MRA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.41Å	Aromatic
C1	C6	sing	1.40Å	1.40Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	F3	sing	1.35Å	1.35Å
C2	C3	sing	1.39Å	1.41Å	Aromatic
C3	N1	sing	1.40Å	1.40Å
C3	C4	doub	1.39Å	1.43Å	Aromatic
C4	C5	sing	1.38Å	1.41Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	doub	1.40Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	C7	sing	1.43Å	1.44Å
C7	C8	trip	1.17Å	1.19Å
C8	H8	sing	1.05Å	1.06Å
N1	C9	sing	1.39Å	1.39Å
N1	HN1	sing	0.97Å	1.00Å
C9	C14	doub	1.39Å	1.41Å	Aromatic
C9	C10	sing	1.40Å	1.44Å	Aromatic
C10	C15	sing	1.47Å	1.47Å
C10	C11	doub	1.40Å	1.42Å	Aromatic
C11	C12	sing	1.38Å	1.41Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	doub	1.39Å	1.39Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C14	sing	1.38Å	1.38Å	Aromatic
C13	F2	sing	1.35Å	1.33Å
C14	F1	sing	1.35Å	1.33Å
C15	O1	doub	1.22Å	1.22Å
C15	N2	sing	1.35Å	1.35Å
N2	O2	sing	1.42Å	1.43Å
N2	HN2	sing	0.97Å	1.00Å
O2	C16	sing	1.43Å	1.44Å
C16	C17	sing	1.53Å	1.53Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	O3	sing	1.43Å	1.41Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.7°	119.9°
C2	C1	H1	120.6°	120.1°
C1	C2	F3	119.1°	120.0°
C1	C2	C3	122.6°	120.1°
C6	C1	H1	120.6°	120.0°
C1	C6	C5	120.6°	119.9°
C1	C6	C7	119.3°	120.1°
F3	C2	C3	118.3°	119.9°
C2	C3	N1	115.6°	120.0°
C2	C3	C4	117.3°	120.1°
N1	C3	C4	127.2°	120.0°
C3	N1	C9	131.1°	120.0°
C3	N1	HN1	114.4°	120.0°
C3	C4	C5	120.8°	120.1°
C3	C4	H4	119.6°	120.0°
C5	C4	H4	119.6°	119.9°
C4	C5	C6	120.0°	120.0°
C4	C5	H5	120.0°	120.0°
C6	C5	H5	120.0°	120.0°
C5	C6	C7	120.0°	120.1°
C6	C7	C8	178.5°	180.0°
C7	C8	H8	180.0°	180.0°
C9	N1	HN1	114.5°	120.0°
N1	C9	C14	122.2°	120.2°
N1	C9	C10	120.1°	120.2°
C14	C9	C10	117.7°	119.6°
C9	C14	C13	121.7°	120.1°
C9	C14	F1	120.3°	120.0°
C9	C10	C15	120.0°	120.2°
C9	C10	C11	119.6°	119.7°
C15	C10	C11	120.3°	120.2°
C10	C15	O1	121.6°	120.0°
C10	C15	N2	118.2°	120.0°
C10	C11	C12	120.6°	120.0°
C10	C11	H11	119.7°	120.0°
C12	C11	H11	119.7°	120.0°
C11	C12	C13	119.0°	120.4°
C11	C12	H12	120.5°	119.8°
C13	C12	H12	120.5°	119.8°
C12	C13	C14	121.4°	120.3°
C12	C13	F2	119.2°	119.9°
C14	C13	F2	119.5°	119.9°
C13	C14	F1	118.0°	120.0°
O1	C15	N2	120.2°	120.0°
C15	N2	O2	121.3°	120.0°
C15	N2	HN2	119.4°	120.0°
O2	N2	HN2	119.4°	120.0°
N2	O2	C16	116.4°	114.0°
O2	C16	C17	114.6°	109.5°
O2	C16	H161	107.8°	109.5°
O2	C16	H162	106.6°	109.5°
C17	C16	H161	107.8°	109.5°
C17	C16	H162	106.6°	109.4°
C16	C17	O3	112.4°	109.4°
C16	C17	H171	108.5°	109.4°
C16	C17	H172	107.8°	109.5°
H161	C16	H162	113.6°	109.5°
O3	C17	H171	108.5°	109.5°
O3	C17	H172	107.8°	109.5°
C17	O3	HO3	109.5°	114.0°
H171	C17	H172	111.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.8°
C1	C2	F3	C3	179.8°	179.9°
C1	C2	C3	N1	179.5°	180.0°
C1	C2	C3	C4	0.5°	0.1°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	C7	179.5°	180.0°
C6	C1	C2	F3	179.8°	180.0°
C6	C1	C2	C3	0.0°	0.1°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	C7	179.8°	180.0°
C1	C6	C5	H5	179.8°	179.9°
C1	C6	C7	C8	123.2°	49.6°
H1	C1	C2	F3	0.2°	0.2°
H1	C1	C2	C3	180.0°	179.7°
H1	C1	C6	C5	179.7°	179.8°
H1	C1	C6	C7	0.5°	0.2°
F3	C2	C3	N1	0.3°	0.1°
F3	C2	C3	C4	179.8°	180.0°
C2	C3	N1	C4	179.9°	179.9°
C2	C3	C4	C5	0.6°	0.1°
C2	C3	C4	H4	179.4°	180.0°
C2	C3	N1	C9	179.7°	174.6°
C2	C3	N1	HN1	0.3°	5.4°
N1	C3	C4	C5	179.4°	180.0°
N1	C3	C4	H4	0.6°	0.0°
C3	N1	C9	HN1	180.0°	180.0°
C3	N1	C9	C14	52.4°	82.7°
C3	N1	C9	C10	128.1°	97.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.3°	0.1°
C3	C4	C5	H5	179.7°	180.0°
C4	C3	N1	C9	0.3°	5.5°
C4	C3	N1	HN1	179.7°	174.5°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C7	179.6°	180.0°
H4	C4	C5	C6	179.7°	180.0°
H4	C4	C5	H5	0.3°	0.1°
C5	C6	C7	C8	56.5°	130.4°
H5	C5	C6	C7	0.4°	0.1°
C6	C7	C8	H8	55.0°	168.9°
N1	C9	C14	C10	179.5°	179.7°
N1	C9	C10	C15	1.4°	0.0°
N1	C9	C10	C11	179.6°	180.0°
N1	C9	C14	C13	179.3°	179.7°
N1	C9	C14	F1	0.6°	0.0°
HN1	N1	C9	C14	127.6°	97.2°
HN1	N1	C9	C10	51.9°	83.1°
C14	C9	C10	C15	178.1°	179.7°
C14	C9	C10	C11	0.9°	0.3°
C9	C14	C13	C12	0.7°	0.6°
C9	C14	C13	F1	179.9°	179.7°
C9	C14	C13	F2	179.4°	179.7°
C9	C10	C15	C11	179.1°	180.0°
C9	C10	C11	C12	0.1°	0.0°
C9	C10	C11	H11	179.9°	180.0°
C10	C9	C14	C13	1.2°	0.6°
C10	C9	C14	F1	178.9°	179.7°
C9	C10	C15	O1	17.7°	4.7°
C9	C10	C15	N2	163.9°	175.2°
C15	C10	C11	C12	179.0°	180.0°
C15	C10	C11	H11	1.0°	0.0°
C10	C15	O1	N2	178.4°	180.0°
C10	C15	N2	O2	178.5°	180.0°
C10	C15	N2	HN2	1.5°	0.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.5°	0.0°
C10	C11	C12	H12	179.5°	179.9°
C11	C10	C15	O1	161.4°	175.2°
C11	C10	C15	N2	17.0°	4.8°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.2°	0.4°
C11	C12	C13	F2	179.7°	180.0°
H11	C11	C12	C13	179.5°	179.9°
H11	C11	C12	H12	0.5°	0.0°
C12	C13	C14	F2	180.0°	179.6°
C12	C13	C14	F1	179.5°	179.7°
H12	C12	C13	C14	179.8°	179.7°
H12	C12	C13	F2	0.3°	0.1°
F2	C13	C14	F1	0.5°	0.0°
O1	C15	N2	O2	0.1°	0.0°
O1	C15	N2	HN2	179.9°	180.0°
C15	N2	O2	HN2	180.0°	180.0°
C15	N2	O2	C16	71.8°	180.0°
N2	O2	C16	C17	145.6°	180.0°
N2	O2	C16	H161	25.6°	60.0°
N2	O2	C16	H162	96.7°	60.0°
HN2	N2	O2	C16	108.2°	0.0°
O2	C16	C17	H161	120.0°	120.1°
O2	C16	C17	H162	117.7°	120.0°
O2	C16	H161	H162	117.9°	120.0°
O2	C16	C17	O3	19.4°	65.0°
O2	C16	C17	H171	139.4°	175.0°
O2	C16	C17	H172	99.3°	55.0°
C17	C16	H161	H162	117.9°	120.0°
C16	C17	O3	H171	120.0°	120.0°
C16	C17	O3	H172	118.7°	120.0°
C16	C17	H171	H172	118.8°	120.0°
C16	C17	O3	HO3	35.7°	180.0°
H161	C16	C17	O3	100.6°	55.0°
H161	C16	C17	H171	19.4°	65.0°
H161	C16	C17	H172	140.7°	175.0°
H162	C16	C17	O3	137.1°	175.0°
H162	C16	C17	H171	102.9°	55.0°
H162	C16	C17	H172	18.4°	65.0°
O3	C17	H171	H172	118.8°	120.1°
H171	C17	O3	HO3	84.3°	60.0°
H172	C17	O3	HO3	154.4°	60.0°

Definition date:	2007-05-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB