D28

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.48Å	1.48Å	Aromatic
C1	N3	sing	1.33Å	1.33Å	Aromatic
C1	C4	doub	1.36Å	1.36Å	Aromatic
C2	C5	sing	1.40Å	1.40Å	Aromatic
C2	C6	doub	1.39Å	1.39Å	Aromatic
N3	C7	doub	1.32Å	1.32Å	Aromatic
C4	S8	sing	1.79Å	1.79Å	Aromatic
C5	C9	doub	1.37Å	1.37Å	Aromatic
C6	C10	sing	1.38Å	1.38Å	Aromatic
C7	S8	sing	1.79Å	1.79Å	Aromatic
C7	N11	sing	1.40Å	1.40Å
C9	C12	sing	1.38Å	1.38Å	Aromatic
C9	C13	sing	1.51Å	1.51Å
C10	C12	doub	1.39Å	1.39Å	Aromatic
N11	C14	sing	1.40Å	1.40Å
C12	F15	sing	1.35Å	1.35Å
C14	C16	sing	1.39Å	1.39Å	Aromatic
C14	C17	doub	1.40Å	1.40Å	Aromatic
C16	C18	doub	1.38Å	1.38Å	Aromatic
C17	C19	sing	1.38Å	1.38Å	Aromatic
C18	C20	sing	1.41Å	1.41Å	Aromatic
C18	O21	sing	1.36Å	1.36Å
C19	C20	doub	1.41Å	1.41Å	Aromatic
C20	C22	sing	1.48Å	1.48Å
C22	O23	sing	1.35Å	1.35Å
C22	O24	doub	1.22Å	1.22Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
N11	H11	sing	1.00Å	1.00Å
C13	H131	sing	1.10Å	1.10Å
C13	H132	sing	1.10Å	1.10Å
C13	H133	sing	1.10Å	1.10Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
O21	H21	sing	0.95Å	0.95Å
O23	H23	sing	0.95Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N3	118.6°	118.6°
C2	C1	C4	122.0°	122.0°
C1	C2	C5	121.4°	121.4°
C1	C2	C6	118.7°	118.7°
N3	C1	C4	119.4°	119.4°
C1	N3	C7	122.5°	122.5°
C1	C4	S8	99.7°	99.7°
C1	C4	H4	130.2°	130.2°
C5	C2	C6	119.9°	119.9°
C2	C5	C9	120.7°	120.7°
C2	C5	H5	119.7°	119.7°
C2	C6	C10	119.2°	119.2°
C2	C6	H6	120.4°	120.4°
N3	C7	S8	99.7°	99.7°
N3	C7	N11	126.9°	126.9°
C4	S8	C7	98.7°	98.7°
S8	C4	H4	130.2°	130.2°
C5	C9	C12	119.0°	119.0°
C5	C9	C13	120.4°	120.4°
C9	C5	H5	119.7°	119.7°
C6	C10	C12	120.3°	120.3°
C10	C6	H6	120.4°	120.4°
C6	C10	H10	119.8°	119.8°
S8	C7	N11	133.4°	133.4°
C7	N11	C14	129.9°	129.9°
C7	N11	H11	115.0°	115.0°
C12	C9	C13	120.6°	120.6°
C9	C12	C10	121.0°	121.0°
C9	C12	F15	120.1°	120.1°
C9	C13	H131	109.5°	109.5°
C9	C13	H132	109.4°	109.5°
C9	C13	H133	109.4°	109.4°
C10	C12	F15	118.9°	118.9°
C12	C10	H10	119.9°	119.9°
N11	C14	C16	115.3°	115.3°
N11	C14	C17	125.0°	125.0°
C14	N11	H11	115.1°	115.1°
C16	C14	C17	119.7°	119.7°
C14	C16	C18	121.0°	121.0°
C14	C16	H16	119.5°	119.5°
C14	C17	C19	120.2°	120.2°
C14	C17	H17	119.9°	119.9°
C16	C18	C20	119.6°	119.6°
C16	C18	O21	119.7°	119.7°
C18	C16	H16	119.5°	119.5°
C17	C19	C20	120.3°	120.3°
C19	C17	H17	119.9°	119.9°
C17	C19	H19	119.8°	119.8°
C20	C18	O21	120.7°	120.7°
C18	C20	C19	119.3°	119.3°
C18	C20	C22	118.5°	118.5°
C18	O21	H21	109.5°	109.5°
C19	C20	C22	122.2°	122.2°
C20	C19	H19	119.9°	119.9°
C20	C22	O23	119.4°	119.4°
C20	C22	O24	120.9°	120.9°
O23	C22	O24	119.7°	119.7°
C22	O23	H23	109.5°	109.5°
H131	C13	H132	109.4°	109.5°
H131	C13	H133	109.5°	109.5°
H132	C13	H133	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N3	C4	180.0°	180.0°
C1	C2	C5	C6	179.1°	179.1°
C2	C1	N3	C7	179.6°	179.6°
C2	C1	C4	S8	179.9°	179.9°
C1	C2	C5	C9	179.2°	179.2°
C1	C2	C6	C10	179.3°	179.3°
C2	C1	C4	H4	0.1°	0.1°
C1	C2	C5	H5	0.8°	0.8°
C1	C2	C6	H6	0.7°	0.7°
N3	C1	C2	C5	142.0°	142.0°
N3	C1	C2	C6	37.1°	37.1°
N3	C1	C4	S8	0.1°	0.1°
C1	N3	C7	S8	0.6°	0.6°
C1	N3	C7	N11	179.8°	179.8°
N3	C1	C4	H4	179.9°	179.9°
C4	C1	C2	C5	38.0°	38.0°
C4	C1	C2	C6	142.9°	142.9°
C4	C1	N3	C7	0.4°	0.4°
C1	C4	S8	H4	180.0°	180.0°
C1	C4	S8	C7	0.4°	0.4°
C2	C5	C9	H5	180.0°	180.0°
C5	C2	C6	C10	0.1°	0.1°
C2	C5	C9	C12	0.1°	0.1°
C2	C5	C9	C13	179.9°	179.9°
C5	C2	C6	H6	179.9°	179.9°
C6	C2	C5	C9	0.1°	0.1°
C2	C6	C10	H6	180.0°	180.0°
C2	C6	C10	C12	0.1°	0.1°
C6	C2	C5	H5	179.9°	179.9°
C2	C6	C10	H10	179.9°	179.9°
N3	C7	S8	C4	0.6°	0.6°
N3	C7	S8	N11	179.6°	179.6°
N3	C7	N11	C14	162.8°	162.8°
N3	C7	N11	H11	17.2°	17.2°
C4	S8	C7	N11	179.9°	179.9°
C5	C9	C12	C13	179.9°	179.9°
C5	C9	C12	C10	0.1°	0.1°
C5	C9	C12	F15	179.5°	179.5°
C5	C9	C13	H131	127.6°	127.6°
C5	C9	C13	H132	112.4°	112.4°
C5	C9	C13	H133	7.6°	7.6°
C6	C10	C12	C9	0.1°	0.1°
C6	C10	C12	H10	180.0°	180.0°
C6	C10	C12	F15	179.5°	179.5°
S8	C7	N11	C14	17.8°	17.8°
C7	S8	C4	H4	179.6°	179.6°
S8	C7	N11	H11	162.2°	162.2°
C7	N11	C14	H11	180.0°	180.0°
C7	N11	C14	C16	166.5°	166.5°
C7	N11	C14	C17	13.6°	13.6°
C9	C12	C10	F15	179.4°	179.4°
C12	C9	C5	H5	179.9°	179.9°
C9	C12	C10	H10	179.9°	179.9°
C12	C9	C13	H131	52.3°	52.3°
C12	C9	C13	H132	67.6°	67.7°
C12	C9	C13	H133	172.4°	172.4°
C13	C9	C12	C10	179.8°	179.8°
C13	C9	C12	F15	0.4°	0.4°
C13	C9	C5	H5	0.1°	0.1°
C9	C13	H131	H132	120.0°	120.0°
C9	C13	H131	H133	120.0°	120.0°
C9	C13	H132	H133	120.0°	119.9°
C12	C10	C6	H6	179.9°	179.9°
N11	C14	C16	C17	179.9°	179.9°
N11	C14	C16	C18	179.9°	179.9°
N11	C14	C17	C19	179.8°	179.8°
N11	C14	C16	H16	0.1°	0.1°
N11	C14	C17	H17	0.2°	0.2°
F15	C12	C10	H10	0.4°	0.4°
C14	C16	C18	H16	180.0°	180.0°
C16	C14	C17	C19	0.3°	0.3°
C14	C16	C18	C20	0.1°	0.1°
C14	C16	C18	O21	179.8°	179.8°
C16	C14	N11	H11	13.5°	13.5°
C16	C14	C17	H17	179.7°	179.7°
C17	C14	C16	C18	0.2°	0.2°
C14	C17	C19	H17	180.0°	180.0°
C14	C17	C19	C20	0.3°	0.3°
C17	C14	N11	H11	166.4°	166.4°
C17	C14	C16	H16	179.8°	179.8°
C14	C17	C19	H19	179.7°	179.7°
C16	C18	C20	O21	179.9°	179.9°
C16	C18	C20	C19	0.1°	0.1°
C16	C18	C20	C22	180.0°	180.0°
C16	C18	O21	H21	176.2°	176.2°
C17	C19	C20	C18	0.2°	0.2°
C17	C19	C20	H19	180.0°	180.0°
C17	C19	C20	C22	179.9°	179.9°
C18	C20	C19	C22	179.9°	179.9°
C18	C20	C22	O23	77.5°	77.5°
C18	C20	C22	O24	101.7°	101.7°
C20	C18	C16	H16	179.9°	179.9°
C18	C20	C19	H19	179.8°	179.8°
C20	C18	O21	H21	3.7°	3.7°
O21	C18	C20	C19	179.8°	179.8°
O21	C18	C20	C22	0.1°	0.1°
O21	C18	C16	H16	0.2°	0.2°
C19	C20	C22	O23	102.4°	102.4°
C19	C20	C22	O24	78.4°	78.4°
C20	C19	C17	H17	179.7°	179.7°
C20	C22	O23	O24	179.2°	179.2°
C22	C20	C19	H19	0.1°	0.1°
C20	C22	O23	H23	179.1°	179.1°
O24	C22	O23	H23	0.0°	0.0°
H6	C6	C10	H10	0.1°	0.1°
H131	C13	H132	H133	120.0°	120.0°
H17	C17	C19	H19	0.3°	0.3°

Definition date:	2007-09-28
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2VD1