AJ8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O17	C15	doub	1.21Å	1.29Å
O16	C15	sing	1.35Å	1.17Å
C15	C14	sing	1.48Å	1.47Å
C14	C13	doub	1.40Å	1.42Å	Aromatic
C14	C18	sing	1.40Å	1.41Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C19	C11	sing	1.40Å	1.43Å	Aromatic
C19	CL	sing	1.74Å	1.74Å
C12	C11	doub	1.39Å	1.41Å	Aromatic
C11	C10	sing	1.48Å	1.49Å
C10	C21	doub	1.40Å	1.45Å	Aromatic
C10	C9	sing	1.39Å	1.38Å	Aromatic
C21	C22	sing	1.36Å	1.36Å	Aromatic
C9	C8	doub	1.39Å	1.41Å	Aromatic
C22	C23	doub	1.40Å	1.42Å	Aromatic
C8	C23	sing	1.41Å	1.42Å	Aromatic
C8	N6	sing	1.38Å	1.38Å
C23	C2	sing	1.46Å	1.47Å
N6	C4	sing	1.34Å	1.33Å
C2	C1	sing	1.51Å	1.57Å
C2	C3	doub	1.36Å	1.36Å
C4	C3	sing	1.41Å	1.45Å
C4	O5	doub	1.22Å	1.24Å
C13	H1	sing	1.08Å	1.08Å
C21	H2	sing	1.08Å	1.08Å
C22	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.08Å	1.08Å
N6	H8	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
O16	H11	sing	0.97Å	0.95Å
C18	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O17	C15	O16	112.0°	120.0°
O17	C15	C14	121.0°	120.0°
O16	C15	C14	126.9°	120.0°
C15	O16	H11	109.5°	117.0°
C15	C14	C13	119.9°	120.0°
C15	C14	C18	116.2°	120.0°
C13	C14	C18	123.9°	120.0°
C14	C13	C12	118.8°	120.0°
C14	C13	H1	120.6°	119.9°
C14	C18	C19	116.8°	120.0°
C14	C18	H12	121.6°	120.0°
C13	C12	C11	118.0°	120.0°
C12	C13	H1	120.6°	120.1°
C13	C12	H10	121.0°	119.9°
C18	C19	C11	120.4°	120.0°
C18	C19	CL	115.8°	120.0°
C19	C18	H12	121.6°	120.0°
C11	C19	CL	123.7°	120.0°
C19	C11	C12	122.0°	120.1°
C19	C11	C10	121.2°	120.0°
C12	C11	C10	116.7°	120.0°
C11	C12	H10	121.0°	120.0°
C11	C10	C21	115.4°	119.8°
C11	C10	C9	123.1°	119.8°
C21	C10	C9	121.5°	120.4°
C10	C21	C22	119.3°	120.4°
C10	C21	H2	120.4°	119.8°
C10	C9	C8	118.1°	119.6°
C10	C9	H9	120.9°	120.2°
C21	C22	C23	120.8°	119.9°
C22	C21	H2	120.4°	119.8°
C21	C22	H3	119.6°	120.1°
C9	C8	C23	121.0°	119.6°
C9	C8	N6	119.1°	120.8°
C8	C9	H9	120.9°	120.2°
C22	C23	C8	119.2°	120.0°
C22	C23	C2	122.9°	121.0°
C23	C22	H3	119.6°	120.0°
C23	C8	N6	119.9°	119.6°
C8	C23	C2	117.9°	119.0°
C8	N6	C4	122.4°	120.9°
C8	N6	H8	118.8°	119.5°
C23	C2	C1	120.9°	120.7°
C23	C2	C3	119.3°	118.6°
N6	C4	C3	120.5°	121.7°
N6	C4	O5	117.6°	119.1°
C4	N6	H8	118.8°	119.6°
C1	C2	C3	119.7°	120.7°
C2	C1	H4	109.5°	109.5°
C2	C1	H5	109.4°	109.4°
C2	C1	H6	109.5°	109.4°
C2	C3	C4	119.9°	120.3°
C2	C3	H7	120.1°	119.9°
C3	C4	O5	121.9°	119.2°
C4	C3	H7	120.0°	119.8°
H4	C1	H5	109.5°	109.4°
H4	C1	H6	109.5°	109.5°
H5	C1	H6	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O17	C15	O16	C14	177.3°	180.0°
O17	C15	C14	C13	161.1°	0.0°
O17	C15	C14	C18	19.8°	180.0°
O17	C15	O16	H11	0.0°	0.1°
O16	C15	C14	C13	16.0°	180.0°
O16	C15	C14	C18	163.2°	0.0°
C15	C14	C13	C18	179.1°	180.0°
C15	C14	C13	C12	179.9°	180.0°
C15	C14	C18	C19	178.9°	180.0°
C15	C14	C13	H1	0.1°	0.3°
C14	C15	O16	H11	177.2°	180.0°
C15	C14	C18	H12	1.1°	0.1°
C14	C13	C12	H1	180.0°	179.8°
C13	C14	C18	C19	0.2°	0.1°
C14	C13	C12	C11	1.2°	0.2°
C14	C13	C12	H10	178.8°	179.7°
C13	C14	C18	H12	179.8°	180.0°
C18	C14	C13	C12	0.9°	0.0°
C14	C18	C19	H12	180.0°	179.9°
C14	C18	C19	C11	0.9°	0.3°
C14	C18	C19	CL	178.8°	180.0°
C18	C14	C13	H1	179.1°	179.8°
C13	C12	C11	C19	0.5°	0.5°
C13	C12	C11	H10	180.0°	179.9°
C13	C12	C11	C10	177.1°	180.0°
C18	C19	C11	CL	177.8°	179.7°
C18	C19	C11	C12	0.6°	0.6°
C18	C19	C11	C10	175.9°	180.0°
C19	C11	C12	C10	176.6°	179.5°
C19	C11	C10	C21	125.0°	130.5°
C19	C11	C10	C9	54.0°	49.6°
C19	C11	C12	H10	179.5°	179.4°
C11	C19	C18	H12	179.1°	179.7°
CL	C19	C11	C12	178.4°	179.8°
CL	C19	C11	C10	1.9°	0.3°
CL	C19	C18	H12	1.2°	0.1°
C12	C11	C10	C21	51.6°	50.0°
C12	C11	C10	C9	129.4°	129.9°
C11	C12	C13	H1	178.8°	180.0°
C11	C10	C21	C9	179.0°	179.9°
C11	C10	C21	C22	179.6°	180.0°
C11	C10	C9	C8	179.4°	179.8°
C11	C10	C21	H2	0.5°	0.1°
C11	C10	C9	H9	0.6°	0.1°
C10	C11	C12	H10	2.9°	0.1°
C10	C21	C22	H2	180.0°	179.9°
C21	C10	C9	C8	0.5°	0.0°
C10	C21	C22	C23	1.5°	0.3°
C10	C21	C22	H3	178.5°	180.0°
C21	C10	C9	H9	179.5°	180.0°
C9	C10	C21	C22	0.6°	0.1°
C10	C9	C8	H9	180.0°	180.0°
C10	C9	C8	C23	1.4°	0.0°
C10	C9	C8	N6	179.6°	179.8°
C9	C10	C21	H2	179.4°	180.0°
C21	C22	C23	H3	180.0°	179.7°
C21	C22	C23	C8	2.3°	0.3°
C21	C22	C23	C2	178.2°	179.8°
C9	C8	C23	C22	2.2°	0.2°
C9	C8	C23	N6	178.2°	179.8°
C9	C8	C23	C2	178.3°	180.0°
C9	C8	N6	C4	178.7°	179.8°
C9	C8	N6	H8	1.3°	0.2°
C22	C23	C8	C2	179.5°	179.8°
C22	C23	C8	N6	179.6°	180.0°
C22	C23	C2	C1	1.6°	0.2°
C22	C23	C2	C3	176.8°	179.7°
C23	C22	C21	H2	178.5°	179.8°
C23	C8	N6	C4	3.0°	0.0°
C8	C23	C2	C1	179.0°	180.0°
C8	C23	C2	C3	2.6°	0.4°
C8	C23	C22	H3	177.7°	180.0°
C23	C8	N6	H8	177.0°	180.0°
C23	C8	C9	H9	178.6°	180.0°
N6	C8	C23	C2	0.1°	0.2°
C8	N6	C4	H8	180.0°	180.0°
C8	N6	C4	C3	3.2°	0.0°
C8	N6	C4	O5	175.3°	179.7°
N6	C8	C9	H9	0.4°	0.2°
C23	C2	C1	C3	178.4°	179.5°
C23	C2	C3	C4	2.6°	0.4°
C2	C23	C22	H3	1.8°	0.1°
C23	C2	C1	H4	180.0°	179.5°
C23	C2	C1	H5	60.0°	60.5°
C23	C2	C1	H6	60.0°	59.5°
C23	C2	C3	H7	177.4°	179.6°
N6	C4	C3	C2	0.3°	0.2°
N6	C4	C3	O5	178.4°	179.8°
N6	C4	C3	H7	179.7°	179.8°
C1	C2	C3	C4	179.0°	179.9°
C2	C1	H4	H5	120.0°	119.9°
C2	C1	H4	H6	120.0°	120.0°
C2	C1	H5	H6	120.0°	120.0°
C1	C2	C3	H7	1.0°	0.0°
C2	C3	C4	H7	180.0°	180.0°
C2	C3	C4	O5	178.1°	179.9°
C3	C2	C1	H4	1.6°	0.0°
C3	C2	C1	H5	118.4°	120.0°
C3	C2	C1	H6	121.7°	120.0°
C3	C4	N6	H8	176.8°	180.0°
O5	C4	C3	H7	1.8°	0.0°
O5	C4	N6	H8	4.7°	0.3°
H1	C13	C12	H10	1.2°	0.1°
H2	C21	C22	H3	1.5°	0.1°
H4	C1	H5	H6	120.0°	120.0°

Release date:	2013-06-26
Definition date:	2013-02-22
Last modified:	2013-06-21
Release status:	REL
Processing site:	PDBJ
Derived from:	4J3M