NRO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
C2	C3	sing	1.53Å	1.55Å
C3	C4	sing	1.51Å	1.54Å
C4	C8	doub	1.36Å	1.56Å
C4	N5	sing	1.48Å	1.51Å
C8	C10	sing	1.40Å	1.56Å
C10	O11	sing	1.35Å	1.37Å	Aromatic
C10	C12	doub	1.47Å	1.33Å	Aromatic
C14	C15	sing	1.41Å	1.43Å	Aromatic
C14	O11	sing	1.35Å	1.38Å	Aromatic
C14	C13	doub	1.47Å	1.35Å	Aromatic
C15	C16	doub	1.41Å	1.43Å	Aromatic
C15	C17	sing	1.41Å	1.44Å	Aromatic
C16	C20	sing	1.39Å	1.44Å	Aromatic
C17	C18	doub	1.38Å	1.43Å	Aromatic
C19	C20	doub	1.40Å	1.46Å	Aromatic
C19	C18	sing	1.39Å	1.42Å	Aromatic
C20	C21	sing	1.48Å	1.54Å
C21	O22	doub	1.21Å	1.25Å
C21	O23	sing	1.35Å	1.26Å
N5	O6	doub	1.32Å	1.41Å
N5	O7	sing	1.32Å	1.43Å
C12	C13	sing	1.35Å	1.33Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
O23	HO23	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	111.0°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.4°	109.5°
C2	C1	H1B	109.5°	109.5°
C1	C2	H2	109.0°	109.5°
C1	C2	H2A	108.6°	109.5°
C2	C3	C4	112.1°	109.5°
C3	C2	H2	109.0°	109.5°
C3	C2	H2A	108.6°	109.4°
C2	C3	H3	108.6°	109.5°
C2	C3	H3A	108.0°	109.5°
C3	C4	C8	112.9°	120.0°
C3	C4	N5	109.6°	120.0°
C4	C3	H3	108.6°	109.5°
C4	C3	H3A	108.1°	109.4°
C8	C4	N5	110.3°	120.0°
C4	C8	C10	111.8°	120.0°
C4	C8	H8	124.1°	120.0°
C4	N5	O6	119.0°	120.0°
C4	N5	O7	122.3°	120.0°
C8	C10	O11	125.4°	125.8°
C8	C10	C12	124.6°	125.8°
C10	C8	H8	124.1°	120.0°
O11	C10	C12	109.9°	108.4°
C10	O11	C14	105.2°	109.6°
C10	C12	C13	107.8°	106.7°
C10	C12	H12	126.1°	126.7°
C15	C14	O11	123.1°	125.7°
C15	C14	C13	129.1°	125.8°
C14	C15	C16	120.0°	120.2°
C14	C15	C17	120.6°	120.2°
O11	C14	C13	107.8°	108.5°
C14	C13	C12	109.2°	106.8°
C14	C13	H13	125.4°	126.6°
C16	C15	C17	119.3°	119.6°
C15	C16	C20	120.2°	119.6°
C15	C16	H16	119.9°	120.2°
C15	C17	C18	121.6°	120.0°
C15	C17	H17	119.2°	120.0°
C16	C20	C19	118.9°	120.0°
C16	C20	C21	121.0°	120.0°
C20	C16	H16	119.9°	120.2°
C17	C18	C19	118.8°	120.4°
C18	C17	H17	119.2°	120.0°
C17	C18	H18	120.6°	119.8°
C20	C19	C18	121.2°	120.4°
C19	C20	C21	120.0°	120.0°
C20	C19	H19	119.4°	119.8°
C18	C19	H19	119.4°	119.8°
C19	C18	H18	120.6°	119.8°
C20	C21	O22	120.0°	120.0°
C20	C21	O23	118.0°	120.0°
O22	C21	O23	122.1°	120.0°
C21	O23	HO23	109.5°	117.0°
O6	N5	O7	118.7°	120.0°
C13	C12	H12	126.1°	126.6°
C12	C13	H13	125.4°	126.6°
H1	C1	H1A	109.5°	109.5°
H1	C1	H1B	109.5°	109.4°
H1A	C1	H1B	109.5°	109.5°
H2	C2	H2A	110.7°	109.5°
H3	C3	H3A	111.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H2	120.0°	120.0°
C1	C2	C3	H2A	119.3°	120.0°
C1	C2	C3	C4	178.6°	180.0°
C2	C1	H1	H1A	120.0°	120.0°
C2	C1	H1	H1B	120.0°	120.0°
C2	C1	H1A	H1B	120.0°	120.0°
C1	C2	H2	H2A	119.3°	120.0°
C1	C2	C3	H3	58.6°	60.0°
C1	C2	C3	H3A	62.4°	60.0°
C2	C3	C4	H3	120.0°	120.0°
C2	C3	C4	H3A	118.9°	120.0°
C2	C3	C4	C8	164.8°	95.0°
C2	C3	C4	N5	71.8°	84.9°
C3	C2	C1	H1	65.0°	60.0°
C3	C2	C1	H1A	55.0°	60.0°
C3	C2	C1	H1B	175.0°	180.0°
C3	C2	H2	H2A	119.4°	120.0°
C2	C3	H3	H3A	118.9°	120.0°
C3	C4	C8	N5	123.0°	179.9°
C3	C4	C8	C10	115.0°	174.6°
C3	C4	N5	O6	165.5°	85.3°
C3	C4	N5	O7	13.8°	94.8°
C4	C3	C2	H2	61.3°	60.0°
C4	C3	C2	H2A	59.3°	60.0°
C4	C3	H3	H3A	119.0°	120.0°
C3	C4	C8	H8	65.0°	5.4°
C4	C8	C10	H8	180.0°	180.0°
C4	C8	C10	O11	66.1°	5.1°
C4	C8	C10	C12	113.9°	175.2°
C8	C4	N5	O6	69.6°	94.8°
C8	C4	N5	O7	111.1°	85.2°
C8	C4	C3	H3	75.2°	25.0°
C8	C4	C3	H3A	46.0°	145.0°
N5	C4	C8	C10	8.1°	5.5°
C4	N5	O6	O7	179.3°	179.9°
N5	C4	C3	H3	48.2°	155.0°
N5	C4	C3	H3A	169.4°	35.1°
N5	C4	C8	H8	172.0°	174.5°
C8	C10	O11	C12	180.0°	179.8°
C8	C10	O11	C14	179.7°	180.0°
C8	C10	C12	C13	179.9°	179.9°
C8	C10	C12	H12	0.1°	0.0°
C10	O11	C14	C15	179.4°	180.0°
C10	O11	C14	C13	0.3°	0.1°
O11	C10	C12	C13	0.1°	0.3°
O11	C10	C8	H8	113.9°	174.9°
O11	C10	C12	H12	179.9°	179.7°
C12	C10	O11	C14	0.2°	0.2°
C10	C12	C13	C14	0.1°	0.2°
C10	C12	C13	H12	180.0°	180.0°
C12	C10	C8	H8	66.1°	4.8°
C10	C12	C13	H13	180.0°	179.9°
C15	C14	O11	C13	179.7°	179.9°
C14	C15	C16	C17	179.9°	179.7°
C14	C15	C16	C20	179.9°	180.0°
C14	C15	C17	C18	180.0°	179.9°
C15	C14	C13	C12	179.4°	179.9°
C14	C15	C16	H16	0.1°	0.1°
C14	C15	C17	H17	0.0°	0.0°
C15	C14	C13	H13	0.5°	0.1°
O11	C14	C15	C16	32.0°	0.1°
O11	C14	C15	C17	148.1°	179.8°
O11	C14	C13	C12	0.2°	0.1°
O11	C14	C13	H13	179.8°	180.0°
C13	C14	C15	C16	148.4°	179.8°
C13	C14	C15	C17	31.6°	0.1°
C14	C13	C12	H13	180.0°	180.0°
C14	C13	C12	H12	179.9°	179.8°
C15	C16	C20	H16	180.0°	179.9°
C16	C15	C17	C18	0.0°	0.2°
C15	C16	C20	C19	0.1°	0.1°
C15	C16	C20	C21	180.0°	180.0°
C16	C15	C17	H17	180.0°	179.7°
C17	C15	C16	C20	0.1°	0.3°
C15	C17	C18	H17	180.0°	179.9°
C15	C17	C18	C19	0.1°	0.1°
C17	C15	C16	H16	179.9°	179.8°
C15	C17	C18	H18	179.9°	179.9°
C16	C20	C19	C21	179.9°	179.9°
C16	C20	C19	C18	0.0°	0.2°
C16	C20	C21	O22	0.6°	0.1°
C16	C20	C21	O23	179.3°	180.0°
C16	C20	C19	H19	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.3°
C17	C18	C19	H18	180.0°	180.0°
C17	C18	C19	H19	179.9°	180.0°
C20	C19	C18	H19	180.0°	179.8°
C19	C20	C21	O22	179.2°	180.0°
C19	C20	C21	O23	0.8°	0.0°
C19	C20	C16	H16	179.9°	180.0°
C20	C19	C18	H18	179.9°	179.7°
C18	C19	C20	C21	179.9°	179.7°
C19	C18	C17	H17	179.9°	180.0°
C20	C21	O22	O23	179.9°	180.0°
C21	C20	C16	H16	0.0°	0.1°
C21	C20	C19	H19	0.1°	0.0°
C20	C21	O23	HO23	179.9°	180.0°
O22	C21	O23	HO23	0.0°	0.0°
H1	C1	H1A	H1B	120.0°	120.0°
H1	C1	C2	H2	55.0°	60.0°
H1	C1	C2	H2A	175.6°	180.0°
H1A	C1	C2	H2	175.0°	180.0°
H1A	C1	C2	H2A	64.4°	60.0°
H1B	C1	C2	H2	65.0°	60.0°
H1B	C1	C2	H2A	55.7°	60.0°
H2	C2	C3	H3	178.7°	180.0°
H2	C2	C3	H3A	57.6°	60.0°
H2A	C2	C3	H3	60.7°	60.0°
H2A	C2	C3	H3A	178.2°	180.0°
H17	C17	C18	H18	0.1°	0.0°
H19	C19	C18	H18	0.1°	0.0°
H12	C12	C13	H13	0.0°	0.1°

Definition date:	2008-03-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	2ZK5