UZF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C16	sing	1.81Å	1.82Å
O1	C15	doub	1.21Å	1.22Å
C16	C15	sing	1.51Å	1.51Å
C15	N1	sing	1.35Å	1.38Å
C14	C13	doub	1.38Å	1.38Å	Aromatic
C14	C10	sing	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.37Å	Aromatic
N1	C10	sing	1.39Å	1.45Å
N1	C6	sing	1.39Å	1.45Å
C10	C9	doub	1.37Å	1.40Å	Aromatic
C12	C11	doub	1.38Å	1.38Å	Aromatic
C1	C6	doub	1.40Å	1.39Å	Aromatic
C1	C2	sing	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.37Å	1.40Å	Aromatic
C9	C11	sing	1.39Å	1.40Å	Aromatic
C9	C8	sing	1.50Å	1.51Å
C2	C3	doub	1.38Å	1.38Å	Aromatic
C5	C7	sing	1.51Å	1.51Å
C5	C4	doub	1.40Å	1.39Å	Aromatic
C7	C8	sing	1.51Å	1.54Å
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.08Å	1.08Å
C1	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.08Å	1.08Å
C3	H14	sing	1.08Å	1.08Å
S1	H15	sing	1.35Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C16	C15	112.1°	109.5°
S1	C16	H11	108.8°	109.4°
S1	C16	H12	108.8°	109.5°
C16	S1	H15	102.0°	103.0°
O1	C15	C16	121.4°	120.0°
O1	C15	N1	121.0°	120.0°
C16	C15	N1	117.6°	120.0°
C15	C16	H11	108.8°	109.5°
C15	C16	H12	108.8°	109.5°
C15	N1	C10	120.5°	118.5°
C15	N1	C6	123.2°	118.5°
C13	C14	C10	120.3°	119.2°
C14	C13	C12	120.0°	120.0°
C14	C13	H6	120.0°	120.0°
C13	C14	H10	119.9°	120.4°
C14	C10	N1	117.1°	121.4°
C14	C10	C9	120.8°	121.0°
C10	C14	H10	119.8°	120.4°
C13	C12	C11	119.7°	120.5°
C12	C13	H6	120.0°	120.0°
C13	C12	H9	120.1°	119.8°
C10	N1	C6	116.2°	123.1°
N1	C10	C9	122.0°	117.7°
N1	C6	C1	121.4°	115.7°
N1	C6	C5	117.9°	124.3°
C10	C9	C11	116.9°	119.9°
C10	C9	C8	126.8°	120.0°
C12	C11	C9	122.2°	119.5°
C12	C11	H8	118.9°	120.2°
C11	C12	H9	120.1°	119.7°
C6	C1	C2	120.2°	120.9°
C1	C6	C5	120.7°	120.0°
C6	C1	H7	119.9°	119.6°
C1	C2	C3	120.0°	119.3°
C2	C1	H7	119.9°	119.5°
C1	C2	H13	120.0°	120.3°
C6	C5	C7	119.1°	127.3°
C6	C5	C4	117.6°	118.5°
C11	C9	C8	116.3°	120.1°
C9	C11	H8	118.9°	120.3°
C9	C8	C7	118.8°	112.5°
C9	C8	H4	107.1°	108.9°
C9	C8	H5	107.1°	108.8°
C2	C3	C4	119.8°	119.9°
C3	C2	H13	120.0°	120.4°
C2	C3	H14	120.1°	120.1°
C7	C5	C4	123.2°	114.3°
C5	C7	C8	111.4°	114.4°
C5	C7	H2	109.0°	108.5°
C5	C7	H3	109.0°	108.5°
C5	C4	C3	121.6°	121.5°
C5	C4	H1	119.2°	119.2°
C8	C7	H2	109.0°	108.5°
C8	C7	H3	108.9°	108.5°
C7	C8	H4	107.1°	108.9°
C7	C8	H5	107.1°	108.9°
C3	C4	H1	119.2°	119.3°
C4	C3	H14	120.1°	120.0°
H2	C7	H3	109.5°	108.3°
H4	C8	H5	109.5°	108.9°
H11	C16	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C16	C15	O1	14.6°	5.1°
S1	C16	C15	H11	120.4°	120.0°
S1	C16	C15	H12	120.4°	120.0°
S1	C16	C15	N1	167.2°	175.0°
S1	C16	H11	H12	118.8°	120.0°
O1	C15	C16	N1	178.2°	179.9°
O1	C15	N1	C10	5.9°	175.2°
O1	C15	N1	C6	177.2°	4.5°
O1	C15	C16	H11	105.8°	125.1°
O1	C15	C16	H12	135.0°	114.8°
C16	C15	N1	C10	175.9°	4.7°
C16	C15	N1	C6	1.0°	175.6°
C15	C16	H11	H12	118.8°	120.0°
C15	C16	S1	H15	6.4°	180.0°
C15	N1	C10	C14	55.5°	64.9°
C15	N1	C10	C6	177.1°	179.8°
C15	N1	C10	C9	127.4°	114.9°
C15	N1	C6	C1	71.4°	45.0°
C15	N1	C6	C5	111.7°	135.6°
N1	C15	C16	H11	72.4°	55.0°
N1	C15	C16	H12	46.8°	65.1°
C13	C14	C10	H10	180.0°	180.0°
C14	C13	C12	H6	180.0°	179.9°
C13	C14	C10	N1	179.1°	179.0°
C13	C14	C10	C9	1.9°	0.7°
C14	C13	C12	C11	0.1°	0.4°
C14	C13	C12	H9	179.9°	179.7°
C10	C14	C13	C12	0.8°	0.0°
C14	C10	N1	C9	177.1°	179.8°
C14	C10	N1	C6	121.6°	114.9°
C14	C10	C9	C11	2.1°	1.1°
C14	C10	C9	C8	179.5°	177.7°
C10	C14	C13	H6	179.2°	179.9°
C13	C12	C11	H9	180.0°	180.0°
C13	C12	C11	C9	0.2°	0.0°
C13	C12	C11	H8	179.9°	180.0°
C12	C13	C14	H10	179.2°	180.0°
C10	N1	C6	C1	105.6°	134.8°
C10	N1	C6	C5	71.3°	44.6°
N1	C10	C9	C11	179.1°	178.6°
N1	C10	C9	C8	2.5°	2.5°
N1	C10	C14	H10	0.9°	1.0°
C6	N1	C10	C9	55.5°	65.4°
N1	C6	C1	C5	176.8°	179.4°
N1	C6	C1	C2	178.9°	177.8°
N1	C6	C5	C7	1.5°	3.5°
N1	C6	C5	C4	178.5°	177.1°
N1	C6	C1	H7	1.1°	2.2°
C10	C9	C11	C12	1.3°	0.8°
C10	C9	C11	C8	178.5°	178.8°
C10	C9	C8	C7	0.2°	69.7°
C10	C9	C8	H4	121.1°	51.1°
C10	C9	C8	H5	121.5°	169.7°
C10	C9	C11	H8	178.8°	179.2°
C9	C10	C14	H10	178.0°	179.2°
C12	C11	C9	H8	180.0°	180.0°
C12	C11	C9	C8	179.8°	178.1°
C11	C12	C13	H6	179.9°	179.5°
C6	C1	C2	H7	180.0°	179.9°
C6	C1	C2	C3	1.4°	0.0°
C1	C6	C5	C7	178.4°	177.1°
C1	C6	C5	C4	1.6°	2.3°
C6	C1	C2	H13	178.6°	179.9°
C2	C1	C6	C5	2.1°	1.6°
C1	C2	C3	H13	180.0°	179.9°
C1	C2	C3	C4	0.0°	0.9°
C1	C2	C3	H14	180.0°	178.9°
C6	C5	C7	C4	180.0°	179.4°
C6	C5	C7	C8	71.0°	12.4°
C6	C5	C4	C3	0.2°	1.5°
C6	C5	C4	H1	179.8°	178.5°
C6	C5	C7	H2	49.3°	133.6°
C6	C5	C7	H3	168.7°	108.9°
C5	C6	C1	H7	177.9°	178.3°
C11	C9	C8	C7	178.2°	109.2°
C11	C9	C8	H4	60.5°	130.0°
C11	C9	C8	H5	56.8°	11.5°
C9	C11	C12	H9	179.8°	180.0°
C9	C8	C7	C5	56.3°	66.3°
C9	C8	C7	H4	121.3°	120.8°
C9	C8	C7	H5	121.3°	120.6°
C9	C8	C7	H2	64.0°	172.5°
C9	C8	C7	H3	176.6°	55.0°
C9	C8	H4	H5	115.8°	118.5°
C8	C9	C11	H8	0.2°	1.9°
C2	C3	C4	C5	0.6°	0.2°
C2	C3	C4	H14	180.0°	179.8°
C2	C3	C4	H1	179.4°	179.8°
C3	C2	C1	H7	178.7°	180.0°
C5	C7	C8	H2	120.3°	121.3°
C5	C7	C8	H3	120.3°	121.3°
C7	C5	C4	C3	179.8°	178.0°
C7	C5	C4	H1	0.2°	2.0°
C5	C7	H2	H3	119.1°	117.6°
C5	C7	C8	H4	65.0°	54.6°
C5	C7	C8	H5	177.6°	173.1°
C4	C5	C7	C8	109.0°	167.1°
C5	C4	C3	H1	180.0°	180.0°
C4	C5	C7	H2	130.7°	45.8°
C4	C5	C7	H3	11.3°	71.6°
C5	C4	C3	H14	179.4°	179.7°
C8	C7	H2	H3	119.1°	117.6°
C7	C8	H4	H5	115.8°	118.6°
C4	C3	C2	H13	180.0°	179.0°
H1	C4	C3	H14	0.5°	0.3°
H2	C7	C8	H4	174.7°	66.7°
H2	C7	C8	H5	57.3°	51.9°
H3	C7	C8	H4	55.2°	175.9°
H3	C7	C8	H5	62.1°	65.6°
H6	C13	C12	H9	0.1°	0.5°
H6	C13	C14	H10	0.8°	0.1°
H7	C1	C2	H13	1.4°	0.1°
H8	C11	C12	H9	0.2°	0.0°
H11	C16	S1	H15	114.0°	60.0°
H12	C16	S1	H15	126.7°	60.0°
H13	C2	C3	H14	0.0°	1.2°

Release date:	2023-08-30
Definition date:	2023-06-30
Last modified:	2023-08-25
Release status:	REL
Processing site:	PDBJ
Derived from:	8HTV