VI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O23	C18	sing	1.35Å	1.24Å
O23	HO23	sing	0.97Å	0.95Å
C18	O22	doub	1.21Å	1.25Å
C18	C4	sing	1.47Å	1.48Å
C4	N5	sing	1.36Å	1.33Å	Aromatic
C4	C3	doub	1.40Å	1.48Å	Aromatic
N5	C6	sing	1.40Å	1.36Å	Aromatic
N5	N1	sing	1.28Å	1.41Å	Aromatic
C6	C11	doub	1.39Å	1.42Å	Aromatic
C6	C7	sing	1.39Å	1.41Å	Aromatic
C11	C10	sing	1.38Å	1.39Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C10	C9	doub	1.38Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C9	C8	sing	1.38Å	1.40Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C8	C7	doub	1.38Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
N1	C2	doub	1.32Å	1.37Å	Aromatic
C3	C19	sing	1.47Å	1.48Å
C3	C2	sing	1.42Å	1.50Å	Aromatic
C19	O21	sing	1.35Å	1.29Å
C19	O20	doub	1.21Å	1.25Å
O21	HO21	sing	0.97Å	0.95Å
C2	C12	sing	1.48Å	1.49Å	Aromatic
C12	C17	doub	1.39Å	1.41Å	Aromatic
C12	C13	sing	1.39Å	1.41Å	Aromatic
C17	C16	sing	1.38Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C16	C15	doub	1.38Å	1.42Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C15	C14	sing	1.38Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C14	C13	doub	1.38Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	O23	HO23	109.5°	120.0°
O23	C18	O22	123.6°	120.0°
O23	C18	C4	122.5°	120.0°
O22	C18	C4	113.9°	120.0°
C18	C4	N5	130.8°	126.9°
C18	C4	C3	124.8°	126.9°
N5	C4	C3	104.3°	106.3°
C4	N5	C6	124.9°	124.8°
C4	N5	N1	114.2°	110.3°
C4	C3	C19	125.5°	127.5°
C4	C3	C2	107.1°	104.8°
C6	N5	N1	120.4°	124.8°
N5	C6	C11	118.7°	120.1°
N5	C6	C7	126.7°	120.1°
N5	N1	C2	108.8°	111.2°
C11	C6	C7	114.4°	119.8°
C6	C11	C10	124.0°	119.9°
C6	C11	H11	118.0°	120.1°
C6	C7	C8	122.9°	119.9°
C6	C7	H7	118.5°	120.0°
C10	C11	H11	118.0°	120.0°
C11	C10	C9	119.2°	120.1°
C11	C10	H10	120.4°	119.9°
C9	C10	H10	120.4°	120.0°
C10	C9	C8	119.5°	120.2°
C10	C9	H9	120.2°	120.0°
C8	C9	H9	120.2°	119.9°
C9	C8	C7	119.8°	120.1°
C9	C8	H8	120.1°	120.0°
C7	C8	H8	120.1°	119.9°
C8	C7	H7	118.5°	120.1°
N1	C2	C3	105.6°	107.3°
N1	C2	C12	123.9°	126.3°
C19	C3	C2	127.4°	127.6°
C3	C19	O21	117.8°	120.0°
C3	C19	O20	118.0°	120.0°
C3	C2	C12	130.5°	126.3°
O21	C19	O20	124.2°	120.0°
C19	O21	HO21	109.5°	120.0°
C2	C12	C17	121.7°	120.1°
C2	C12	C13	117.4°	120.2°
C17	C12	C13	120.9°	119.7°
C12	C17	C16	118.6°	119.9°
C12	C17	H17	120.7°	120.0°
C12	C13	C14	120.4°	119.9°
C12	C13	H13	119.8°	120.0°
C16	C17	H17	120.7°	120.1°
C17	C16	C15	120.4°	120.1°
C17	C16	H16	119.8°	120.0°
C15	C16	H16	119.8°	119.9°
C16	C15	C14	120.8°	120.2°
C16	C15	H15	119.6°	119.9°
C14	C15	H15	119.6°	119.8°
C15	C14	C13	118.9°	120.2°
C15	C14	H14	120.6°	119.9°
C13	C14	H14	120.5°	119.9°
C14	C13	H13	119.8°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O23	C18	O22	C4	178.7°	180.0°
O23	C18	C4	N5	144.6°	6.5°
O23	C18	C4	C3	39.1°	173.8°
HO23	O23	C18	O22	0.0°	0.0°
HO23	O23	C18	C4	178.6°	179.9°
O22	C18	C4	N5	36.6°	173.5°
O22	C18	C4	C3	139.6°	6.2°
C18	C4	N5	C3	176.9°	179.8°
C18	C4	N5	C6	8.2°	0.0°
C18	C4	N5	N1	180.0°	180.0°
C18	C4	C3	C19	2.9°	0.2°
C18	C4	C3	C2	178.7°	179.8°
C4	N5	C6	N1	171.3°	180.0°
C4	N5	C6	C11	54.6°	46.4°
C4	N5	C6	C7	129.7°	133.8°
C4	N5	N1	C2	3.7°	0.0°
N5	C4	C3	C19	180.0°	180.0°
N5	C4	C3	C2	1.5°	0.4°
C3	C4	N5	C6	174.9°	179.7°
C3	C4	N5	N1	3.1°	0.3°
C4	C3	C2	N1	0.5°	0.4°
C4	C3	C19	C2	178.1°	179.5°
C4	C3	C19	O21	96.3°	89.5°
C4	C3	C19	O20	84.0°	90.5°
C4	C3	C2	C12	178.4°	179.9°
N5	C6	C11	C7	176.3°	179.8°
N5	C6	C11	C10	179.0°	180.0°
N5	C6	C11	H11	1.0°	0.0°
N5	C6	C7	C8	178.7°	179.7°
N5	C6	C7	H7	1.3°	0.3°
C6	N5	N1	C2	175.9°	180.0°
N1	N5	C6	C11	116.8°	133.6°
N1	N5	C6	C7	59.0°	46.2°
N5	N1	C2	C3	2.3°	0.3°
N5	N1	C2	C12	179.6°	180.0°
C6	C11	C10	H11	180.0°	180.0°
C6	C11	C10	C9	1.6°	0.0°
C6	C11	C10	H10	178.5°	180.0°
C11	C6	C7	C8	2.8°	0.6°
C11	C6	C7	H7	177.2°	180.0°
C7	C6	C11	C10	2.7°	0.2°
C7	C6	C11	H11	177.2°	179.8°
C6	C7	C8	C9	1.8°	0.6°
C6	C7	C8	H7	180.0°	179.4°
C6	C7	C8	H8	178.2°	179.7°
C11	C10	C9	H10	180.0°	180.0°
C11	C10	C9	C8	0.3°	0.0°
C11	C10	C9	H9	179.7°	179.9°
H11	C11	C10	C9	178.4°	180.0°
H11	C11	C10	H10	1.6°	0.0°
C10	C9	C8	H9	180.0°	179.9°
C10	C9	C8	C7	0.4°	0.3°
C10	C9	C8	H8	179.6°	180.0°
H10	C10	C9	C8	179.7°	180.0°
H10	C10	C9	H9	0.3°	0.0°
C9	C8	C7	H8	180.0°	179.7°
C9	C8	C7	H7	178.2°	180.0°
H9	C9	C8	C7	179.6°	179.7°
H9	C9	C8	H8	0.4°	0.0°
H8	C8	C7	H7	1.8°	0.3°
N1	C2	C3	C19	177.9°	180.0°
N1	C2	C3	C12	177.9°	179.7°
N1	C2	C12	C17	171.7°	40.0°
N1	C2	C12	C13	10.2°	139.7°
C3	C19	O21	O20	179.6°	179.9°
C3	C19	O21	HO21	179.6°	179.9°
C19	C3	C2	C12	0.0°	0.3°
C2	C3	C19	O21	81.8°	90.0°
C2	C3	C19	O20	97.9°	90.0°
C3	C2	C12	C17	10.8°	140.3°
C3	C2	C12	C13	167.3°	39.9°
O20	C19	O21	HO21	0.0°	0.0°
C2	C12	C17	C13	178.0°	179.8°
C2	C12	C17	C16	177.7°	180.0°
C2	C12	C17	H17	2.3°	0.0°
C2	C12	C13	C14	178.5°	179.7°
C2	C12	C13	H13	1.5°	0.2°
C12	C17	C16	H17	180.0°	180.0°
C12	C17	C16	C15	0.9°	0.1°
C12	C17	C16	H16	179.1°	180.0°
C17	C12	C13	C14	0.4°	0.5°
C17	C12	C13	H13	179.6°	180.0°
C13	C12	C17	C16	0.3°	0.2°
C13	C12	C17	H17	179.7°	179.7°
C12	C13	C14	C15	0.4°	0.6°
C12	C13	C14	H13	180.0°	179.5°
C12	C13	C14	H14	179.6°	179.7°
C17	C16	C15	H16	180.0°	179.9°
C17	C16	C15	C14	0.9°	0.0°
C17	C16	C15	H15	179.1°	179.9°
H17	C17	C16	C15	179.1°	180.0°
H17	C17	C16	H16	0.9°	0.1°
C16	C15	C14	H15	180.0°	179.9°
C16	C15	C14	C13	0.2°	0.3°
C16	C15	C14	H14	179.7°	180.0°
H16	C16	C15	C14	179.1°	179.9°
H16	C16	C15	H15	0.9°	0.0°
C15	C14	C13	H14	180.0°	179.7°
C15	C14	C13	H13	179.6°	179.9°
H15	C15	C14	C13	179.7°	179.7°
H15	C15	C14	H14	0.3°	0.1°
H14	C14	C13	H13	0.4°	0.3°

Definition date:	2006-03-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI