TPF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C1	sing	1.43Å	1.44Å
O	HO	sing	0.97Å	0.95Å
C1	C2	sing	1.53Å	1.56Å
C1	C5	sing	1.53Å	1.54Å
C1	C8	sing	1.51Å	1.58Å
C2	N1	sing	1.46Å	1.48Å
C2	HC21	sing	1.09Å	1.12Å
C2	HC22	sing	1.09Å	1.11Å
C5	N4	sing	1.46Å	1.45Å
C5	HC51	sing	1.09Å	1.12Å
C5	HC52	sing	1.09Å	1.11Å
C8	C9	doub	1.38Å	1.43Å	Aromatic
C8	C13	sing	1.38Å	1.45Å	Aromatic
N1	C3	sing	1.34Å	1.35Å	Aromatic
N1	N3	sing	1.40Å	1.42Å	Aromatic
C3	N2	doub	1.31Å	1.32Å	Aromatic
C3	HC3	sing	1.08Å	1.10Å
N3	C4	doub	1.31Å	1.31Å	Aromatic
N2	C4	sing	1.33Å	1.33Å	Aromatic
C4	HC4	sing	1.08Å	1.10Å
N4	C6	sing	1.34Å	1.34Å	Aromatic
N4	N6	sing	1.40Å	1.40Å	Aromatic
C6	N5	doub	1.31Å	1.30Å	Aromatic
C6	HC6	sing	1.08Å	1.10Å
N6	C7	doub	1.31Å	1.30Å	Aromatic
N5	C7	sing	1.33Å	1.33Å	Aromatic
C7	HC7	sing	1.08Å	1.10Å
C9	C10	sing	1.38Å	1.42Å	Aromatic
C9	HC9	sing	1.08Å	1.10Å
C13	C12	doub	1.38Å	1.42Å	Aromatic
C13	F2	sing	1.35Å	1.34Å
C10	C11	doub	1.39Å	1.42Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	F1	sing	1.35Å	1.36Å
C11	C12	sing	1.38Å	1.41Å	Aromatic
C12	H12	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O	HO	107.4°	106.9°
O	C1	C2	107.5°	109.5°
O	C1	C5	108.5°	109.5°
O	C1	C8	108.2°	109.4°
C2	C1	C5	110.1°	109.5°
C2	C1	C8	110.2°	109.5°
C1	C2	N1	111.6°	109.5°
C1	C2	HC21	111.4°	109.5°
C1	C2	HC22	111.4°	109.5°
C5	C1	C8	112.2°	109.5°
C1	C5	N4	111.5°	109.5°
C1	C5	HC51	111.5°	109.5°
C1	C5	HC52	111.5°	109.5°
C1	C8	C9	119.6°	120.0°
C1	C8	C13	122.3°	120.0°
N1	C2	HC21	111.4°	109.5°
N1	C2	HC22	111.4°	109.4°
C2	N1	C3	127.6°	126.9°
C2	N1	N3	126.6°	126.8°
HC21	C2	HC22	99.0°	109.5°
N4	C5	HC51	111.5°	109.5°
N4	C5	HC52	111.4°	109.5°
C5	N4	C6	128.1°	126.8°
C5	N4	N6	125.5°	126.9°
HC51	C5	HC52	98.9°	109.5°
C9	C8	C13	118.0°	120.0°
C8	C9	C10	120.8°	120.0°
C8	C9	HC9	119.9°	119.9°
C8	C13	C12	120.3°	120.0°
C8	C13	F2	121.2°	120.0°
C3	N1	N3	105.8°	106.3°
N1	C3	N2	108.3°	108.2°
N1	C3	HC3	126.6°	125.9°
N1	N3	C4	107.2°	106.8°
N2	C3	HC3	125.0°	125.9°
C3	N2	C4	109.9°	109.8°
N3	C4	N2	108.8°	109.0°
N3	C4	HC4	125.0°	125.5°
N2	C4	HC4	126.2°	125.5°
C6	N4	N6	106.5°	106.4°
N4	C6	N5	107.9°	108.1°
N4	C6	HC6	127.3°	126.0°
N4	N6	C7	106.7°	106.8°
N5	C6	HC6	124.9°	125.9°
C6	N5	C7	110.0°	109.8°
N6	C7	N5	108.9°	108.9°
N6	C7	HC7	124.5°	125.6°
N5	C7	HC7	126.6°	125.5°
C10	C9	HC9	119.3°	120.0°
C9	C10	C11	120.6°	120.1°
C9	C10	H10	119.6°	119.9°
C12	C13	F2	118.4°	120.0°
C13	C12	C11	120.4°	120.0°
C13	C12	H12	120.0°	120.0°
C11	C10	H10	119.8°	120.0°
C10	C11	F1	120.1°	120.0°
C10	C11	C12	119.8°	119.9°
F1	C11	C12	120.1°	120.0°
C11	C12	H12	119.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C1	C2	C5	118.0°	120.0°
O	C1	C2	C8	117.7°	119.9°
O	C1	C5	C8	119.5°	119.9°
O	C1	C2	N1	64.0°	60.0°
O	C1	C2	HC21	170.8°	179.9°
O	C1	C2	HC22	61.3°	59.9°
O	C1	C5	N4	63.8°	59.9°
O	C1	C5	HC51	171.0°	180.0°
O	C1	C5	HC52	61.5°	60.1°
O	C1	C8	C9	0.1°	0.1°
O	C1	C8	C13	179.9°	179.7°
HO	O	C1	C2	180.0°	60.0°
HO	O	C1	C5	60.9°	180.0°
HO	O	C1	C8	61.1°	60.0°
C2	C1	C5	C8	123.2°	120.0°
C1	C2	N1	HC21	125.2°	120.1°
C1	C2	N1	HC22	125.3°	120.0°
C1	C2	HC21	HC22	117.3°	120.0°
C2	C1	C5	N4	178.9°	180.0°
C2	C1	C5	HC51	53.6°	60.0°
C2	C1	C5	HC52	55.8°	60.0°
C2	C1	C8	C9	117.1°	120.0°
C2	C1	C8	C13	62.9°	59.8°
C1	C2	N1	C3	101.4°	120.1°
C1	C2	N1	N3	78.7°	60.3°
C5	C1	C2	N1	54.0°	60.0°
C5	C1	C2	HC21	71.2°	60.0°
C5	C1	C2	HC22	179.2°	180.0°
C1	C5	N4	HC51	125.3°	120.0°
C1	C5	N4	HC52	125.3°	120.0°
C1	C5	HC51	HC52	117.4°	120.0°
C5	C1	C8	C9	119.8°	119.9°
C5	C1	C8	C13	60.2°	60.3°
C1	C5	N4	C6	69.5°	120.0°
C1	C5	N4	N6	110.6°	60.3°
C8	C1	C2	N1	178.3°	180.0°
C8	C1	C2	HC21	53.1°	60.0°
C8	C1	C2	HC22	56.4°	60.0°
C8	C1	C5	N4	55.7°	60.0°
C8	C1	C5	HC51	69.6°	60.0°
C8	C1	C5	HC52	179.0°	180.0°
C1	C8	C9	C13	180.0°	179.8°
C1	C8	C9	C10	179.9°	180.0°
C1	C8	C9	HC9	0.1°	0.1°
C1	C8	C13	C12	179.9°	179.7°
C1	C8	C13	F2	0.0°	0.2°
N1	C2	HC21	HC22	117.3°	120.0°
C2	N1	C3	N3	179.9°	179.7°
C2	N1	C3	N2	179.9°	179.9°
C2	N1	C3	HC3	0.1°	0.2°
C2	N1	N3	C4	179.9°	179.9°
HC21	C2	N1	C3	133.4°	0.0°
HC21	C2	N1	N3	46.5°	179.6°
HC22	C2	N1	C3	23.8°	120.0°
HC22	C2	N1	N3	156.1°	59.6°
N4	C5	HC51	HC52	117.3°	120.0°
C5	N4	C6	N6	179.9°	179.7°
C5	N4	C6	N5	180.0°	180.0°
C5	N4	C6	HC6	0.1°	0.0°
C5	N4	N6	C7	180.0°	179.9°
HC51	C5	N4	C6	165.3°	0.0°
HC51	C5	N4	N6	14.7°	179.6°
HC52	C5	N4	C6	55.9°	120.0°
HC52	C5	N4	N6	124.1°	59.7°
C8	C9	C10	HC9	180.0°	179.9°
C9	C8	C13	C12	0.1°	0.5°
C9	C8	C13	F2	180.0°	180.0°
C8	C9	C10	C11	0.0°	0.0°
C8	C9	C10	H10	180.0°	180.0°
C13	C8	C9	C10	0.1°	0.3°
C13	C8	C9	HC9	179.9°	179.7°
C8	C13	C12	F2	179.9°	179.5°
C8	C13	C12	C11	0.0°	0.5°
C8	C13	C12	H12	180.0°	179.7°
N1	C3	N2	HC3	180.0°	179.9°
C3	N1	N3	C4	0.0°	0.4°
N1	C3	N2	C4	0.0°	0.0°
N3	N1	C3	N2	0.0°	0.3°
N3	N1	C3	HC3	180.0°	179.8°
N1	N3	C4	N2	0.0°	0.4°
N1	N3	C4	HC4	180.0°	179.9°
C3	N2	C4	N3	0.0°	0.2°
C3	N2	C4	HC4	180.0°	179.9°
HC3	C3	N2	C4	180.0°	179.9°
N3	C4	N2	HC4	180.0°	179.7°
N4	C6	N5	HC6	180.0°	180.0°
C6	N4	N6	C7	0.0°	0.4°
N4	C6	N5	C7	0.1°	0.0°
N6	N4	C6	N5	0.1°	0.3°
N6	N4	C6	HC6	179.9°	179.7°
N4	N6	C7	N5	0.0°	0.4°
N4	N6	C7	HC7	179.9°	179.9°
C6	N5	C7	N6	0.1°	0.2°
C6	N5	C7	HC7	179.9°	180.0°
HC6	C6	N5	C7	179.8°	180.0°
N6	C7	N5	HC7	180.0°	179.8°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	F1	179.9°	180.0°
C9	C10	C11	C12	0.1°	0.1°
HC9	C9	C10	C11	180.0°	180.0°
HC9	C9	C10	H10	0.0°	0.0°
C13	C12	C11	C10	0.1°	0.2°
C13	C12	C11	F1	179.9°	179.7°
C13	C12	C11	H12	180.0°	179.9°
F2	C13	C12	C11	179.9°	179.9°
F2	C13	C12	H12	0.1°	0.2°
C10	C11	F1	C12	180.0°	179.9°
C10	C11	C12	H12	179.9°	180.0°
H10	C10	C11	F1	0.1°	0.0°
H10	C10	C11	C12	179.9°	179.9°
F1	C11	C12	H12	0.1°	0.1°

Definition date:	2000-11-03
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	1EA1