L0G

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	O1	doub	1.21Å	1.22Å
N3	C2	sing	1.35Å	1.35Å
C2	N7	sing	1.35Å	1.35Å
C4	N3	sing	1.47Å	1.43Å
H33	N3	sing	0.97Å	1.00Å
C6	C4	sing	1.53Å	1.50Å
C5	C4	sing	1.53Å	1.50Å
C4	H34	sing	1.09Å	1.10Å
H35	C5	sing	1.09Å	1.10Å
C6	C5	sing	1.53Å	1.50Å
C5	H36	sing	1.09Å	1.10Å
H38	C6	sing	1.09Å	1.10Å
H37	C6	sing	1.09Å	1.10Å
H39	N7	sing	0.97Å	1.00Å
N7	C8	sing	1.41Å	1.34Å
C8	C13	sing	1.41Å	1.36Å	Aromatic
C8	C9	doub	1.36Å	1.33Å	Aromatic
C9	H40	sing	1.08Å	1.08Å
C9	N10	sing	1.36Å	1.35Å	Aromatic
N12	N10	sing	1.40Å	1.35Å	Aromatic
N10	H11	sing	0.97Å	1.00Å
C13	N12	doub	1.32Å	1.34Å	Aromatic
C14	C13	sing	1.48Å	1.43Å	Aromatic
N31	C14	doub	1.31Å	1.37Å	Aromatic
C14	N15	sing	1.37Å	1.33Å	Aromatic
C17	N15	sing	1.38Å	1.33Å	Aromatic
N15	H16	sing	0.97Å	1.00Å
C30	C17	sing	1.41Å	1.37Å	Aromatic
C18	C17	doub	1.39Å	1.36Å	Aromatic
C19	C18	sing	1.38Å	1.37Å	Aromatic
C18	H41	sing	1.08Å	1.08Å
C28	C19	doub	1.39Å	1.40Å	Aromatic
C20	C19	sing	1.51Å	1.50Å
N21	C20	sing	1.47Å	1.48Å
C20	H43	sing	1.09Å	1.10Å
C20	H42	sing	1.09Å	1.10Å
H22	N21	sing	1.01Å	1.00Å
C27	N21	sing	1.47Å	1.48Å
C23	N21	sing	1.47Å	1.46Å
C24	C23	sing	1.53Å	1.52Å
C23	H44	sing	1.09Å	1.10Å
C23	H45	sing	1.09Å	1.10Å
H46	C24	sing	1.09Å	1.10Å
O25	C24	sing	1.43Å	1.44Å
H47	C24	sing	1.09Å	1.10Å
O25	C26	sing	1.43Å	1.44Å
H48	C26	sing	1.09Å	1.10Å
H49	C26	sing	1.09Å	1.10Å
C26	C27	sing	1.53Å	1.51Å
C27	H51	sing	1.09Å	1.10Å
C27	H50	sing	1.09Å	1.10Å
H52	C28	sing	1.08Å	1.08Å
C28	C29	sing	1.38Å	1.40Å	Aromatic
H53	C29	sing	1.08Å	1.08Å
C29	C30	doub	1.40Å	1.40Å	Aromatic
C30	N31	sing	1.36Å	1.40Å	Aromatic
H32	N31	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	N3	122.8°	120.0°
O1	C2	N7	122.2°	120.0°
N3	C2	N7	114.9°	120.0°
C2	N3	C4	121.6°	120.0°
C2	N3	H33	119.2°	120.0°
C2	N7	H39	119.6°	120.0°
C2	N7	C8	120.9°	120.0°
C4	N3	H33	119.2°	120.1°
N3	C4	C6	118.9°	117.4°
N3	C4	C5	118.9°	117.5°
N3	C4	H34	91.3°	115.6°
C6	C4	C5	60.2°	60.0°
C6	C4	H34	134.9°	117.5°
C4	C6	C5	60.0°	60.0°
C4	C6	H38	130.9°	117.5°
C4	C6	H37	136.0°	117.5°
C5	C4	H34	135.0°	117.5°
C4	C5	H35	131.0°	117.5°
C4	C5	C6	59.9°	60.0°
C4	C5	H36	136.1°	117.5°
H35	C5	C6	130.9°	117.5°
H35	C5	H36	74.7°	115.6°
C6	C5	H36	136.0°	117.5°
C5	C6	H38	130.9°	117.5°
C5	C6	H37	136.0°	117.5°
H38	C6	H37	74.7°	115.6°
H39	N7	C8	119.5°	120.0°
N7	C8	C13	126.2°	126.2°
N7	C8	C9	127.3°	126.1°
C13	C8	C9	106.5°	107.7°
C8	C13	N12	111.5°	108.0°
C8	C13	C14	127.9°	126.0°
C8	C9	H40	126.5°	126.1°
C8	C9	N10	107.1°	107.8°
H40	C9	N10	126.4°	126.1°
C9	N10	N12	111.4°	108.2°
C9	N10	H11	124.3°	125.9°
N12	N10	H11	124.3°	125.9°
N10	N12	C13	103.4°	108.2°
N12	C13	C14	120.6°	126.0°
C13	C14	N31	126.7°	125.1°
C13	C14	N15	123.6°	125.1°
N31	C14	N15	109.7°	109.8°
C14	N31	C30	105.4°	109.6°
C14	N31	H32	127.3°	125.2°
C14	N15	C17	109.1°	107.2°
C14	N15	H16	125.4°	126.3°
C17	N15	H16	125.4°	126.4°
N15	C17	C30	108.7°	106.2°
N15	C17	C18	129.2°	133.9°
C30	C17	C18	122.1°	119.9°
C17	C30	C29	118.5°	119.4°
C17	C30	N31	107.1°	107.2°
C17	C18	C19	120.8°	119.8°
C17	C18	H41	119.6°	120.1°
C19	C18	H41	119.6°	120.1°
C18	C19	C28	118.7°	120.5°
C18	C19	C20	119.5°	119.8°
C28	C19	C20	121.7°	119.8°
C19	C28	H52	120.0°	119.7°
C19	C28	C29	120.1°	120.5°
C19	C20	N21	111.6°	109.5°
C19	C20	H43	108.8°	109.5°
C19	C20	H42	108.3°	109.5°
N21	C20	H43	108.8°	109.4°
N21	C20	H42	108.3°	109.5°
C20	N21	H22	108.7°	109.5°
C20	N21	C27	112.1°	109.5°
C20	N21	C23	108.8°	109.5°
H43	C20	H42	111.1°	109.5°
H22	N21	C27	106.4°	109.5°
H22	N21	C23	109.8°	109.5°
C27	N21	C23	111.0°	109.4°
N21	C27	C26	108.2°	109.4°
N21	C27	H51	109.9°	109.5°
N21	C27	H50	110.2°	109.5°
N21	C23	C24	110.7°	109.4°
N21	C23	H44	109.1°	109.4°
N21	C23	H45	108.8°	109.5°
C24	C23	H44	109.0°	109.5°
C24	C23	H45	108.8°	109.5°
C23	C24	H46	108.9°	109.5°
C23	C24	O25	111.1°	109.2°
C23	C24	H47	108.6°	109.5°
H44	C23	H45	110.4°	109.5°
H46	C24	O25	108.9°	109.5°
H46	C24	H47	110.8°	109.6°
O25	C24	H47	108.6°	109.6°
C24	O25	C26	110.7°	113.7°
O25	C26	H48	109.0°	109.5°
O25	C26	H49	108.7°	109.5°
O25	C26	C27	110.8°	109.3°
H48	C26	H49	110.5°	109.6°
H48	C26	C27	109.0°	109.5°
H49	C26	C27	108.7°	109.5°
C26	C27	H51	109.9°	109.5°
C26	C27	H50	110.2°	109.5°
H51	C27	H50	108.4°	109.5°
H52	C28	C29	119.9°	119.7°
C28	C29	H53	120.1°	120.1°
C28	C29	C30	119.8°	119.8°
H53	C29	C30	120.1°	120.1°
C29	C30	N31	134.5°	133.4°
C30	N31	H32	127.3°	125.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	N3	N7	180.0°	179.7°
O1	C2	N3	C4	163.6°	0.0°
O1	C2	N3	H33	16.3°	180.0°
O1	C2	N7	H39	175.8°	180.0°
O1	C2	N7	C8	4.2°	0.1°
C2	N3	C4	H33	180.0°	179.9°
C2	N3	C4	C6	178.4°	136.3°
C2	N3	C4	C5	108.5°	155.1°
C2	N3	C4	H34	36.6°	9.3°
N3	C2	N7	H39	4.3°	0.3°
N3	C2	N7	C8	175.7°	179.8°
N7	C2	N3	C4	16.3°	179.7°
N7	C2	N3	H33	163.7°	0.3°
C2	N7	H39	C8	180.0°	179.9°
C2	N7	C8	C13	168.6°	180.0°
C2	N7	C8	C9	10.8°	0.3°
N3	C4	C6	C5	108.7°	107.5°
N3	C4	C6	H34	126.0°	145.0°
N3	C4	C5	H34	126.0°	145.1°
N3	C4	C5	H35	131.3°	145.1°
N3	C4	C5	H36	18.0°	0.0°
N3	C4	C6	H38	11.4°	145.0°
N3	C4	C6	H37	124.7°	0.0°
H33	N3	C4	C6	1.6°	43.8°
H33	N3	C4	C5	71.5°	24.8°
H33	N3	C4	H34	143.4°	170.6°
C6	C4	C5	H34	125.3°	107.5°
C6	C4	C5	H35	120.0°	107.5°
C4	C6	C5	H38	120.0°	107.4°
C4	C6	C5	H37	126.7°	107.5°
C4	C6	C5	H36	126.7°	107.5°
C4	C6	H38	H37	138.6°	145.7°
C4	C5	H35	H36	138.7°	145.7°
H34	C4	C5	H35	5.3°	0.0°
H34	C4	C5	H36	108.1°	145.1°
H34	C4	C6	H38	114.7°	0.0°
H34	C4	C6	H37	1.4°	145.0°
H35	C5	C6	H36	113.3°	145.0°
H35	C5	C6	H38	120.0°	0.1°
H35	C5	C6	H37	6.8°	145.0°
C5	C6	H38	H37	138.6°	145.7°
H36	C5	C6	H38	6.7°	145.1°
H36	C5	C6	H37	106.5°	0.0°
H39	N7	C8	C13	11.3°	0.0°
H39	N7	C8	C9	169.2°	179.6°
N7	C8	C13	C9	179.5°	179.7°
N7	C8	C9	H40	0.2°	0.1°
N7	C8	C9	N10	179.8°	180.0°
N7	C8	C13	N12	179.9°	179.8°
N7	C8	C13	C14	0.4°	0.0°
C13	C8	C9	H40	179.7°	179.8°
C13	C8	C9	N10	0.3°	0.3°
C8	C13	N12	N10	0.6°	0.4°
C8	C13	N12	C14	179.5°	179.9°
C8	C13	C14	N31	17.4°	25.3°
C8	C13	C14	N15	162.2°	154.9°
C8	C9	H40	N10	180.0°	179.9°
C8	C9	N10	N12	0.1°	0.0°
C8	C9	N10	H11	179.9°	179.9°
C9	C8	C13	N12	0.6°	0.4°
C9	C8	C13	C14	180.0°	179.7°
H40	C9	N10	N12	179.9°	180.0°
H40	C9	N10	H11	0.1°	0.0°
C9	N10	N12	H11	180.0°	180.0°
C9	N10	N12	C13	0.5°	0.2°
N10	N12	C13	C14	179.9°	179.7°
H11	N10	N12	C13	179.5°	179.8°
N12	C13	C14	N31	163.1°	154.9°
N12	C13	C14	N15	17.2°	24.9°
C13	C14	N31	N15	179.7°	179.8°
C13	C14	N15	C17	179.8°	180.0°
C13	C14	N15	H16	0.2°	0.0°
C13	C14	N31	C30	179.7°	179.8°
C13	C14	N31	H32	0.3°	0.2°
N31	C14	N15	C17	0.1°	0.2°
N31	C14	N15	H16	179.9°	179.8°
C14	N31	C30	C17	0.0°	0.4°
C14	N31	C30	C29	179.8°	180.0°
C14	N31	C30	H32	180.0°	180.0°
C14	N15	C17	H16	180.0°	180.0°
C14	N15	C17	C30	0.1°	0.0°
C14	N15	C17	C18	179.8°	180.0°
N15	C14	N31	C30	0.0°	0.4°
N15	C14	N31	H32	180.0°	179.7°
N15	C17	C30	C18	180.0°	180.0°
N15	C17	C18	C19	179.9°	180.0°
N15	C17	C18	H41	0.1°	0.0°
N15	C17	C30	C29	179.9°	180.0°
N15	C17	C30	N31	0.1°	0.3°
H16	N15	C17	C30	179.9°	180.0°
H16	N15	C17	C18	0.1°	0.0°
C30	C17	C18	C19	0.0°	0.1°
C30	C17	C18	H41	180.0°	180.0°
C17	C30	C29	C28	0.1°	0.0°
C17	C30	C29	H53	179.9°	179.9°
C17	C30	C29	N31	179.8°	179.6°
C17	C30	N31	H32	179.9°	179.6°
C17	C18	C19	H41	180.0°	179.9°
C17	C18	C19	C28	0.1°	0.1°
C17	C18	C19	C20	179.3°	180.0°
C18	C17	C30	C29	0.0°	0.1°
C18	C17	C30	N31	179.9°	179.8°
C18	C19	C28	C20	179.2°	180.0°
C18	C19	C20	N21	174.4°	90.0°
C18	C19	C20	H43	54.4°	29.9°
C18	C19	C20	H42	66.5°	150.0°
C18	C19	C28	H52	179.9°	179.9°
C18	C19	C28	C29	0.1°	0.0°
H41	C18	C19	C28	179.9°	180.0°
H41	C18	C19	C20	0.7°	0.1°
C28	C19	C20	N21	6.5°	90.0°
C28	C19	C20	H43	126.5°	150.0°
C28	C19	C20	H42	112.6°	30.0°
C19	C28	H52	C29	180.0°	180.0°
C19	C28	C29	H53	179.9°	179.9°
C19	C28	C29	C30	0.1°	0.0°
C19	C20	N21	H43	120.0°	120.0°
C19	C20	N21	H42	119.1°	120.0°
C19	C20	H43	H42	119.1°	120.0°
C19	C20	N21	H22	45.3°	55.0°
C19	C20	N21	C27	162.6°	65.0°
C19	C20	N21	C23	74.3°	175.0°
C20	C19	C28	H52	0.7°	0.0°
C20	C19	C28	C29	179.3°	180.0°
N21	C20	H43	H42	119.2°	120.0°
C20	N21	H22	C27	120.9°	120.0°
C20	N21	H22	C23	118.9°	120.1°
C20	N21	C27	C23	121.8°	120.0°
C20	N21	C23	C24	179.1°	180.0°
C20	N21	C23	H44	60.9°	60.0°
C20	N21	C23	H45	59.7°	60.0°
C20	N21	C27	C26	179.3°	180.0°
C20	N21	C27	H51	59.3°	60.0°
C20	N21	C27	H50	60.2°	60.1°
H43	C20	N21	H22	165.3°	174.9°
H43	C20	N21	C27	77.4°	54.9°
H43	C20	N21	C23	45.7°	65.0°
H42	C20	N21	H22	73.8°	65.0°
H42	C20	N21	C27	43.5°	175.0°
H42	C20	N21	C23	166.6°	55.0°
H22	N21	C27	C23	119.4°	120.0°
H22	N21	C23	C24	62.0°	60.0°
H22	N21	C23	H44	58.0°	60.0°
H22	N21	C23	H45	178.5°	180.0°
H22	N21	C27	C26	62.0°	60.0°
H22	N21	C27	H51	178.0°	59.9°
H22	N21	C27	H50	58.5°	180.0°
C27	N21	C23	C24	55.4°	60.0°
C27	N21	C23	H44	175.4°	180.0°
C27	N21	C23	H45	64.1°	60.0°
N21	C27	C26	O25	59.9°	57.6°
N21	C27	C26	H48	60.1°	62.3°
N21	C27	C26	H49	179.4°	177.6°
N21	C27	C26	H51	120.0°	120.0°
N21	C27	C26	H50	120.5°	120.0°
N21	C27	H51	H50	120.5°	120.1°
N21	C23	C24	H44	120.0°	119.9°
N21	C23	C24	H45	119.5°	120.0°
N21	C23	H44	H45	119.5°	120.0°
N21	C23	C24	H46	65.3°	62.2°
N21	C23	C24	O25	54.7°	57.6°
N21	C23	C24	H47	174.0°	177.6°
C23	N21	C27	C26	57.5°	60.0°
C23	N21	C27	H51	62.5°	180.0°
C23	N21	C27	H50	178.0°	60.0°
C24	C23	H44	H45	119.5°	120.1°
C23	C24	H46	O25	121.3°	119.7°
C23	C24	H46	H47	119.3°	120.1°
C23	C24	O25	H47	119.3°	119.9°
C23	C24	O25	C26	57.2°	57.9°
H44	C23	C24	H46	54.7°	57.7°
H44	C23	C24	O25	174.7°	177.6°
H44	C23	C24	H47	66.0°	62.5°
H45	C23	C24	H46	175.2°	177.8°
H45	C23	C24	O25	64.8°	62.4°
H45	C23	C24	H47	54.5°	57.6°
H46	C24	O25	H47	120.7°	120.2°
H46	C24	O25	C26	62.8°	62.0°
C24	O25	C26	H48	59.3°	62.0°
C24	O25	C26	H49	179.9°	177.8°
C24	O25	C26	C27	60.7°	57.9°
H47	C24	O25	C26	176.5°	177.8°
O25	C26	H48	H49	119.4°	120.1°
O25	C26	H48	C27	121.1°	119.8°
O25	C26	H49	C27	120.7°	119.8°
O25	C26	C27	H51	60.1°	177.6°
O25	C26	C27	H50	179.5°	62.3°
H48	C26	H49	C27	119.6°	120.1°
H48	C26	C27	H51	179.9°	57.7°
H48	C26	C27	H50	60.5°	177.8°
H49	C26	C27	H51	59.3°	62.5°
H49	C26	C27	H50	60.1°	57.6°
C26	C27	H51	H50	120.5°	120.1°
H52	C28	C29	H53	0.1°	0.1°
H52	C28	C29	C30	179.9°	180.0°
C28	C29	H53	C30	180.0°	179.9°
C28	C29	C30	N31	179.9°	179.6°
H53	C29	C30	N31	0.2°	0.5°
C29	C30	N31	H32	0.2°	0.0°

Definition date:	2008-10-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2W1G