TF9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C12	sing	1.53Å	1.52Å
C11	C10	sing	1.53Å	1.52Å
O4	C9	doub	1.22Å	1.26Å
C12	C13	sing	1.53Å	1.51Å
N2	C10	sing	1.47Å	1.46Å
N2	C9	sing	1.35Å	1.36Å
C10	C15	sing	1.53Å	1.52Å
C9	N1	sing	1.35Å	1.40Å
C13	C14	sing	1.53Å	1.51Å
N1	S1	sing	1.66Å	1.68Å
C15	C14	sing	1.53Å	1.53Å
S1	O2	doub	1.42Å	1.43Å
S1	O3	doub	1.42Å	1.43Å
S1	C6	sing	1.76Å	1.76Å
C6	C5	doub	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.40Å	1.39Å	Aromatic
C8	C3	sing	1.40Å	1.39Å	Aromatic
C3	C2	sing	1.47Å	1.49Å
O1	C2	doub	1.21Å	1.22Å
C2	C1	sing	1.51Å	1.49Å
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C15	H9	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
N2	H14	sing	0.97Å	1.00Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C12	H18	sing	1.09Å	1.10Å
C14	H19	sing	1.09Å	1.10Å
C14	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	C10	111.4°	109.5°
C11	C12	C13	111.5°	109.5°
C12	C11	H15	109.0°	109.5°
C12	C11	H16	109.0°	109.5°
C11	C12	H17	108.9°	109.5°
C11	C12	H18	109.0°	109.5°
C11	C10	N2	108.3°	109.5°
C11	C10	C15	110.0°	109.5°
C11	C10	H6	108.4°	109.5°
C10	C11	H15	108.9°	109.5°
C10	C11	H16	109.0°	109.5°
O4	C9	N2	122.3°	120.0°
O4	C9	N1	121.9°	120.0°
C12	C13	C14	110.6°	109.5°
C12	C13	H7	109.2°	109.5°
C12	C13	H8	109.2°	109.4°
C13	C12	H17	109.0°	109.5°
C13	C12	H18	109.0°	109.4°
C10	N2	C9	125.8°	120.0°
N2	C10	C15	112.6°	109.5°
N2	C10	H6	109.1°	109.5°
C10	N2	H14	117.1°	120.0°
N2	C9	N1	115.8°	120.0°
C9	N2	H14	117.1°	120.0°
C10	C15	C14	112.9°	109.5°
C15	C10	H6	108.4°	109.5°
C10	C15	H9	108.6°	109.5°
C10	C15	H10	108.6°	109.5°
C9	N1	S1	131.0°	120.0°
C9	N1	H1	114.5°	120.0°
C13	C14	C15	112.2°	109.5°
C14	C13	H7	109.2°	109.5°
C14	C13	H8	109.2°	109.5°
C13	C14	H19	108.8°	109.4°
C13	C14	H20	108.8°	109.4°
N1	S1	O2	117.7°	106.4°
N1	S1	O3	101.7°	106.4°
N1	S1	C6	99.9°	107.2°
S1	N1	H1	114.5°	120.0°
C14	C15	H9	108.6°	109.5°
C14	C15	H10	108.6°	109.5°
C15	C14	H19	108.8°	109.5°
C15	C14	H20	108.8°	109.5°
O2	S1	O3	118.7°	123.2°
O2	S1	C6	108.7°	106.4°
O3	S1	C6	108.4°	106.4°
S1	C6	C5	118.0°	119.8°
S1	C6	C7	121.2°	119.8°
C5	C6	C7	120.6°	120.4°
C6	C5	C4	119.6°	120.2°
C6	C5	H3	120.2°	119.9°
C6	C7	C8	119.3°	120.2°
C6	C7	H4	120.4°	119.9°
C5	C4	C3	121.0°	119.8°
C5	C4	H2	119.4°	120.1°
C4	C5	H3	120.2°	119.9°
C7	C8	C3	120.9°	119.8°
C8	C7	H4	120.3°	119.9°
C7	C8	H5	119.6°	120.1°
C4	C3	C8	118.5°	119.7°
C4	C3	C2	119.3°	120.2°
C3	C4	H2	119.5°	120.1°
C8	C3	C2	122.2°	120.1°
C3	C8	H5	119.6°	120.1°
C3	C2	O1	121.0°	119.9°
C3	C2	C1	119.0°	120.0°
O1	C2	C1	119.9°	120.1°
C2	C1	H11	109.5°	109.5°
C2	C1	H12	109.5°	109.5°
C2	C1	H13	109.5°	109.6°
H7	C13	H8	109.5°	109.5°
H9	C15	H10	109.5°	109.5°
H11	C1	H12	109.4°	109.4°
H11	C1	H13	109.5°	109.4°
H12	C1	H13	109.5°	109.5°
H15	C11	H16	109.5°	109.4°
H17	C12	H18	109.5°	109.4°
H19	C14	H20	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	C10	H15	120.3°	120.0°
C12	C11	C10	H16	120.3°	120.0°
C11	C12	C13	H17	120.3°	120.1°
C11	C12	C13	H18	120.3°	120.0°
C12	C11	C10	N2	153.0°	180.0°
C12	C11	C10	C15	29.6°	60.0°
C11	C12	C13	C14	36.2°	59.9°
C12	C11	C10	H6	88.7°	60.0°
C11	C12	C13	H7	156.4°	180.0°
C11	C12	C13	H8	83.9°	60.1°
C12	C11	H15	H16	119.1°	120.0°
C11	C12	H17	H18	119.1°	120.0°
C10	C11	C12	C13	67.6°	59.9°
C11	C10	N2	C15	121.8°	120.0°
C11	C10	N2	H6	117.8°	120.0°
C11	C10	N2	C9	162.6°	85.0°
C11	C10	C15	H6	118.3°	120.0°
C11	C10	C15	C14	31.2°	60.0°
C11	C10	C15	H9	151.7°	60.0°
C11	C10	C15	H10	89.3°	180.0°
C11	C10	N2	H14	17.4°	95.0°
C10	C11	H15	H16	119.1°	120.0°
C10	C11	C12	H17	52.7°	180.0°
C10	C11	C12	H18	172.1°	60.0°
O4	C9	N2	C10	147.3°	0.1°
O4	C9	N2	N1	179.4°	180.0°
O4	C9	N1	S1	70.0°	0.0°
O4	C9	N1	H1	110.0°	179.8°
O4	C9	N2	H14	32.7°	180.0°
C12	C13	C14	H7	120.2°	120.0°
C12	C13	C14	H8	120.1°	120.0°
C12	C13	C14	C15	24.6°	60.0°
C12	C13	H7	H8	119.5°	120.0°
C13	C12	C11	H15	52.7°	180.0°
C13	C12	C11	H16	172.1°	60.1°
C13	C12	H17	H18	119.1°	120.0°
C12	C13	C14	H19	145.0°	60.0°
C12	C13	C14	H20	95.8°	180.0°
C10	N2	C9	H14	180.0°	179.9°
N2	C10	C15	H6	120.8°	120.0°
C10	N2	C9	N1	33.3°	180.0°
N2	C10	C15	C14	89.7°	180.0°
N2	C10	C15	H9	30.8°	60.0°
N2	C10	C15	H10	149.8°	60.0°
N2	C10	C11	H15	32.8°	60.0°
N2	C10	C11	H16	86.7°	60.0°
C9	N2	C10	C15	75.5°	155.0°
N2	C9	N1	S1	109.5°	180.0°
N2	C9	N1	H1	70.6°	0.2°
C9	N2	C10	H6	44.8°	34.9°
C10	C15	C14	C13	62.0°	60.0°
C10	C15	C14	H9	120.5°	120.0°
C10	C15	C14	H10	120.5°	120.0°
C10	C15	H9	H10	118.5°	120.0°
C15	C10	N2	H14	104.4°	25.0°
C15	C10	C11	H15	90.6°	180.0°
C15	C10	C11	H16	149.9°	60.0°
C10	C15	C14	H19	177.6°	59.9°
C10	C15	C14	H20	58.4°	180.0°
C9	N1	S1	H1	180.0°	179.8°
C9	N1	S1	O2	13.2°	178.8°
C9	N1	S1	O3	118.2°	48.2°
C9	N1	S1	C6	130.5°	65.3°
N1	C9	N2	H14	146.7°	0.0°
C13	C14	C15	H19	120.4°	120.0°
C13	C14	C15	H20	120.4°	120.0°
C14	C13	H7	H8	119.5°	120.0°
C13	C14	C15	H9	177.5°	60.0°
C13	C14	C15	H10	58.5°	180.0°
C14	C13	C12	H17	84.1°	180.0°
C14	C13	C12	H18	156.5°	60.1°
C13	C14	H19	H20	118.7°	119.9°
N1	S1	O2	O3	123.2°	122.9°
N1	S1	O2	C6	112.4°	114.1°
N1	S1	O3	C6	104.7°	114.1°
N1	S1	C6	C5	62.4°	90.0°
N1	S1	C6	C7	112.1°	90.0°
C14	C15	C10	H6	149.5°	60.0°
C15	C14	C13	H7	95.6°	180.0°
C15	C14	C13	H8	144.7°	60.0°
C14	C15	H9	H10	118.4°	120.0°
C15	C14	H19	H20	118.8°	120.1°
O2	S1	O3	C6	124.5°	123.0°
O2	S1	C6	C5	173.8°	23.5°
O2	S1	C6	C7	11.7°	156.4°
O2	S1	N1	H1	166.8°	1.4°
O3	S1	C6	C5	43.5°	156.5°
O3	S1	C6	C7	142.0°	23.5°
O3	S1	N1	H1	61.8°	131.5°
S1	C6	C5	C7	174.6°	180.0°
S1	C6	C5	C4	178.5°	179.9°
S1	C6	C7	C8	178.3°	179.9°
C6	S1	N1	H1	49.5°	115.0°
S1	C6	C5	H3	1.5°	0.0°
S1	C6	C7	H4	1.7°	0.0°
C6	C5	C4	H3	180.0°	180.0°
C5	C6	C7	C8	3.9°	0.0°
C6	C5	C4	C3	2.0°	0.0°
C6	C5	C4	H2	178.0°	179.7°
C5	C6	C7	H4	176.1°	179.9°
C7	C6	C5	C4	3.9°	0.0°
C6	C7	C8	H4	180.0°	179.9°
C6	C7	C8	C3	2.0°	0.1°
C7	C6	C5	H3	176.1°	180.0°
C6	C7	C8	H5	178.0°	180.0°
C5	C4	C3	H2	180.0°	179.7°
C5	C4	C3	C8	0.2°	0.0°
C5	C4	C3	C2	178.7°	179.7°
C7	C8	C3	C4	0.1°	0.1°
C7	C8	C3	H5	180.0°	179.9°
C7	C8	C3	C2	178.7°	179.6°
C4	C3	C8	C2	178.5°	179.7°
C4	C3	C2	O1	38.7°	0.0°
C4	C3	C2	C1	138.0°	180.0°
C3	C4	C5	H3	178.0°	180.0°
C4	C3	C8	H5	179.8°	180.0°
C8	C3	C2	O1	142.8°	179.7°
C8	C3	C2	C1	40.5°	0.3°
C8	C3	C4	H2	179.8°	179.7°
C3	C8	C7	H4	178.0°	180.0°
C3	C2	O1	C1	176.6°	180.0°
C2	C3	C4	H2	1.3°	0.0°
C2	C3	C8	H5	1.3°	0.3°
C3	C2	C1	H11	176.7°	180.0°
C3	C2	C1	H12	63.4°	60.1°
C3	C2	C1	H13	56.6°	60.0°
O1	C2	C1	H11	0.0°	0.0°
O1	C2	C1	H12	120.0°	120.0°
O1	C2	C1	H13	120.0°	120.0°
C2	C1	H11	H12	120.0°	120.0°
C2	C1	H11	H13	120.0°	120.1°
C2	C1	H12	H13	120.0°	120.1°
H2	C4	C5	H3	2.0°	0.4°
H4	C7	C8	H5	2.0°	0.1°
H6	C10	C15	H9	90.0°	NaN°
H6	C10	C15	H10	29.0°	60.0°
H6	C10	N2	H14	135.2°	145.0°
H6	C10	C11	H15	151.1°	60.0°
H6	C10	C11	H16	31.6°	180.0°
H7	C13	C12	H17	36.1°	59.9°
H7	C13	C12	H18	83.3°	60.0°
H7	C13	C14	H19	24.8°	60.0°
H7	C13	C14	H20	144.0°	60.0°
H8	C13	C12	H17	155.8°	60.0°
H8	C13	C12	H18	36.4°	180.0°
H8	C13	C14	H19	94.8°	180.0°
H8	C13	C14	H20	24.3°	60.0°
H9	C15	C14	H19	57.1°	180.0°
H9	C15	C14	H20	62.1°	60.0°
H10	C15	C14	H19	61.9°	60.0°
H10	C15	C14	H20	178.9°	60.1°
H11	C1	H12	H13	120.0°	119.9°
H15	C11	C12	H17	173.0°	59.9°
H15	C11	C12	H18	67.6°	60.0°
H16	C11	C12	H17	67.6°	60.0°
H16	C11	C12	H18	51.8°	180.0°

Release date:	2024-04-24
Definition date:	2023-04-21
Last modified:	2024-04-19
Release status:	REL
Processing site:	PDBJ
Derived from:	8J2O