K5I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C18	trip	1.14Å	1.14Å
C18	C2	sing	1.43Å	1.43Å
F1	C	sing	1.40Å	1.30Å
F	C	sing	1.40Å	1.31Å
S1	C3	sing	1.76Å	1.75Å
C2	C1	doub	1.40Å	1.40Å	Aromatic
C2	C3	sing	1.41Å	1.40Å	Aromatic
C	C1	sing	1.51Å	1.50Å
C	F2	sing	1.40Å	1.32Å
C1	C9	sing	1.38Å	1.38Å	Aromatic
C3	N	doub	1.32Å	1.33Å	Aromatic
N	C4	sing	1.33Å	1.34Å	Aromatic
C9	C4	doub	1.40Å	1.38Å	Aromatic
C4	C5	sing	1.47Å	1.46Å
C5	S	sing	1.76Å	1.70Å	Aromatic
C5	C6	doub	1.35Å	1.36Å	Aromatic
S	C8	sing	1.76Å	1.68Å	Aromatic
C6	C7	sing	1.38Å	1.39Å	Aromatic
C7	C8	doub	1.34Å	1.34Å	Aromatic
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
S1	C10	sing	1.81Å	79.00Å
C10	C11	sing	1.51Å	0.00Å
C10	C12	sing	1.51Å	0.00Å
C11	O1	doub	1.21Å	0.00Å
C11	O2	sing	1.34Å	0.00Å
C12	C15	sing	1.38Å	0.00Å	Aromatic
C15	C16	doub	1.38Å	0.00Å	Aromatic
C16	C17	sing	1.38Å	0.00Å	Aromatic
C17	C19	doub	1.38Å	0.00Å	Aromatic
C19	C20	sing	1.38Å	0.00Å	Aromatic
C20	C12	doub	1.38Å	0.00Å	Aromatic
C10	H1	sing	1.09Å	0.00Å
O2	H6	sing	0.97Å	0.00Å
C15	H7	sing	1.08Å	0.00Å
C16	H8	sing	1.08Å	0.00Å
C17	H9	sing	1.08Å	0.00Å
C19	H10	sing	1.08Å	0.00Å
C20	H11	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C18	C2	177.1°	179.9°
C18	C2	C1	121.7°	120.5°
C18	C2	C3	120.2°	120.5°
F1	C	F	106.0°	109.5°
F1	C	C1	112.3°	109.4°
F1	C	F2	106.1°	109.5°
F	C	C1	112.4°	109.5°
F	C	F2	107.2°	109.5°
S1	C3	C2	117.7°	119.8°
S1	C3	N	119.4°	119.7°
C3	S1	C10	78.1°	100.0°
C1	C2	C3	118.1°	119.0°
C2	C1	C	120.6°	120.7°
C2	C1	C9	118.8°	118.5°
C2	C3	N	122.8°	120.5°
C1	C	F2	112.4°	109.4°
C	C1	C9	120.0°	120.8°
C1	C9	C4	118.8°	119.4°
C1	C9	H5	120.6°	120.3°
C3	N	C4	118.4°	121.6°
N	C4	C9	123.0°	120.9°
N	C4	C5	116.4°	119.5°
C9	C4	C5	120.5°	119.5°
C4	C9	H5	120.6°	120.3°
C4	C5	S	120.3°	125.3°
C4	C5	C6	128.7°	125.2°
S	C5	C6	110.9°	109.5°
C5	S	C8	91.6°	91.0°
C5	C6	C7	112.4°	114.6°
C5	C6	H2	123.8°	122.7°
S	C8	C7	112.4°	109.8°
S	C8	H4	123.8°	125.1°
C6	C7	C8	112.7°	115.1°
C7	C6	H2	123.8°	122.7°
C6	C7	H3	123.7°	122.4°
C8	C7	H3	123.7°	122.5°
C7	C8	H4	123.8°	125.1°
S1	C10	C11	90.0°	109.5°
S1	C10	C12	90.0°	109.5°
S1	C10	H1	90.0°	109.5°
C11	C10	C12	90.0°	109.5°
C10	C11	O1	90.0°	120.0°
C10	C11	O2	90.0°	120.0°
C11	C10	H1	90.0°	109.4°
C10	C12	C15	90.0°	120.0°
C10	C12	C20	90.0°	120.0°
C12	C10	H1	90.0°	109.5°
O1	C11	O2	90.0°	120.0°
C11	O2	H6	90.0°	117.0°
C12	C15	C16	90.0°	120.0°
C15	C12	C20	90.0°	120.1°
C12	C15	H7	90.0°	120.0°
C15	C16	C17	90.0°	120.0°
C16	C15	H7	90.0°	120.0°
C15	C16	H8	90.0°	120.0°
C16	C17	C19	90.0°	120.0°
C17	C16	H8	90.0°	120.0°
C16	C17	H9	90.0°	120.0°
C17	C19	C20	90.0°	120.0°
C19	C17	H9	90.0°	120.0°
C17	C19	H10	90.0°	120.0°
C19	C20	C12	90.0°	120.0°
C20	C19	H10	90.0°	120.0°
C19	C20	H11	90.0°	120.0°
C12	C20	H11	90.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C18	C2	C1	1.1°	34.2°
N1	C18	C2	C3	179.6°	145.8°
C18	C2	C3	S1	6.5°	0.0°
C18	C2	C1	C3	178.5°	180.0°
C18	C2	C1	C	10.5°	0.3°
C18	C2	C1	C9	177.8°	180.0°
C18	C2	C3	N	176.5°	180.0°
F1	C	F	C1	123.1°	120.0°
F1	C	F	F2	113.0°	120.0°
F1	C	C1	C2	75.0°	179.7°
F1	C	C1	F2	119.5°	120.0°
F1	C	C1	C9	113.3°	0.0°
F	C	C1	C2	44.5°	60.3°
F	C	C1	F2	121.1°	120.0°
F	C	C1	C9	127.2°	120.0°
S1	C3	C2	C1	175.0°	180.0°
S1	C3	C2	N	177.0°	180.0°
S1	C3	N	C4	175.6°	180.0°
C3	S1	C10	C11	90.0°	65.0°
C3	S1	C10	C12	90.0°	175.0°
C3	S1	C10	H1	90.0°	55.0°
C2	C1	C	C9	171.7°	179.7°
C2	C1	C	F2	165.5°	59.7°
C1	C2	C3	N	2.0°	0.0°
C2	C1	C9	C4	1.0°	0.1°
C2	C1	C9	H5	179.0°	180.0°
C3	C2	C1	C	171.0°	179.8°
C3	C2	C1	C9	0.8°	0.0°
C2	C3	N	C4	1.4°	0.1°
C2	C3	S1	C10	101.2°	180.0°
C	C1	C9	C4	172.8°	179.8°
C	C1	C9	H5	7.2°	0.3°
F2	C	C1	C9	6.2°	120.0°
C1	C9	C4	N	1.7°	0.1°
C1	C9	C4	H5	180.0°	180.0°
C1	C9	C4	C5	175.5°	180.0°
C3	N	C4	C9	0.5°	0.1°
C3	N	C4	C5	176.8°	180.0°
N	C3	S1	C10	81.6°	0.0°
N	C4	C9	C5	177.2°	179.9°
N	C4	C5	S	0.2°	179.9°
N	C4	C5	C6	176.3°	0.2°
N	C4	C9	H5	178.3°	180.0°
C9	C4	C5	S	177.2°	0.1°
C9	C4	C5	C6	1.0°	179.7°
C4	C5	S	C6	176.8°	179.8°
C4	C5	S	C8	176.0°	179.9°
C4	C5	C6	C7	175.5°	180.0°
C4	C5	C6	H2	4.5°	0.1°
C5	C4	C9	H5	4.5°	0.1°
S	C5	C6	C7	0.9°	0.2°
C5	S	C8	C7	0.4°	0.4°
S	C5	C6	H2	179.1°	179.7°
C5	S	C8	H4	179.6°	179.9°
C6	C5	S	C8	0.8°	0.3°
C5	C6	C7	H2	180.0°	179.9°
C5	C6	C7	C8	0.6°	0.1°
C5	C6	C7	H3	179.4°	180.0°
S	C8	C7	C6	0.0°	0.3°
S	C8	C7	H4	180.0°	179.7°
S	C8	C7	H3	180.0°	179.8°
C6	C7	C8	H3	180.0°	179.9°
C6	C7	C8	H4	180.0°	179.9°
C8	C7	C6	H2	179.4°	180.0°
H2	C6	C7	H3	0.6°	0.1°
H3	C7	C8	H4	0.0°	0.1°
S1	C10	C11	C12	90.0°	120.0°
S1	C10	C11	H1	90.0°	120.0°
S1	C10	C12	H1	90.0°	120.1°
S1	C10	C11	O1	90.0°	110.0°
S1	C10	C11	O2	90.0°	70.0°
S1	C10	C12	C15	90.0°	120.0°
S1	C10	C12	C20	90.0°	60.2°
C11	C10	C12	H1	90.0°	119.9°
C10	C11	O1	O2	90.0°	180.0°
C11	C10	C12	C15	90.0°	120.0°
C11	C10	C12	C20	90.0°	59.7°
C10	C11	O2	H6	90.0°	180.0°
C12	C10	C11	O1	90.0°	130.0°
C12	C10	C11	O2	90.0°	50.0°
C10	C12	C15	C20	90.0°	179.7°
C10	C12	C15	C16	90.0°	180.0°
C10	C12	C20	C19	90.0°	179.8°
C10	C12	C15	H7	90.0°	0.0°
C10	C12	C20	H11	90.0°	0.2°
O1	C11	C10	H1	90.0°	10.1°
O1	C11	O2	H6	90.0°	0.0°
O2	C11	C10	H1	90.0°	170.0°
C12	C15	C16	H7	90.0°	180.0°
C12	C15	C16	C17	90.0°	0.0°
C15	C12	C20	C19	90.0°	0.5°
C15	C12	C10	H1	90.0°	0.0°
C12	C15	C16	H8	90.0°	179.9°
C15	C12	C20	H11	90.0°	179.9°
C15	C16	C17	H8	90.0°	179.9°
C15	C16	C17	C19	90.0°	0.1°
C16	C15	C12	C20	90.0°	0.3°
C15	C16	C17	H9	90.0°	179.9°
C16	C17	C19	H9	90.0°	180.0°
C16	C17	C19	C20	90.0°	0.2°
C17	C16	C15	H7	90.0°	180.0°
C16	C17	C19	H10	90.0°	180.0°
C17	C19	C20	H10	90.0°	179.8°
C17	C19	C20	C12	90.0°	0.4°
C19	C17	C16	H8	90.0°	180.0°
C17	C19	C20	H11	90.0°	180.0°
C19	C20	C12	H11	90.0°	179.6°
C20	C19	C17	H9	90.0°	179.9°
C20	C12	C10	H1	90.0°	179.7°
C20	C12	C15	H7	90.0°	179.7°
C12	C20	C19	H10	90.0°	179.7°
H7	C15	C16	H8	90.0°	0.1°
H8	C16	C17	H9	90.0°	0.0°
H9	C17	C19	H10	90.0°	0.0°
H10	C19	C20	H11	90.0°	0.1°

Release date:	2022-11-16
Definition date:	2022-05-19
Last modified:	2022-11-11
Release status:	REL
Processing site:	PDBE
Derived from:	7ZWS