FX4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	doub	1.21Å	1.25Å
C4	C2	sing	1.51Å	1.34Å
C2	O3	sing	1.34Å	1.25Å
O3	HO3	sing	0.97Å	0.95Å
C4	N5	sing	1.46Å	1.37Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C6	N5	sing	1.34Å	1.34Å
N5	C9	sing	1.32Å	1.35Å
O10	C6	doub	1.22Å	1.28Å
C6	S7	sing	1.77Å	1.73Å
S7	C8	sing	1.77Å	1.73Å
C9	C8	sing	1.47Å	1.49Å
C9	O11	doub	1.22Å	1.28Å
C8	C12	doub	1.36Å	1.48Å
C12	C13	sing	1.47Å	1.48Å
C12	H12	sing	1.08Å	1.08Å
C18	C13	doub	1.40Å	1.39Å	Aromatic
C13	C14	sing	1.40Å	1.40Å	Aromatic
C14	C15	doub	1.38Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C16	C15	sing	1.39Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C17	C16	doub	1.39Å	1.49Å	Aromatic
C16	O24	sing	1.36Å	1.37Å
C25	O24	sing	1.43Å	1.43Å
C25	H25	sing	1.09Å	1.10Å
C25	H25A	sing	1.09Å	1.10Å
C25	H25B	sing	1.09Å	1.10Å
C18	C17	sing	1.38Å	1.40Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
O19	C17	sing	1.36Å	1.37Å
O19	C20	sing	1.43Å	1.43Å
C21	C20	sing	1.51Å	1.50Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
O22	C21	doub	1.21Å	1.25Å
O23	C21	sing	1.34Å	1.24Å
O23	HO23	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	C4	119.3°	120.0°
O1	C2	O3	121.3°	120.0°
C4	C2	O3	119.5°	120.0°
C2	C4	N5	120.0°	109.5°
C2	C4	H4	106.1°	109.5°
C2	C4	H4A	103.6°	109.4°
C2	O3	HO3	109.5°	117.0°
N5	C4	H4	106.1°	109.5°
N5	C4	H4A	103.7°	109.5°
C4	N5	C6	123.4°	120.3°
C4	N5	C9	122.6°	120.3°
H4	C4	H4A	118.2°	109.4°
C6	N5	C9	114.0°	119.4°
N5	C6	O10	124.7°	126.5°
N5	C6	S7	112.6°	106.9°
N5	C9	C8	114.3°	115.0°
N5	C9	O11	123.4°	122.5°
O10	C6	S7	122.7°	126.6°
C6	S7	C8	92.6°	94.6°
S7	C8	C9	106.4°	104.0°
S7	C8	C12	123.7°	128.0°
C8	C9	O11	122.2°	122.5°
C9	C8	C12	129.9°	127.9°
C8	C12	C13	122.8°	120.0°
C8	C12	H12	118.6°	120.1°
C13	C12	H12	118.6°	120.0°
C12	C13	C18	116.2°	120.1°
C12	C13	C14	123.4°	120.1°
C18	C13	C14	120.4°	119.8°
C13	C18	C17	120.6°	119.8°
C13	C18	H18	119.7°	120.1°
C13	C14	C15	121.1°	120.0°
C13	C14	H14	119.4°	120.0°
C15	C14	H14	119.5°	120.0°
C14	C15	C16	120.3°	120.2°
C14	C15	H15	119.8°	119.9°
C16	C15	H15	119.8°	119.9°
C15	C16	C17	118.3°	120.2°
C15	C16	O24	121.7°	119.9°
C17	C16	O24	120.0°	119.9°
C16	C17	C18	119.2°	120.1°
C16	C17	O19	120.0°	120.0°
C16	O24	C25	121.4°	117.0°
O24	C25	H25	109.5°	109.4°
O24	C25	H25A	109.5°	109.5°
O24	C25	H25B	109.4°	109.5°
H25	C25	H25A	109.4°	109.5°
H25	C25	H25B	109.5°	109.5°
H25A	C25	H25B	109.5°	109.5°
C17	C18	H18	119.7°	120.1°
C18	C17	O19	120.8°	120.0°
C17	O19	C20	119.6°	117.0°
O19	C20	C21	106.6°	109.5°
O19	C20	H20	110.4°	109.4°
O19	C20	H20A	111.1°	109.5°
C21	C20	H20	110.5°	109.5°
C21	C20	H20A	111.1°	109.5°
C20	C21	O22	118.5°	120.0°
C20	C21	O23	118.5°	120.0°
H20	C20	H20A	107.2°	109.4°
O22	C21	O23	122.9°	120.0°
C21	O23	HO23	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C4	O3	179.8°	179.8°
O1	C2	O3	HO3	0.0°	0.1°
O1	C2	C4	N5	179.8°	0.1°
O1	C2	C4	H4	60.2°	120.0°
O1	C2	C4	H4A	64.9°	120.1°
C4	C2	O3	HO3	179.7°	179.7°
C2	C4	N5	H4	120.0°	120.0°
C2	C4	N5	H4A	114.8°	120.0°
C2	C4	H4	H4A	115.6°	120.0°
C2	C4	N5	C6	98.2°	89.7°
C2	C4	N5	C9	81.7°	90.0°
O3	C2	C4	N5	0.4°	179.8°
O3	C2	C4	H4	119.6°	60.2°
O3	C2	C4	H4A	115.3°	59.8°
N5	C4	H4	H4A	115.7°	120.0°
C4	N5	C6	C9	179.9°	179.7°
C4	N5	C6	O10	0.2°	0.0°
C4	N5	C6	S7	179.7°	180.0°
C4	N5	C9	C8	180.0°	179.9°
C4	N5	C9	O11	0.3°	0.0°
H4	C4	N5	C6	21.8°	150.2°
H4	C4	N5	C9	158.3°	30.0°
H4A	C4	N5	C6	146.9°	30.3°
H4A	C4	N5	C9	33.2°	150.0°
N5	C6	O10	S7	179.9°	179.9°
N5	C6	S7	C8	0.3°	0.0°
C6	N5	C9	C8	0.1°	0.4°
C6	N5	C9	O11	179.9°	179.8°
C9	N5	C6	O10	179.9°	179.7°
C9	N5	C6	S7	0.2°	0.2°
N5	C9	C8	S7	0.3°	0.4°
N5	C9	C8	O11	179.7°	179.8°
N5	C9	C8	C12	179.3°	179.8°
O10	C6	S7	C8	179.8°	179.9°
C6	S7	C8	C9	0.4°	0.2°
C6	S7	C8	C12	179.4°	180.0°
S7	C8	C9	C12	178.9°	179.8°
S7	C8	C9	O11	179.9°	179.8°
S7	C8	C12	C13	2.3°	7.7°
S7	C8	C12	H12	177.7°	172.4°
C9	C8	C12	C13	178.9°	172.6°
C9	C8	C12	H12	1.0°	7.3°
O11	C9	C8	C12	1.0°	0.0°
C8	C12	C13	H12	180.0°	179.9°
C8	C12	C13	C18	125.5°	21.3°
C8	C12	C13	C14	53.8°	158.9°
C12	C13	C18	C14	179.3°	179.8°
C12	C13	C14	C15	179.3°	179.9°
C12	C13	C14	H14	0.7°	0.0°
C12	C13	C18	C17	179.6°	179.7°
C12	C13	C18	H18	0.4°	0.1°
H12	C12	C13	C18	54.5°	158.6°
H12	C12	C13	C14	126.2°	21.2°
C18	C13	C14	C15	0.1°	0.2°
C18	C13	C14	H14	179.9°	179.8°
C13	C18	C17	C16	0.3°	0.5°
C13	C18	C17	H18	180.0°	179.7°
C13	C18	C17	O19	179.6°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.1°	0.0°
C13	C14	C15	H15	179.9°	180.0°
C14	C13	C18	C17	0.3°	0.5°
C14	C13	C18	H18	179.7°	179.7°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.1°	0.0°
C14	C15	C16	O24	179.7°	180.0°
H14	C14	C15	C16	179.9°	180.0°
H14	C14	C15	H15	0.1°	0.0°
C15	C16	C17	O24	179.8°	180.0°
C15	C16	O24	C25	96.6°	0.1°
C15	C16	C17	C18	0.1°	0.3°
C15	C16	C17	O19	179.8°	179.7°
H15	C15	C16	C17	179.9°	180.0°
H15	C15	C16	O24	0.3°	0.0°
C17	C16	O24	C25	83.6°	180.0°
C16	C17	C18	O19	179.9°	179.5°
C16	C17	C18	H18	179.7°	179.7°
C16	C17	O19	C20	153.9°	179.5°
C16	O24	C25	H25	13.8°	179.9°
C16	O24	C25	H25A	133.8°	60.0°
C16	O24	C25	H25B	106.2°	60.0°
O24	C16	C17	C18	179.9°	179.8°
O24	C16	C17	O19	0.0°	0.3°
O24	C25	H25	H25A	120.0°	120.0°
O24	C25	H25	H25B	120.0°	120.0°
O24	C25	H25A	H25B	120.0°	120.0°
H25	C25	H25A	H25B	120.0°	120.0°
C18	C17	O19	C20	26.0°	0.0°
H18	C18	C17	O19	0.4°	0.3°
C17	O19	C20	C21	105.7°	180.0°
C17	O19	C20	H20	14.4°	60.0°
C17	O19	C20	H20A	133.2°	60.0°
O19	C20	C21	H20	120.0°	120.0°
O19	C20	C21	H20A	121.1°	120.0°
O19	C20	H20	H20A	121.2°	120.0°
O19	C20	C21	O22	48.6°	0.0°
O19	C20	C21	O23	129.7°	180.0°
C21	C20	H20	H20A	121.2°	120.0°
C20	C21	O22	O23	178.3°	180.0°
C20	C21	O23	HO23	178.3°	180.0°
H20	C20	C21	O22	71.4°	120.0°
H20	C20	C21	O23	110.3°	60.0°
H20A	C20	C21	O22	169.8°	120.0°
H20A	C20	C21	O23	8.6°	60.0°
O22	C21	O23	HO23	0.0°	0.0°

Definition date:	2009-01-21
Last modified:	2021-03-13
Release status:	REL
Processing site:	PDBJ
Derived from:	3FX4