452

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.51Å
C1	H11	sing	1.09Å	1.10Å
C1	H12A	sing	1.09Å	1.10Å
C1	H13A	sing	1.09Å	1.10Å
C2	C3	sing	1.47Å	1.53Å
C2	O1	doub	1.21Å	1.26Å
C3	C4	doub	1.40Å	1.45Å	Aromatic
C3	C8	sing	1.41Å	1.45Å	Aromatic
C4	C5	sing	1.38Å	1.44Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	F1	sing	1.35Å	1.37Å
C5	C6	doub	1.39Å	1.43Å	Aromatic
C6	CL1	sing	1.74Å	1.72Å
C6	C7	sing	1.38Å	1.41Å	Aromatic
C7	C8	doub	1.39Å	1.46Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	N1	sing	1.39Å	1.43Å
N1	C9	sing	1.46Å	1.48Å
N1	HN1	sing	0.97Å	1.00Å
C9	C10	sing	1.51Å	1.54Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C10	O2	doub	1.21Å	1.22Å
C10	N2	sing	1.35Å	1.40Å
N2	C11	sing	1.39Å	1.45Å
N2	HN2	sing	0.97Å	1.00Å
C11	C12	doub	1.39Å	1.45Å	Aromatic
C11	C16	sing	1.40Å	1.46Å	Aromatic
C12	C13	sing	1.38Å	1.41Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C14	doub	1.39Å	1.41Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	sing	1.38Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	doub	1.40Å	1.44Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C17	sing	1.47Å	1.52Å
C17	O4	doub	1.22Å	1.27Å
C17	O3	sing	1.35Å	1.28Å
O3	HO3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	H11	109.5°	109.4°
C2	C1	H12A	109.5°	109.5°
C2	C1	H13A	109.5°	109.5°
C1	C2	C3	119.0°	120.0°
C1	C2	O1	120.5°	120.0°
H11	C1	H12A	109.5°	109.4°
H11	C1	H13A	109.5°	109.5°
H12A	C1	H13A	109.5°	109.5°
C3	C2	O1	120.4°	119.9°
C2	C3	C4	119.0°	120.2°
C2	C3	C8	120.9°	120.3°
C4	C3	C8	120.1°	119.6°
C3	C4	C5	120.6°	119.8°
C3	C4	H4	119.7°	120.1°
C3	C8	C7	116.8°	119.7°
C3	C8	N1	120.0°	120.1°
C5	C4	H4	119.7°	120.1°
C4	C5	F1	119.1°	119.8°
C4	C5	C6	119.8°	120.3°
F1	C5	C6	121.1°	119.9°
C5	C6	CL1	122.0°	119.8°
C5	C6	C7	119.3°	120.4°
CL1	C6	C7	118.8°	119.8°
C6	C7	C8	123.5°	120.1°
C6	C7	H7	118.3°	119.9°
C8	C7	H7	118.2°	119.9°
C7	C8	N1	123.2°	120.2°
C8	N1	C9	128.3°	120.0°
C8	N1	HN1	103.6°	120.0°
C9	N1	HN1	103.6°	120.0°
N1	C9	C10	112.7°	109.5°
N1	C9	H91	108.4°	109.5°
N1	C9	H92	107.7°	109.5°
C10	C9	H91	108.4°	109.5°
C10	C9	H92	107.7°	109.4°
C9	C10	O2	119.5°	119.9°
C9	C10	N2	113.2°	120.0°
H91	C9	H92	112.0°	109.4°
O2	C10	N2	127.2°	120.0°
C10	N2	C11	130.1°	120.0°
C10	N2	HN2	114.9°	120.0°
C11	N2	HN2	114.9°	120.0°
N2	C11	C12	122.8°	120.1°
N2	C11	C16	119.6°	120.2°
C12	C11	C16	117.5°	119.7°
C11	C12	C13	121.9°	120.1°
C11	C12	H12	119.1°	120.0°
C11	C16	C15	118.7°	119.6°
C11	C16	C17	124.0°	120.2°
C13	C12	H12	119.0°	119.9°
C12	C13	C14	120.2°	120.4°
C12	C13	H13	119.9°	119.8°
C14	C13	H13	119.9°	119.8°
C13	C14	C15	120.2°	120.3°
C13	C14	H14	119.9°	119.8°
C15	C14	H14	119.9°	119.8°
C14	C15	C16	121.5°	120.0°
C14	C15	H15	119.2°	120.0°
C16	C15	H15	119.2°	120.1°
C15	C16	C17	117.4°	120.2°
C16	C17	O4	117.5°	120.0°
C16	C17	O3	117.0°	120.0°
O4	C17	O3	125.5°	119.9°
C17	O3	HO3	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	H11	H12A	120.0°	120.0°
C2	C1	H11	H13A	120.0°	120.0°
C2	C1	H12A	H13A	120.0°	120.1°
C1	C2	C3	O1	178.8°	179.9°
C1	C2	C3	C4	10.5°	5.7°
C1	C2	C3	C8	169.8°	174.0°
H11	C1	H12A	H13A	120.0°	120.0°
H11	C1	C2	C3	119.3°	90.0°
H11	C1	C2	O1	59.4°	90.1°
H12A	C1	C2	C3	120.7°	150.0°
H12A	C1	C2	O1	60.5°	29.9°
H13A	C1	C2	C3	0.6°	29.9°
H13A	C1	C2	O1	179.4°	150.0°
C2	C3	C4	C8	179.7°	179.8°
C2	C3	C4	C5	179.5°	180.0°
C2	C3	C4	H4	0.6°	0.0°
C2	C3	C8	C7	179.7°	179.7°
C2	C3	C8	N1	0.1°	0.0°
O1	C2	C3	C4	170.7°	174.4°
O1	C2	C3	C8	9.0°	5.9°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	F1	179.9°	180.0°
C3	C4	C5	C6	0.3°	0.0°
C4	C3	C8	C7	0.6°	0.5°
C4	C3	C8	N1	179.6°	179.8°
C8	C3	C4	C5	0.8°	0.3°
C8	C3	C4	H4	179.1°	179.8°
C3	C8	C7	C6	0.1°	0.5°
C3	C8	C7	N1	179.8°	179.7°
C3	C8	C7	H7	179.9°	179.7°
C3	C8	N1	C9	177.9°	174.7°
C3	C8	N1	HN1	57.9°	5.2°
C4	C5	F1	C6	179.6°	180.0°
C4	C5	C6	CL1	179.0°	180.0°
C4	C5	C6	C7	0.4°	0.0°
H4	C4	C5	F1	0.1°	0.1°
H4	C4	C5	C6	179.7°	180.0°
F1	C5	C6	CL1	1.4°	0.0°
F1	C5	C6	C7	179.2°	180.0°
C5	C6	CL1	C7	179.4°	180.0°
C5	C6	C7	C8	0.6°	0.2°
C5	C6	C7	H7	179.3°	179.9°
CL1	C6	C7	C8	178.8°	179.7°
CL1	C6	C7	H7	1.2°	0.1°
C6	C7	C8	H7	180.0°	179.8°
C6	C7	C8	N1	179.7°	179.8°
C7	C8	N1	C9	2.3°	5.6°
C7	C8	N1	HN1	122.3°	174.4°
H7	C7	C8	N1	0.3°	0.0°
C8	N1	C9	HN1	120.0°	179.9°
C8	N1	C9	C10	78.7°	180.0°
C8	N1	C9	H91	41.3°	60.0°
C8	N1	C9	H92	162.7°	60.0°
N1	C9	C10	H91	120.0°	120.0°
N1	C9	C10	H92	118.6°	120.0°
N1	C9	H91	H92	118.7°	120.0°
N1	C9	C10	O2	177.5°	0.0°
N1	C9	C10	N2	3.7°	180.0°
HN1	N1	C9	C10	161.3°	0.0°
HN1	N1	C9	H91	78.7°	120.0°
HN1	N1	C9	H92	42.7°	120.0°
C10	C9	H91	H92	118.7°	119.9°
C9	C10	O2	N2	178.6°	180.0°
C9	C10	N2	C11	178.7°	175.7°
C9	C10	N2	HN2	1.4°	4.4°
H91	C9	C10	O2	57.5°	120.0°
H91	C9	C10	N2	123.8°	60.0°
H92	C9	C10	O2	63.9°	120.0°
H92	C9	C10	N2	114.8°	60.0°
O2	C10	N2	C11	2.7°	4.3°
O2	C10	N2	HN2	177.3°	175.6°
C10	N2	C11	HN2	180.0°	180.0°
C10	N2	C11	C12	19.7°	35.4°
C10	N2	C11	C16	161.5°	144.3°
N2	C11	C12	C16	178.9°	179.7°
N2	C11	C12	C13	179.8°	180.0°
N2	C11	C12	H12	0.2°	0.1°
N2	C11	C16	C15	179.7°	179.8°
N2	C11	C16	C17	0.1°	0.1°
HN2	N2	C11	C12	160.4°	144.6°
HN2	N2	C11	C16	18.5°	35.8°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.4°	0.0°
C11	C12	C13	H13	179.6°	179.9°
C12	C11	C16	C15	0.8°	0.5°
C12	C11	C16	C17	179.1°	179.7°
C16	C11	C12	C13	0.9°	0.3°
C16	C11	C12	H12	179.1°	179.7°
C11	C16	C15	C14	0.3°	0.5°
C11	C16	C15	C17	179.8°	179.7°
C11	C16	C15	H15	179.8°	179.7°
C11	C16	C17	O4	7.1°	4.8°
C11	C16	C17	O3	173.2°	175.2°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	0.1°	0.1°
C12	C13	C14	H14	179.8°	180.0°
H12	C12	C13	C14	179.6°	179.9°
H12	C12	C13	H13	0.4°	0.1°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.2°	0.1°
C13	C14	C15	H15	179.8°	180.0°
H13	C13	C14	C15	179.9°	180.0°
H13	C13	C14	H14	0.2°	0.1°
C14	C15	C16	H15	180.0°	179.8°
C14	C15	C16	C17	179.6°	179.8°
H14	C14	C15	C16	179.7°	179.8°
H14	C14	C15	H15	0.3°	0.1°
C15	C16	C17	O4	172.7°	175.0°
C15	C16	C17	O3	6.9°	5.1°
H15	C15	C16	C17	0.4°	0.0°
C16	C17	O4	O3	179.6°	179.9°
C16	C17	O3	HO3	179.6°	180.0°
O4	C17	O3	HO3	0.0°	0.0°

Definition date:	2007-06-28
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB