JKI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C8	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C8	N1	sing	1.32Å	1.40Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
N1	C7	doub	1.33Å	1.34Å	Aromatic
C11	C7	sing	1.39Å	1.39Å	Aromatic
C7	C5	sing	1.48Å	1.39Å
C5	C4	doub	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
O2	S1	doub	1.42Å	1.53Å
C6	C1	doub	1.39Å	1.39Å	Aromatic
C16	C17	doub	1.38Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
C3	C2	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.39Å	1.39Å	Aromatic
C1	N2	sing	1.40Å	1.34Å
C17	C12	sing	1.38Å	1.39Å	Aromatic
S1	C15	sing	1.76Å	1.77Å
S1	O1	doub	1.42Å	1.52Å
S1	N2	sing	1.66Å	1.69Å
C15	C14	doub	1.38Å	1.39Å	Aromatic
C12	BR	sing	1.89Å	1.86Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.39Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
C3	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.08Å	1.08Å
C17	H12	sing	1.08Å	1.08Å
N2	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C9	C10	119.4°	119.4°
C9	C8	N1	120.0°	120.8°
C9	C8	H3	120.0°	119.6°
C8	C9	H7	120.3°	120.3°
C9	C10	C11	119.4°	118.5°
C9	C10	H4	120.3°	120.7°
C10	C9	H7	120.3°	120.3°
C8	N1	C7	120.5°	121.7°
N1	C8	H3	120.0°	119.6°
C10	C11	C7	120.5°	119.0°
C11	C10	H4	120.3°	120.7°
C10	C11	H8	119.8°	120.4°
N1	C7	C11	120.2°	120.6°
N1	C7	C5	120.3°	119.8°
C11	C7	C5	119.4°	119.7°
C7	C11	H8	119.7°	120.5°
C7	C5	C4	119.9°	120.1°
C7	C5	C6	120.3°	120.1°
C4	C5	C6	119.7°	119.8°
C5	C4	C3	120.3°	120.1°
C5	C4	H1	119.8°	119.9°
C5	C6	C1	120.3°	119.8°
C5	C6	H2	119.8°	120.1°
C4	C3	C2	119.7°	120.2°
C3	C4	H1	119.9°	120.0°
C4	C3	H6	120.2°	119.9°
O2	S1	C15	109.7°	106.4°
O2	S1	O1	107.7°	123.2°
O2	S1	N2	114.3°	106.4°
C6	C1	C2	119.7°	119.9°
C6	C1	N2	121.5°	120.0°
C1	C6	H2	119.9°	120.1°
C17	C16	C15	120.1°	120.0°
C16	C17	C12	119.9°	120.0°
C17	C16	H11	120.0°	120.0°
C16	C17	H12	120.0°	120.0°
C16	C15	S1	119.3°	120.0°
C16	C15	C14	119.9°	120.0°
C15	C16	H11	120.0°	120.0°
C3	C2	C1	120.3°	120.2°
C3	C2	H5	119.9°	119.9°
C2	C3	H6	120.1°	119.9°
C2	C1	N2	118.8°	120.1°
C1	C2	H5	119.9°	119.9°
C1	N2	S1	122.1°	120.0°
C1	N2	H13	106.2°	120.0°
C17	C12	BR	119.2°	120.0°
C17	C12	C13	120.4°	120.0°
C12	C17	H12	120.1°	120.0°
C15	S1	O1	109.4°	106.4°
C15	S1	N2	108.8°	107.2°
S1	C15	C14	120.8°	120.0°
O1	S1	N2	106.8°	106.4°
S1	N2	H13	106.2°	120.0°
C15	C14	C13	120.0°	120.0°
C15	C14	H10	120.0°	120.0°
BR	C12	C13	120.4°	120.0°
C12	C13	C14	119.7°	120.0°
C12	C13	H9	120.1°	120.0°
C14	C13	H9	120.1°	120.0°
C13	C14	H10	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C9	C10	H7	180.0°	179.8°
C9	C8	N1	H3	180.0°	180.0°
C8	C9	C10	C11	0.2°	0.2°
C9	C8	N1	C7	0.0°	0.1°
C8	C9	C10	H4	179.8°	179.8°
C10	C9	C8	N1	0.1°	0.2°
C9	C10	C11	H4	180.0°	180.0°
C9	C10	C11	C7	0.4°	0.0°
C10	C9	C8	H3	180.0°	179.7°
C9	C10	C11	H8	179.6°	180.0°
C8	N1	C7	C11	0.2°	0.3°
C8	N1	C7	C5	179.8°	180.0°
N1	C8	C9	H7	180.0°	180.0°
C10	C11	C7	N1	0.3°	0.3°
C10	C11	C7	H8	180.0°	180.0°
C10	C11	C7	C5	180.0°	179.9°
C11	C10	C9	H7	179.8°	180.0°
N1	C7	C11	C5	179.6°	179.6°
N1	C7	C5	C4	154.8°	175.3°
N1	C7	C5	C6	25.3°	4.6°
C7	N1	C8	H3	180.0°	180.0°
N1	C7	C11	H8	179.6°	179.7°
C11	C7	C5	C4	24.8°	5.1°
C11	C7	C5	C6	155.0°	175.0°
C7	C11	C10	H4	179.7°	180.0°
C7	C5	C4	C6	179.8°	179.9°
C7	C5	C4	C3	179.9°	179.9°
C7	C5	C6	C1	179.4°	179.9°
C7	C5	C4	H1	0.1°	0.4°
C7	C5	C6	H2	0.6°	0.1°
C5	C7	C11	H8	0.0°	0.1°
C5	C4	C3	H1	180.0°	179.7°
C4	C5	C6	C1	0.8°	0.0°
C5	C4	C3	C2	0.2°	0.0°
C4	C5	C6	H2	179.2°	180.0°
C5	C4	C3	H6	179.8°	179.7°
C6	C5	C4	C3	0.3°	0.1°
C5	C6	C1	H2	180.0°	180.0°
C5	C6	C1	C2	1.1°	0.0°
C5	C6	C1	N2	179.5°	180.0°
C6	C5	C4	H1	179.7°	179.7°
C4	C3	C2	H6	180.0°	179.8°
C4	C3	C2	C1	0.5°	0.0°
C4	C3	C2	H5	179.5°	179.9°
O2	S1	C15	C16	26.6°	161.6°
O2	S1	N2	C1	4.2°	51.8°
O2	S1	C15	O1	117.9°	132.9°
O2	S1	C15	N2	125.7°	113.5°
O2	S1	O1	N2	123.2°	123.0°
O2	S1	C15	C14	154.4°	18.3°
O2	S1	N2	H13	126.0°	128.2°
C6	C1	C2	C3	1.0°	0.1°
C6	C1	C2	N2	178.5°	180.0°
C6	C1	N2	S1	41.2°	133.8°
C6	C1	C2	H5	179.1°	180.0°
C6	C1	N2	H13	163.0°	46.2°
C17	C16	C15	H11	180.0°	179.4°
C16	C17	C12	H12	180.0°	179.5°
C17	C16	C15	S1	179.2°	179.8°
C17	C16	C15	C14	0.2°	0.3°
C16	C17	C12	BR	179.6°	179.7°
C16	C17	C12	C13	0.3°	0.6°
C15	C16	C17	C12	0.3°	0.6°
C16	C15	S1	C14	179.0°	179.9°
C16	C15	S1	O1	91.3°	28.6°
C16	C15	S1	N2	152.3°	84.9°
C16	C15	C14	C13	0.6°	0.0°
C16	C15	C14	H10	179.4°	180.0°
C15	C16	C17	H12	179.7°	180.0°
C3	C2	C1	H5	180.0°	179.9°
C3	C2	C1	N2	179.5°	180.0°
C2	C3	C4	H1	179.8°	179.7°
C2	C1	N2	S1	140.3°	46.2°
C2	C1	C6	H2	178.9°	180.0°
C1	C2	C3	H6	179.5°	179.8°
C2	C1	N2	H13	18.6°	133.8°
C1	N2	S1	C15	127.2°	61.7°
C1	N2	S1	O1	114.8°	175.2°
C1	N2	S1	H13	121.8°	180.0°
N2	C1	C6	H2	0.5°	0.0°
N2	C1	C2	H5	0.6°	0.1°
C17	C12	BR	C13	179.9°	179.7°
C17	C12	C13	C14	0.1°	0.3°
C17	C12	C13	H9	179.9°	179.8°
C12	C17	C16	H11	179.7°	180.0°
C15	S1	O1	N2	117.6°	114.1°
S1	C15	C14	C13	179.6°	180.0°
S1	C15	C14	H10	0.4°	0.1°
S1	C15	C16	H11	0.8°	0.3°
C15	S1	N2	H13	111.1°	118.3°
O1	S1	C15	C14	87.7°	151.3°
O1	S1	N2	H13	7.0°	4.8°
N2	S1	C15	C14	28.7°	95.2°
C15	C14	C13	C12	0.6°	0.0°
C15	C14	C13	H10	180.0°	179.9°
C15	C14	C13	H9	179.5°	180.0°
C14	C15	C16	H11	179.8°	179.8°
BR	C12	C13	C14	180.0°	180.0°
BR	C12	C13	H9	0.0°	0.0°
BR	C12	C17	H12	0.4°	0.2°
C12	C13	C14	H9	180.0°	180.0°
C12	C13	C14	H10	179.4°	180.0°
C13	C12	C17	H12	179.7°	180.0°
H1	C4	C3	H6	0.2°	0.1°
H3	C8	C9	H7	0.0°	0.0°
H4	C10	C9	H7	0.2°	0.0°
H4	C10	C11	H8	0.4°	0.0°
H5	C2	C3	H6	0.5°	0.3°
H9	C13	C14	H10	0.6°	0.1°
H11	C16	C17	H12	0.2°	0.5°

Release date:	2023-05-17
Definition date:	2022-05-04
Last modified:	2023-05-12
Release status:	REL
Processing site:	PDBE
Derived from:	7ZRB