7°	179.3°
C37	N39	C38	H38A	68.5°	60.6°
C37	N39	C40	H40	119.0°	60.1°
C37	N39	C40	H40A	121.0°	180.0°
C37	N39	C40	H40B	1.0°	60.0°
N39	C38	C36	H36	177.9°	178.4°
N39	C38	C36	H36A	62.6°	61.6°
C38	N39	C37	H37	73.6°	60.7°
C38	N39	C37	H37A	165.8°	179.3°
N39	C38	H38	H38A	118.3°	120.1°
C38	N39	C40	H40	118.0°	176.2°
C38	N39	C40	H40A	2.0°	56.3°
C38	N39	C40	H40B	122.0°	63.8°
C40	N39	C37	H37	47.5°	63.2°
C40	N39	C37	H37A	73.1°	56.9°
C40	N39	C38	H38	70.0°	56.9°
C40	N39	C38	H38A	51.8°	63.2°
N39	C40	H40	H40A	120.0°	119.9°
N39	C40	H40	H40B	120.0°	120.0°
N39	C40	H40A	H40B	120.0°	120.0°
H6	C6	C12	H12	1.4°	0.0°
H17	C17	C22	H22	1.4°	0.3°
H17	C17	C13	H13	0.5°	0.3°
H18	C18	C14	H14	0.3°	0.1°
H18	C18	C22	H22	1.5°	0.1°
H19	C19	C23	H23	0.5°	0.0°
H24	C24	C20	H20	0.7°	0.1°
H31	C31	H31A	H31B	120.0°	120.0°
H35	C35	C37	H37	174.3°	178.4°
H35	C35	C37	H37A	53.7°	58.4°
H35A	C35	C37	H37	53.0°	58.4°
H35A	C35	C37	H37A	67.6°	61.6°
H36	C36	C38	H38	62.1°	61.7°
H36	C36	C38	H38A	59.7°	58.3°
H36A	C36	C38	H38	57.4°	58.4°
H36A	C36	C38	H38A	179.2°	178.4°
H40	C40	H40A	H40B	120.0°	120.1°
H28	C28	H28A	H28B	120.0°	120.0°

Definition date:	2008-02-20
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	3C7Q