FTU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C	sing	1.43Å	1.43Å
C	C1	sing	1.53Å	1.51Å
F	C6	sing	1.35Å	1.35Å
C5	C6	doub	1.34Å	1.36Å	Aromatic
C5	N	sing	1.37Å	1.38Å	Aromatic
C6	C7	sing	1.46Å	1.42Å	Aromatic
C1	O	sing	1.44Å	1.44Å
C1	C2	sing	1.54Å	1.52Å
O	C4	sing	1.44Å	1.42Å
N	C4	sing	1.46Å	1.46Å
N	C10	sing	1.37Å	1.37Å	Aromatic
C2	O2	sing	1.43Å	1.43Å
C2	C3	sing	1.55Å	1.53Å
C7	C8	doub	1.40Å	1.42Å	Aromatic
C7	C10	sing	1.41Å	1.41Å	Aromatic
N1	C8	sing	1.38Å	1.33Å
C4	C3	sing	1.55Å	1.53Å
C8	N2	sing	1.33Å	1.35Å	Aromatic
C10	N3	doub	1.33Å	1.34Å	Aromatic
C3	O1	sing	1.43Å	1.43Å
N2	C9	doub	1.32Å	1.34Å	Aromatic
N3	C9	sing	1.32Å	1.34Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C9	H2	sing	1.08Å	1.08Å
N1	H3	sing	0.97Å	1.00Å
N1	H4	sing	0.97Å	1.00Å
C4	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
O1	H7	sing	0.97Å	0.95Å
C2	H8	sing	1.09Å	1.10Å
O2	H9	sing	0.97Å	0.95Å
C1	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
O3	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C	C1	113.2°	109.5°
O3	C	H11	108.5°	109.5°
O3	C	H12	108.5°	109.5°
C	O3	H13	109.5°	114.0°
C	C1	O	110.2°	109.9°
C	C1	C2	116.4°	109.9°
C	C1	H10	108.4°	110.0°
C1	C	H11	108.5°	109.5°
C1	C	H12	108.5°	109.5°
F	C6	C5	126.5°	126.6°
F	C6	C7	125.2°	126.6°
C6	C5	N	109.2°	109.8°
C5	C6	C7	108.3°	106.8°
C6	C5	H1	125.4°	125.1°
C5	N	C4	127.0°	125.0°
C5	N	C10	108.2°	109.9°
N	C5	H1	125.4°	125.1°
C6	C7	C8	137.8°	135.1°
C6	C7	C10	105.6°	106.3°
O	C1	C2	104.1°	107.3°
C1	O	C4	110.7°	107.0°
O	C1	H10	109.3°	109.9°
C1	C2	O2	111.1°	110.5°
C1	C2	C3	102.1°	104.2°
C1	C2	H8	109.7°	110.6°
C2	C1	H10	108.2°	109.8°
O	C4	N	108.4°	110.6°
O	C4	C3	106.7°	103.4°
O	C4	H5	110.1°	110.7°
C4	N	C10	124.8°	125.0°
N	C4	C3	113.6°	110.6°
N	C4	H5	109.4°	110.6°
N	C10	C7	108.7°	107.2°
N	C10	N3	126.8°	134.2°
O2	C2	C3	112.9°	110.5°
O2	C2	H8	111.0°	110.4°
C2	O2	H9	109.5°	114.0°
C2	C3	C4	101.1°	102.1°
C2	C3	O1	113.4°	110.9°
C2	C3	H6	110.4°	110.9°
C3	C2	H8	109.7°	110.5°
C8	C7	C10	116.5°	118.7°
C7	C8	N1	122.7°	120.8°
C7	C8	N2	119.2°	118.3°
C7	C10	N3	124.4°	118.6°
N1	C8	N2	118.1°	120.8°
C8	N1	H3	109.5°	120.0°
C8	N1	H4	109.5°	120.0°
C4	C3	O1	109.2°	110.9°
C3	C4	H5	108.5°	110.6°
C4	C3	H6	110.3°	110.9°
C8	N2	C9	118.0°	121.0°
C10	N3	C9	113.2°	120.7°
O1	C3	H6	111.9°	110.8°
C3	O1	H7	109.5°	113.9°
N2	C9	N3	128.6°	122.7°
N2	C9	H2	115.7°	118.6°
N3	C9	H2	115.7°	118.7°
H3	N1	H4	109.4°	119.9°
H11	C	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C	C1	H11	120.5°	120.0°
O3	C	C1	H12	120.6°	120.0°
O3	C	C1	O	65.7°	66.5°
O3	C	C1	C2	52.4°	175.7°
O3	C	C1	H10	174.7°	54.7°
O3	C	H11	H12	118.3°	120.0°
C	C1	O	C2	125.5°	119.4°
C	C1	O	H10	119.0°	121.2°
C	C1	C2	H10	122.3°	121.1°
C	C1	O	C4	143.3°	146.0°
C	C1	C2	O2	83.0°	119.9°
C	C1	C2	C3	156.4°	121.4°
C	C1	C2	H8	40.1°	2.8°
C1	C	H11	H12	118.3°	120.0°
C1	C	O3	H13	180.0°	180.0°
F	C6	C5	C7	179.8°	179.7°
F	C6	C5	N	178.9°	180.0°
F	C6	C7	C8	1.2°	0.0°
F	C6	C7	C10	179.2°	180.0°
F	C6	C5	H1	1.1°	0.1°
C6	C5	N	H1	180.0°	180.0°
C6	C5	N	C4	179.7°	179.9°
C6	C5	N	C10	0.7°	0.2°
C5	C6	C7	C8	179.0°	179.7°
C5	C6	C7	C10	0.6°	0.2°
N	C5	C6	C7	0.8°	0.3°
C5	N	C4	O	23.2°	19.0°
C5	N	C4	C10	179.5°	179.9°
C5	N	C10	C7	0.4°	0.0°
C5	N	C4	C3	95.2°	95.0°
C5	N	C10	N3	179.1°	179.8°
C5	N	C4	H5	143.3°	142.1°
C6	C7	C10	N	0.1°	0.1°
C6	C7	C8	C10	179.6°	179.9°
C6	C7	C8	N1	0.1°	0.0°
C6	C7	C8	N2	179.0°	180.0°
C6	C7	C10	N3	179.6°	180.0°
C7	C6	C5	H1	179.1°	179.8°
O	C1	C2	H10	116.2°	119.5°
C1	O	C4	N	115.8°	158.6°
O	C1	C2	O2	155.5°	120.7°
O	C1	C2	C3	34.9°	2.0°
C1	O	C4	C3	6.9°	40.1°
C1	O	C4	H5	124.5°	78.5°
O	C1	C2	H8	81.3°	116.7°
O	C1	C	H11	173.7°	173.5°
O	C1	C	H12	54.8°	53.6°
C2	C1	O	C4	17.8°	26.5°
C1	C2	O2	C3	114.0°	114.8°
C1	C2	O2	H8	122.4°	122.7°
C1	C2	C3	H8	116.3°	118.8°
C1	C2	C3	C4	38.0°	20.9°
C1	C2	C3	O1	78.8°	139.1°
C1	C2	C3	H6	154.7°	97.3°
C1	C2	O2	H9	180.0°	65.2°
C2	C1	C	H11	68.1°	55.7°
C2	C1	C	H12	173.0°	64.3°
O	C4	N	C3	118.4°	114.0°
O	C4	N	H5	120.1°	123.1°
O	C4	N	C10	157.2°	160.8°
O	C4	C3	C2	28.3°	37.0°
O	C4	C3	H5	118.6°	118.6°
O	C4	C3	O1	91.5°	155.2°
O	C4	C3	H6	145.1°	81.2°
C4	O	C1	H10	97.6°	92.9°
N	C4	C3	C2	91.1°	155.5°
C4	N	C10	C7	180.0°	179.9°
N	C4	C3	H5	122.0°	122.9°
C4	N	C10	N3	0.5°	0.1°
N	C4	C3	O1	149.1°	86.3°
C4	N	C5	H1	0.4°	0.0°
N	C4	C3	H6	25.7°	37.3°
N	C10	C7	C8	179.6°	179.8°
N	C10	C7	N3	179.5°	179.8°
C10	N	C4	C3	84.3°	85.2°
N	C10	N3	C9	179.6°	179.8°
C10	N	C5	H1	179.2°	179.9°
C10	N	C4	H5	37.1°	37.7°
O2	C2	C3	H8	124.4°	122.5°
O2	C2	C3	C4	157.3°	97.8°
O2	C2	C3	O1	40.5°	20.4°
O2	C2	C3	H6	85.9°	144.0°
O2	C2	C1	H10	39.3°	1.2°
C2	C3	C4	O1	119.8°	118.2°
C2	C3	C4	H6	116.8°	118.2°
C2	C3	O1	H6	125.6°	123.7°
C2	C3	C4	H5	147.0°	81.6°
C2	C3	O1	H7	180.0°	67.3°
C3	C2	O2	H9	66.0°	180.0°
C3	C2	C1	H10	81.3°	117.5°
C7	C8	N1	N2	178.9°	179.9°
C8	C7	C10	N3	0.1°	0.0°
C7	C8	N2	C9	1.8°	0.1°
C7	C8	N1	H3	178.9°	0.1°
C7	C8	N1	H4	59.0°	180.0°
C10	C7	C8	N1	179.7°	180.0°
C10	C7	C8	N2	1.4°	0.1°
C7	C10	N3	C9	1.1°	0.1°
N1	C8	N2	C9	179.2°	180.0°
C8	N1	H3	H4	120.0°	180.0°
C4	C3	O1	H6	122.5°	123.6°
C4	C3	O1	H7	68.1°	180.0°
C4	C3	C2	H8	78.3°	139.7°
C8	N2	C9	N3	0.8°	0.0°
C8	N2	C9	H2	179.2°	179.9°
N2	C8	N1	H3	0.0°	180.0°
N2	C8	N1	H4	120.0°	0.0°
C10	N3	C9	N2	0.7°	0.1°
C10	N3	C9	H2	179.3°	180.0°
O1	C3	C4	H5	27.1°	36.6°
O1	C3	C2	H8	164.9°	102.1°
N2	C9	N3	H2	180.0°	179.9°
H5	C4	C3	H6	96.3°	160.2°
H6	C3	O1	H7	54.4°	56.4°
H6	C3	C2	H8	38.4°	21.5°
H8	C2	O2	H9	57.6°	57.5°
H8	C2	C1	H10	162.5°	123.9°
H10	C1	C	H11	54.1°	65.3°
H10	C1	C	H12	64.8°	174.7°
H11	C	O3	H13	59.5°	60.0°
H12	C	O3	H13	59.4°	60.0°

Release date:	2018-04-18
Definition date:	2018-03-24
Last modified:	2018-04-13
Release status:	REL
Processing site:	EBI
Derived from:	6G37