JT3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F2	C19	sing	1.35Å	1.34Å
F3	C18	sing	1.35Å	1.34Å
C19	C18	doub	1.39Å	1.37Å	Aromatic
C19	C20	sing	1.39Å	1.38Å	Aromatic
C18	C17	sing	1.39Å	1.37Å	Aromatic
F1	C20	sing	1.35Å	1.34Å
C20	C15	doub	1.39Å	1.37Å	Aromatic
C17	F4	sing	1.35Å	1.34Å
C17	C16	doub	1.39Å	1.38Å	Aromatic
C15	C16	sing	1.39Å	1.38Å	Aromatic
C15	O5	sing	1.36Å	1.37Å
C16	F5	sing	1.35Å	1.35Å
O1	P1	doub	1.48Å	1.49Å
O5	C9	sing	1.36Å	1.39Å
C14	P1	sing	1.81Å	1.74Å
C14	C13	doub	1.33Å	1.32Å
P1	O3	sing	1.61Å	1.50Å
P1	O2	sing	1.61Å	1.52Å
C9	C10	doub	1.39Å	1.38Å	Aromatic
C9	C8	sing	1.40Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C13	C8	sing	1.48Å	1.46Å
C8	C7	doub	1.40Å	1.40Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C7	C12	sing	1.39Å	1.39Å	Aromatic
C7	S1	sing	1.76Å	1.77Å
S1	C5	sing	1.76Å	1.74Å
C5	C3	sing	1.42Å	1.39Å	Aromatic
C5	C6	doub	1.35Å	1.37Å	Aromatic
N2	C3	sing	1.35Å	1.36Å
N2	C2	doub	1.30Å	1.29Å
C3	C4	doub	1.40Å	1.40Å	Aromatic
C2	N1	sing	1.36Å	1.34Å
C6	N3	sing	1.37Å	1.36Å	Aromatic
C4	N3	sing	1.37Å	1.37Å	Aromatic
C4	C1	sing	1.41Å	1.42Å
N1	C1	sing	1.35Å	1.39Å
C1	O4	doub	1.22Å	1.24Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C6	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C2	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
O2	H10	sing	0.97Å	0.95Å
O3	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F2	C19	C18	119.4°	120.0°
F2	C19	C20	120.7°	120.0°
F3	C18	C19	119.5°	119.9°
F3	C18	C17	120.6°	120.0°
C18	C19	C20	119.9°	120.0°
C19	C18	C17	120.0°	120.1°
C19	C20	F1	120.1°	120.0°
C19	C20	C15	120.7°	119.9°
C18	C17	F4	119.6°	120.0°
C18	C17	C16	120.1°	120.0°
F1	C20	C15	119.2°	120.0°
C20	C15	C16	119.0°	120.0°
C20	C15	O5	117.1°	120.0°
F4	C17	C16	120.2°	119.9°
C17	C16	C15	120.2°	119.9°
C17	C16	F5	119.4°	120.0°
C16	C15	O5	123.9°	120.0°
C15	C16	F5	120.4°	120.1°
C15	O5	C9	122.8°	118.0°
O1	P1	C14	109.7°	109.5°
O1	P1	O3	103.7°	109.5°
O1	P1	O2	110.5°	109.4°
O5	C9	C10	123.7°	120.1°
O5	C9	C8	115.5°	120.1°
P1	C14	C13	123.9°	120.0°
C14	P1	O3	111.6°	109.5°
C14	P1	O2	108.4°	109.5°
P1	C14	H9	118.1°	120.0°
C14	C13	C8	124.7°	120.0°
C14	C13	H5	117.7°	120.0°
C13	C14	H9	118.1°	120.0°
O3	P1	O2	112.8°	109.5°
P1	O3	H11	109.5°	114.0°
P1	O2	H10	109.5°	114.0°
C10	C9	C8	120.8°	119.8°
C9	C10	C11	119.1°	120.2°
C9	C10	H4	120.4°	119.9°
C9	C8	C13	118.4°	120.2°
C9	C8	C7	119.8°	119.5°
C10	C11	C12	120.9°	120.4°
C11	C10	H4	120.5°	119.9°
C10	C11	H7	119.6°	119.8°
C13	C8	C7	121.7°	120.2°
C8	C13	H5	117.6°	120.0°
C8	C7	C12	119.1°	119.8°
C8	C7	S1	120.8°	120.1°
C11	C12	C7	120.2°	120.2°
C12	C11	H7	119.5°	119.8°
C11	C12	H8	119.9°	119.9°
C12	C7	S1	120.1°	120.2°
C7	C12	H8	119.9°	119.9°
C7	S1	C5	100.3°	103.0°
S1	C5	C3	126.0°	126.1°
S1	C5	C6	126.0°	126.2°
C3	C5	C6	107.8°	107.7°
C5	C3	N2	129.4°	133.9°
C5	C3	C4	107.8°	106.7°
C5	C6	N3	108.1°	109.3°
C5	C6	H3	126.0°	125.4°
C3	N2	C2	116.3°	121.0°
N2	C3	C4	122.8°	119.4°
N2	C2	N1	123.9°	122.1°
N2	C2	H6	118.0°	118.9°
C3	C4	N3	106.5°	107.4°
C3	C4	C1	120.4°	118.5°
C2	N1	C1	124.9°	120.6°
C2	N1	H1	117.5°	119.7°
N1	C2	H6	118.1°	119.0°
C6	N3	C4	109.8°	108.8°
C6	N3	H2	125.1°	125.5°
N3	C6	H3	126.0°	125.3°
N3	C4	C1	133.0°	134.0°
C4	N3	H2	125.1°	125.6°
C4	C1	N1	111.6°	118.4°
C4	C1	O4	127.5°	120.8°
N1	C1	O4	120.9°	120.8°
C1	N1	H1	117.6°	119.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F2	C19	C18	F3	1.7°	0.0°
F2	C19	C18	C20	178.7°	179.6°
F2	C19	C18	C17	178.4°	180.0°
F2	C19	C20	F1	0.4°	0.3°
F2	C19	C20	C15	178.1°	179.7°
F3	C18	C19	C17	179.9°	180.0°
F3	C18	C19	C20	179.6°	179.7°
F3	C18	C17	F4	0.8°	0.0°
F3	C18	C17	C16	179.5°	179.4°
C18	C19	C20	F1	179.1°	180.0°
C18	C19	C20	C15	0.5°	0.1°
C19	C18	C17	F4	179.1°	180.0°
C19	C18	C17	C16	0.6°	0.6°
C20	C19	C18	C17	0.3°	0.3°
C19	C20	F1	C15	178.6°	180.0°
C19	C20	C15	C16	0.1°	0.0°
C19	C20	C15	O5	178.6°	179.8°
C18	C17	F4	C16	179.7°	179.4°
C18	C17	C16	C15	1.3°	0.5°
C18	C17	C16	F5	179.3°	179.5°
F1	C20	C15	C16	178.4°	180.0°
F1	C20	C15	O5	0.0°	0.3°
C20	C15	C16	C17	1.0°	0.3°
C20	C15	C16	O5	178.4°	179.7°
C20	C15	C16	F5	179.0°	179.7°
C20	C15	O5	C9	114.5°	90.2°
F4	C17	C16	C15	178.5°	180.0°
F4	C17	C16	F5	0.5°	0.0°
C17	C16	C15	F5	178.0°	180.0°
C17	C16	C15	O5	179.4°	180.0°
C16	C15	O5	C9	67.1°	90.0°
O5	C15	C16	F5	2.6°	0.0°
C15	O5	C9	C10	3.8°	0.0°
C15	O5	C9	C8	176.5°	180.0°
O1	P1	C14	O3	114.4°	120.0°
O1	P1	C14	O2	120.8°	120.0°
O1	P1	C14	C13	137.9°	120.0°
O1	P1	O3	O2	119.6°	120.0°
O1	P1	C14	H9	42.1°	60.0°
O1	P1	O2	H10	0.0°	60.1°
O1	P1	O3	H11	0.0°	180.0°
O5	C9	C10	C8	179.6°	179.9°
O5	C9	C10	C11	179.9°	179.8°
O5	C9	C8	C13	2.7°	0.1°
O5	C9	C8	C7	178.8°	179.9°
O5	C9	C10	H4	0.1°	0.3°
P1	C14	C13	H9	180.0°	179.9°
C14	P1	O3	O2	122.4°	120.1°
P1	C14	C13	C8	167.4°	180.0°
P1	C14	C13	H5	12.6°	0.1°
C14	P1	O2	H10	120.2°	180.0°
C14	P1	O3	H11	118.0°	60.1°
C13	C14	P1	O3	107.7°	0.1°
C13	C14	P1	O2	17.1°	120.0°
C14	C13	C8	C9	86.7°	50.0°
C14	C13	C8	H5	180.0°	180.0°
C14	C13	C8	C7	89.3°	130.0°
O3	P1	C14	H9	72.3°	180.0°
O3	P1	O2	H10	115.6°	59.9°
O2	P1	C14	H9	162.8°	59.9°
O2	P1	O3	H11	119.6°	60.0°
C9	C10	C11	H4	180.0°	179.5°
C10	C9	C8	C13	177.7°	180.0°
C10	C9	C8	C7	1.6°	0.0°
C9	C10	C11	C12	0.3°	0.5°
C9	C10	C11	H7	179.7°	179.4°
C8	C9	C10	C11	0.3°	0.3°
C9	C8	C13	C7	176.1°	180.0°
C9	C8	C7	C12	2.3°	0.0°
C9	C8	C7	S1	179.4°	179.7°
C8	C9	C10	H4	179.7°	179.8°
C9	C8	C13	H5	93.3°	130.1°
C10	C11	C12	H7	180.0°	180.0°
C10	C11	C12	C7	0.4°	0.5°
C10	C11	C12	H8	179.6°	179.5°
C13	C8	C7	C12	178.3°	180.0°
C13	C8	C7	S1	4.6°	0.3°
C8	C13	C14	H9	12.6°	0.0°
C8	C7	C12	C11	1.7°	0.2°
C8	C7	C12	S1	177.1°	179.7°
C8	C7	S1	C5	142.5°	76.6°
C7	C8	C13	H5	90.7°	50.0°
C8	C7	C12	H8	178.3°	179.7°
C11	C12	C7	H8	180.0°	180.0°
C11	C12	C7	S1	178.8°	180.0°
C12	C11	C10	H4	179.7°	180.0°
C12	C7	S1	C5	34.6°	103.7°
C7	C12	C11	H7	179.6°	179.5°
C7	S1	C5	C3	103.9°	174.5°
C7	S1	C5	C6	71.6°	5.4°
S1	C7	C12	H8	1.2°	0.0°
S1	C5	C3	C6	176.2°	179.9°
S1	C5	C3	N2	1.8°	0.0°
S1	C5	C3	C4	178.3°	179.7°
S1	C5	C6	N3	178.1°	179.6°
S1	C5	C6	H3	1.9°	0.0°
C5	C3	N2	C4	180.0°	179.7°
C5	C3	N2	C2	179.4°	180.0°
C3	C5	C6	N3	1.9°	0.4°
C5	C3	C4	N3	1.5°	0.1°
C5	C3	C4	C1	179.7°	179.6°
C3	C5	C6	H3	178.1°	179.9°
C6	C5	C3	N2	177.9°	180.0°
C6	C5	C3	C4	2.1°	0.2°
C5	C6	N3	H3	180.0°	179.6°
C5	C6	N3	C4	1.0°	0.3°
C5	C6	N3	H2	179.1°	179.7°
C3	N2	C2	N1	1.2°	0.0°
N2	C3	C4	N3	178.5°	179.8°
N2	C3	C4	C1	0.4°	0.6°
C3	N2	C2	H6	178.8°	180.0°
C2	N2	C3	C4	0.6°	0.3°
N2	C2	N1	H6	180.0°	179.9°
N2	C2	N1	C1	0.9°	0.0°
N2	C2	N1	H1	179.1°	179.7°
C3	C4	N3	C6	0.4°	0.2°
C3	C4	N3	C1	177.8°	179.5°
C3	C4	C1	N1	0.6°	0.5°
C3	C4	C1	O4	178.6°	179.5°
C3	C4	N3	H2	179.6°	179.5°
C2	N1	C1	C4	0.1°	0.3°
C2	N1	C1	H1	180.0°	179.7°
C2	N1	C1	O4	179.2°	179.7°
C6	N3	C4	H2	180.0°	179.4°
C6	N3	C4	C1	178.2°	179.3°
N3	C4	C1	N1	178.2°	180.0°
N3	C4	C1	O4	1.0°	0.0°
C4	N3	C6	H3	179.0°	179.9°
C4	C1	N1	O4	179.3°	180.0°
C4	C1	N1	H1	179.9°	180.0°
C1	C4	N3	H2	1.8°	0.0°
C1	N1	C2	H6	179.1°	179.9°
O4	C1	N1	H1	0.8°	0.0°
H1	N1	C2	H6	0.9°	0.3°
H2	N3	C6	H3	0.9°	0.7°
H4	C10	C11	H7	0.3°	0.1°
H5	C13	C14	H9	167.4°	180.0°
H7	C11	C12	H8	0.4°	0.6°

Release date:	2023-05-17
Definition date:	2022-05-09
Last modified:	2023-05-12
Release status:	REL
Processing site:	PDBE
Derived from:	7ZSP