WQN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.51Å	0.00Å
O1	C1	doub	1.21Å	0.00Å
C1	N1	sing	1.35Å	0.00Å
N1	C5	sing	1.48Å	0.00Å
N1	C3	sing	1.48Å	0.00Å
C5	C4	sing	1.53Å	0.00Å
C3	C4	sing	1.53Å	0.00Å
O3	S1	doub	1.42Å	0.00Å
C4	C6	sing	1.54Å	0.00Å
C4	O4	sing	1.42Å	0.00Å
C6	N2	sing	1.47Å	0.00Å
C12	C11	doub	1.38Å	0.00Å	Aromatic
C12	C7	sing	1.38Å	0.00Å	Aromatic
S1	N2	sing	1.66Å	0.00Å
S1	C7	sing	1.76Å	0.00Å
S1	O2	doub	1.42Å	0.00Å
N2	C13	sing	1.47Å	0.00Å
C11	C10	sing	1.38Å	0.00Å	Aromatic
O4	C14	sing	1.43Å	0.00Å
C7	C8	doub	1.38Å	0.00Å	Aromatic
C14	C13	sing	1.53Å	0.00Å
C10	BR1	sing	1.89Å	0.00Å
C10	C9	doub	1.38Å	0.00Å	Aromatic
C8	C9	sing	1.38Å	0.00Å	Aromatic
C11	H1	sing	1.08Å	0.00Å
C12	H2	sing	1.08Å	0.00Å
C13	H3	sing	1.09Å	0.00Å
C13	H4	sing	1.09Å	0.00Å
C14	H5	sing	1.09Å	0.00Å
C14	H6	sing	1.09Å	0.00Å
C2	H7	sing	1.09Å	0.00Å
C2	H8	sing	1.09Å	0.00Å
C3	H10	sing	1.09Å	0.00Å
C3	H11	sing	1.09Å	0.00Å
C5	H12	sing	1.09Å	0.00Å
C5	H13	sing	1.09Å	0.00Å
C6	H14	sing	1.09Å	0.00Å
C6	H15	sing	1.09Å	0.00Å
C8	H16	sing	1.08Å	0.00Å
C9	H17	sing	1.08Å	0.00Å
C2	CL1	sing	1.80Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	90.0°	120.0°
C2	C1	N1	90.0°	120.0°
C1	C2	H7	90.0°	109.5°
C1	C2	H8	90.0°	109.4°
C1	C2	CL1	90.0°	109.5°
O1	C1	N1	90.0°	120.0°
C1	N1	C5	90.0°	134.4°
C1	N1	C3	90.0°	134.5°
C5	N1	C3	90.0°	91.1°
N1	C5	C4	90.0°	86.0°
N1	C5	H12	90.0°	113.9°
N1	C5	H13	90.0°	113.9°
N1	C3	C4	90.0°	85.9°
N1	C3	H10	90.0°	113.8°
N1	C3	H11	90.0°	113.9°
C5	C4	C3	90.0°	86.8°
C5	C4	C6	90.0°	113.5°
C5	C4	O4	90.0°	113.9°
C4	C5	H12	90.0°	113.8°
C4	C5	H13	90.0°	113.8°
C3	C4	C6	90.0°	113.5°
C3	C4	O4	90.0°	113.7°
C4	C3	H10	90.0°	113.9°
C4	C3	H11	90.0°	113.8°
O3	S1	N2	90.0°	106.4°
O3	S1	C7	90.0°	106.4°
O3	S1	O2	90.0°	123.2°
C6	C4	O4	90.0°	113.0°
C4	C6	N2	90.0°	107.9°
C4	C6	H14	90.0°	109.8°
C4	C6	H15	90.0°	109.8°
C4	O4	C14	90.0°	114.0°
C6	N2	S1	90.0°	121.0°
C6	N2	C13	90.0°	117.9°
N2	C6	H14	90.0°	109.8°
N2	C6	H15	90.0°	109.8°
C11	C12	C7	90.0°	120.0°
C12	C11	C10	90.0°	120.0°
C12	C11	H1	90.0°	120.0°
C11	C12	H2	90.0°	120.0°
C12	C7	S1	90.0°	120.0°
C12	C7	C8	90.0°	120.0°
C7	C12	H2	90.0°	120.0°
N2	S1	C7	90.0°	107.2°
N2	S1	O2	90.0°	106.4°
S1	N2	C13	90.0°	121.1°
C7	S1	O2	90.0°	106.4°
S1	C7	C8	90.0°	120.0°
N2	C13	C14	90.0°	108.9°
N2	C13	H3	90.0°	109.6°
N2	C13	H4	90.0°	109.6°
C11	C10	BR1	90.0°	120.0°
C11	C10	C9	90.0°	120.0°
C10	C11	H1	90.0°	120.0°
O4	C14	C13	90.0°	109.3°
O4	C14	H5	90.0°	109.5°
O4	C14	H6	90.0°	109.5°
C7	C8	C9	90.0°	120.0°
C7	C8	H16	90.0°	120.0°
C14	C13	H3	90.0°	109.6°
C14	C13	H4	90.0°	109.6°
C13	C14	H5	90.0°	109.5°
C13	C14	H6	90.0°	109.5°
BR1	C10	C9	90.0°	120.0°
C10	C9	C8	90.0°	120.0°
C10	C9	H17	90.0°	120.0°
C9	C8	H16	90.0°	120.0°
C8	C9	H17	90.0°	120.0°
H3	C13	H4	90.0°	109.6°
H5	C14	H6	90.0°	109.5°
H7	C2	H8	90.0°	109.5°
H7	C2	CL1	90.0°	109.5°
H8	C2	CL1	90.0°	109.5°
H10	C3	H11	90.0°	113.0°
H12	C5	H13	90.0°	113.0°
H14	C6	H15	90.0°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	N1	90.0°	179.6°
C2	C1	N1	C5	90.0°	180.0°
C2	C1	N1	C3	90.0°	0.0°
C1	C2	H7	H8	90.0°	119.9°
C1	C2	H7	CL1	90.0°	120.0°
C1	C2	H8	CL1	90.0°	120.0°
O1	C1	N1	C5	90.0°	0.4°
O1	C1	N1	C3	90.0°	179.7°
O1	C1	C2	H7	90.0°	119.7°
O1	C1	C2	H8	90.0°	120.3°
O1	C1	C2	CL1	90.0°	0.3°
C1	N1	C5	C3	90.0°	180.0°
C1	N1	C5	C4	90.0°	155.7°
C1	N1	C3	C4	90.0°	155.7°
N1	C1	C2	H7	90.0°	59.9°
N1	C1	C2	H8	90.0°	60.1°
C1	N1	C3	H10	90.0°	90.0°
C1	N1	C3	H11	90.0°	41.5°
C1	N1	C5	H12	90.0°	41.4°
C1	N1	C5	H13	90.0°	90.1°
N1	C1	C2	CL1	90.0°	180.0°
N1	C5	C4	H12	90.0°	114.3°
N1	C5	C4	H13	90.0°	114.3°
C5	N1	C3	C4	90.0°	24.3°
N1	C5	C4	C6	90.0°	137.6°
N1	C5	C4	O4	90.0°	91.2°
C5	N1	C3	H10	90.0°	90.0°
C5	N1	C3	H11	90.0°	138.5°
N1	C5	H12	H13	90.0°	131.9°
N1	C3	C4	H10	90.0°	114.3°
N1	C3	C4	H11	90.0°	114.3°
N1	C3	C4	C6	90.0°	137.6°
N1	C3	C4	O4	90.0°	91.4°
N1	C3	H10	H11	90.0°	131.9°
C3	N1	C5	H12	90.0°	138.6°
C3	N1	C5	H13	90.0°	90.0°
C5	C4	C3	C6	90.0°	114.3°
C5	C4	C3	O4	90.0°	114.7°
C5	C4	C6	O4	90.0°	131.6°
C5	C4	C6	N2	90.0°	179.9°
C5	C4	O4	C14	90.0°	170.5°
C5	C4	C3	H10	90.0°	90.9°
C5	C4	C3	H11	90.0°	137.7°
C4	C5	H12	H13	90.0°	131.7°
C5	C4	C6	H14	90.0°	60.5°
C5	C4	C6	H15	90.0°	60.3°
C3	C4	C6	O4	90.0°	131.4°
C3	C4	C6	N2	90.0°	83.1°
C3	C4	O4	C14	90.0°	73.2°
C4	C3	H10	H11	90.0°	131.8°
C3	C4	C5	H12	90.0°	137.7°
C3	C4	C5	H13	90.0°	91.0°
C3	C4	C6	H14	90.0°	36.6°
C3	C4	C6	H15	90.0°	157.3°
O3	S1	N2	C6	90.0°	156.5°
O3	S1	C7	C12	90.0°	23.5°
O3	S1	N2	C7	90.0°	113.5°
O3	S1	N2	O2	90.0°	132.9°
O3	S1	C7	O2	90.0°	132.9°
O3	S1	N2	C13	90.0°	23.5°
O3	S1	C7	C8	90.0°	156.5°
C4	C6	N2	H14	90.0°	119.6°
C4	C6	N2	H15	90.0°	119.6°
C4	C6	N2	S1	90.0°	131.7°
C4	C6	N2	C13	90.0°	48.3°
C6	C4	O4	C14	90.0°	58.1°
C6	C4	C3	H10	90.0°	23.4°
C6	C4	C3	H11	90.0°	108.0°
C6	C4	C5	H12	90.0°	108.1°
C6	C4	C5	H13	90.0°	23.3°
C4	C6	H14	H15	90.0°	120.7°
O4	C4	C6	N2	90.0°	48.3°
C4	O4	C14	C13	90.0°	60.0°
C4	O4	C14	H5	90.0°	59.9°
C4	O4	C14	H6	90.0°	179.9°
O4	C4	C3	H10	90.0°	154.4°
O4	C4	C3	H11	90.0°	23.0°
O4	C4	C5	H12	90.0°	23.1°
O4	C4	C5	H13	90.0°	154.4°
O4	C4	C6	H14	90.0°	167.9°
O4	C4	C6	H15	90.0°	71.3°
C6	N2	S1	C13	90.0°	180.0°
C6	N2	S1	C7	90.0°	90.0°
C6	N2	S1	O2	90.0°	23.6°
C6	N2	C13	C14	90.0°	52.3°
C6	N2	C13	H3	90.0°	67.6°
C6	N2	C13	H4	90.0°	172.1°
N2	C6	H14	H15	90.0°	120.8°
C11	C12	C7	H2	90.0°	179.9°
C11	C12	C7	S1	90.0°	180.0°
C12	C11	C10	H1	90.0°	179.9°
C11	C12	C7	C8	90.0°	0.0°
C12	C11	C10	BR1	90.0°	180.0°
C12	C11	C10	C9	90.0°	0.3°
C12	C7	S1	N2	90.0°	90.0°
C12	C7	S1	C8	90.0°	180.0°
C12	C7	S1	O2	90.0°	156.4°
C7	C12	C11	C10	90.0°	0.1°
C12	C7	C8	C9	90.0°	0.3°
C7	C12	C11	H1	90.0°	179.9°
C12	C7	C8	H16	90.0°	180.0°
N2	S1	C7	O2	90.0°	113.6°
N2	S1	C7	C8	90.0°	90.0°
S1	N2	C13	C14	90.0°	127.7°
S1	N2	C13	H3	90.0°	112.4°
S1	N2	C13	H4	90.0°	7.9°
S1	N2	C6	H14	90.0°	12.1°
S1	N2	C6	H15	90.0°	108.7°
C7	S1	N2	C13	90.0°	90.0°
S1	C7	C8	C9	90.0°	179.8°
S1	C7	C12	H2	90.0°	0.1°
S1	C7	C8	H16	90.0°	0.0°
O2	S1	N2	C13	90.0°	156.4°
O2	S1	C7	C8	90.0°	23.5°
N2	C13	C14	O4	90.0°	54.2°
N2	C13	C14	H3	90.0°	119.8°
N2	C13	C14	H4	90.0°	119.9°
N2	C13	H3	H4	90.0°	120.3°
N2	C13	C14	H5	90.0°	65.8°
N2	C13	C14	H6	90.0°	174.2°
C13	N2	C6	H14	90.0°	167.9°
C13	N2	C6	H15	90.0°	71.3°
C11	C10	BR1	C9	90.0°	179.7°
C11	C10	C9	C8	90.0°	0.5°
C10	C11	C12	H2	90.0°	180.0°
C11	C10	C9	H17	90.0°	179.7°
O4	C14	C13	H5	90.0°	119.9°
O4	C14	C13	H6	90.0°	120.0°
O4	C14	C13	H3	90.0°	65.7°
O4	C14	C13	H4	90.0°	174.1°
O4	C14	H5	H6	90.0°	120.1°
C7	C8	C9	C10	90.0°	0.5°
C7	C8	C9	H16	90.0°	179.8°
C8	C7	C12	H2	90.0°	180.0°
C7	C8	C9	H17	90.0°	179.7°
C14	C13	H3	H4	90.0°	120.3°
C13	C14	H5	H6	90.0°	120.0°
BR1	C10	C9	C8	90.0°	179.7°
BR1	C10	C11	H1	90.0°	0.1°
BR1	C10	C9	H17	90.0°	0.0°
C10	C9	C8	H17	90.0°	179.8°
C9	C10	C11	H1	90.0°	179.8°
C10	C9	C8	H16	90.0°	179.7°
H1	C11	C12	H2	90.0°	0.1°
H3	C13	C14	H5	90.0°	174.4°
H3	C13	C14	H6	90.0°	54.3°
H4	C13	C14	H5	90.0°	54.1°
H4	C13	C14	H6	90.0°	65.9°
H7	C2	H8	CL1	90.0°	120.1°
H16	C8	C9	H17	90.0°	0.1°

Release date:	2025-03-19
Definition date:	2023-10-10
Last modified:	2025-03-14
Release status:	REL
Processing site:	PDBE