QIM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	S	doub	1.42Å	1.44Å
C3	C2	doub	1.36Å	1.37Å	Aromatic
C3	C4	sing	1.40Å	1.42Å	Aromatic
C5	C4	doub	1.40Å	1.42Å	Aromatic
C5	N	sing	1.31Å	1.32Å	Aromatic
C2	C1	sing	1.39Å	1.39Å	Aromatic
C4	C18	sing	1.42Å	1.42Å	Aromatic
N	C6	doub	1.32Å	1.34Å	Aromatic
C1	S	sing	1.76Å	1.77Å
C1	C19	doub	1.36Å	1.37Å	Aromatic
C18	C19	sing	1.40Å	1.42Å	Aromatic
C18	C7	doub	1.41Å	1.43Å	Aromatic
C6	C7	sing	1.38Å	1.40Å	Aromatic
S	O1	doub	1.42Å	1.44Å
S	C	sing	1.81Å	1.75Å
C7	N1	sing	1.40Å	1.41Å
N1	C8	sing	1.35Å	1.35Å
C8	C9	sing	1.51Å	1.53Å
C8	O2	doub	1.21Å	1.23Å
C9	C10	sing	1.53Å	1.53Å
C9	C17	sing	1.51Å	1.52Å
C10	C11	sing	1.53Å	1.51Å
C11	O3	sing	1.43Å	1.44Å
C17	C16	doub	1.38Å	1.39Å	Aromatic
C17	C12	sing	1.38Å	1.40Å	Aromatic
C16	C15	sing	1.38Å	1.38Å	Aromatic
C12	O3	sing	1.36Å	1.38Å
C12	C13	doub	1.39Å	1.39Å	Aromatic
C15	CL	sing	1.74Å	1.74Å
C15	C14	doub	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.08Å	1.08Å
C2	H13	sing	1.08Å	1.08Å
C19	H14	sing	1.08Å	1.08Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	S	C1	108.1°	104.2°
O	S	O1	118.1°	121.1°
O	S	C	108.6°	110.5°
C2	C3	C4	120.8°	119.5°
C3	C2	C1	119.8°	121.1°
C2	C3	H12	119.6°	120.3°
C3	C2	H13	120.1°	119.5°
C3	C4	C5	123.2°	122.0°
C3	C4	C18	119.1°	119.3°
C4	C3	H12	119.6°	120.2°
C4	C5	N	124.2°	120.2°
C5	C4	C18	117.7°	118.7°
C4	C5	H2	117.9°	119.9°
C5	N	C6	117.6°	122.9°
N	C5	H2	117.9°	119.9°
C2	C1	S	119.7°	119.5°
C2	C1	C19	121.7°	121.0°
C1	C2	H13	120.1°	119.4°
C4	C18	C19	118.5°	119.7°
C4	C18	C7	118.0°	118.2°
N	C6	C7	125.0°	121.6°
N	C6	H3	117.5°	119.2°
S	C1	C19	118.5°	119.5°
C1	S	O1	108.2°	104.3°
C1	S	C	104.3°	104.4°
C1	C19	C18	120.0°	119.4°
C1	C19	H14	120.0°	120.3°
C19	C18	C7	123.5°	122.1°
C18	C19	H14	120.0°	120.3°
C18	C7	C6	117.4°	118.5°
C18	C7	N1	117.9°	120.8°
C6	C7	N1	124.6°	120.7°
C7	C6	H3	117.5°	119.2°
O1	S	C	108.5°	110.5°
S	C	H15	109.5°	109.4°
S	C	H16	109.5°	109.4°
S	C	H17	109.5°	109.5°
C7	N1	C8	128.2°	120.0°
C7	N1	H1	115.9°	120.0°
N1	C8	C9	114.5°	120.0°
N1	C8	O2	123.2°	120.0°
C8	N1	H1	115.9°	120.0°
C9	C8	O2	122.3°	120.0°
C8	C9	C10	110.9°	109.4°
C8	C9	C17	111.4°	109.4°
C8	C9	H11	108.3°	109.4°
C10	C9	C17	109.4°	109.7°
C9	C10	C11	109.9°	108.3°
C9	C10	H4	109.3°	109.7°
C9	C10	H5	109.4°	109.7°
C10	C9	H11	108.3°	109.5°
C9	C17	C16	121.6°	118.8°
C9	C17	C12	120.1°	121.4°
C17	C9	H11	108.5°	109.4°
C10	C11	O3	113.0°	108.4°
C11	C10	H4	109.4°	109.7°
C11	C10	H5	109.4°	109.7°
C10	C11	H9	108.6°	109.7°
C10	C11	H10	108.6°	109.7°
C11	O3	C12	117.4°	117.8°
O3	C11	H9	108.6°	109.7°
O3	C11	H10	108.6°	109.6°
C16	C17	C12	118.3°	119.9°
C17	C16	C15	119.9°	120.3°
C17	C16	H8	120.1°	119.9°
C17	C12	O3	123.2°	121.8°
C17	C12	C13	121.2°	119.7°
C16	C15	CL	119.0°	120.0°
C16	C15	C14	121.6°	120.0°
C15	C16	H8	120.1°	119.8°
O3	C12	C13	115.4°	118.5°
C12	C13	C14	119.8°	120.2°
C12	C13	H6	120.1°	119.9°
CL	C15	C14	119.1°	120.0°
C15	C14	C13	119.2°	119.9°
C15	C14	H7	120.4°	120.1°
C14	C13	H6	120.1°	119.9°
C13	C14	H7	120.4°	120.0°
H4	C10	H5	109.5°	109.7°
H9	C11	H10	109.5°	109.7°
H15	C	H16	109.5°	109.5°
H15	C	H17	109.5°	109.5°
H16	C	H17	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	S	C1	C2	57.7°	153.9°
O	S	C1	O1	129.1°	127.9°
O	S	C1	C	115.5°	116.0°
O	S	C1	C19	119.0°	26.3°
O	S	O1	C	124.1°	131.5°
O	S	C	H15	180.0°	51.6°
O	S	C	H16	60.0°	68.4°
O	S	C	H17	60.0°	171.6°
C2	C3	C4	H12	180.0°	179.9°
C2	C3	C4	C5	179.4°	179.7°
C3	C2	C1	H13	180.0°	179.9°
C2	C3	C4	C18	0.5°	0.0°
C3	C2	C1	S	175.5°	180.0°
C3	C2	C1	C19	1.0°	0.2°
C3	C4	C5	C18	178.9°	179.7°
C3	C4	C5	N	178.6°	179.7°
C4	C3	C2	C1	0.2°	0.1°
C3	C4	C18	C19	0.6°	0.3°
C3	C4	C18	C7	178.4°	179.7°
C3	C4	C5	H2	1.4°	0.2°
C4	C3	C2	H13	179.7°	180.0°
C4	C5	N	H2	180.0°	179.9°
C4	C5	N	C6	0.2°	0.0°
C5	C4	C18	C19	179.5°	180.0°
C5	C4	C18	C7	0.6°	0.0°
C5	C4	C3	H12	0.6°	0.3°
N	C5	C4	C18	0.4°	0.0°
C5	N	C6	C7	0.3°	0.0°
C5	N	C6	H3	179.8°	180.0°
C2	C1	S	C19	176.6°	179.8°
C2	C1	C19	C18	0.9°	0.5°
C2	C1	S	O1	173.3°	26.0°
C2	C1	S	C	57.8°	90.0°
C1	C2	C3	H12	179.8°	180.0°
C2	C1	C19	H14	179.1°	180.0°
C4	C18	C19	C1	0.1°	0.5°
C4	C18	C19	C7	178.9°	180.0°
C4	C18	C7	C6	0.7°	0.0°
C4	C18	C7	N1	175.5°	180.0°
C18	C4	C5	H2	179.7°	179.9°
C18	C4	C3	H12	179.5°	180.0°
C4	C18	C19	H14	179.9°	180.0°
N	C6	C7	C18	0.5°	0.1°
N	C6	C7	H3	180.0°	180.0°
N	C6	C7	N1	175.4°	180.0°
C6	N	C5	H2	179.9°	179.9°
S	C1	C19	C18	175.6°	179.7°
C1	S	O1	C	112.7°	111.7°
S	C1	C2	H13	4.5°	0.1°
S	C1	C19	H14	4.4°	0.2°
C1	S	C	H15	64.9°	60.0°
C1	S	C	H16	55.2°	180.0°
C1	S	C	H17	175.1°	60.0°
C1	C19	C18	H14	180.0°	179.5°
C1	C19	C18	C7	179.0°	179.5°
C19	C1	S	O1	10.1°	154.2°
C19	C1	S	C	125.6°	89.8°
C19	C1	C2	H13	179.0°	179.7°
C19	C18	C7	C6	179.6°	180.0°
C19	C18	C7	N1	3.4°	0.0°
C18	C7	C6	N1	175.9°	180.0°
C18	C7	N1	C8	85.1°	159.5°
C18	C7	N1	H1	94.9°	20.3°
C18	C7	C6	H3	179.5°	179.9°
C7	C18	C19	H14	1.0°	0.0°
C6	C7	N1	C8	90.8°	20.5°
C6	C7	N1	H1	89.2°	159.7°
O1	S	C	H15	50.3°	171.6°
O1	S	C	H16	170.4°	68.4°
O1	S	C	H17	69.7°	51.6°
S	C	H15	H16	120.0°	120.0°
S	C	H15	H17	120.0°	120.0°
S	C	H16	H17	120.0°	120.0°
C7	N1	C8	H1	180.0°	179.8°
C7	N1	C8	C9	173.5°	178.5°
C7	N1	C8	O2	4.3°	1.4°
N1	C7	C6	H3	4.6°	0.0°
N1	C8	C9	O2	177.8°	180.0°
N1	C8	C9	C10	91.5°	159.6°
N1	C8	C9	C17	146.4°	80.2°
N1	C8	C9	H11	27.2°	39.6°
C8	C9	C10	C17	123.3°	120.0°
C8	C9	C10	H11	118.6°	119.9°
C8	C9	C17	H11	119.1°	119.8°
C8	C9	C10	C11	72.9°	168.3°
C8	C9	C17	C16	83.1°	42.2°
C8	C9	C17	C12	95.5°	138.0°
C9	C8	N1	H1	6.5°	1.2°
C8	C9	C10	H4	47.2°	72.0°
C8	C9	C10	H5	167.0°	48.6°
O2	C8	C9	C10	86.3°	20.4°
O2	C8	C9	C17	35.8°	99.8°
O2	C8	N1	H1	175.7°	178.8°
O2	C8	C9	H11	155.1°	140.3°
C10	C9	C17	H11	117.9°	120.1°
C9	C10	C11	H4	120.1°	119.7°
C9	C10	C11	H5	120.1°	119.7°
C9	C10	C11	O3	57.9°	64.7°
C10	C9	C17	C16	153.9°	162.2°
C10	C9	C17	C12	27.5°	17.9°
C9	C10	H4	H5	119.8°	120.6°
C9	C10	C11	H9	62.6°	175.5°
C9	C10	C11	H10	178.4°	55.0°
C17	C9	C10	C11	50.4°	48.3°
C9	C17	C16	C12	178.6°	179.9°
C9	C17	C16	C15	176.0°	179.6°
C9	C17	C12	O3	8.7°	0.5°
C9	C17	C12	C13	176.1°	179.5°
C17	C9	C10	H4	170.5°	168.0°
C17	C9	C10	H5	69.7°	71.5°
C9	C17	C16	H8	4.0°	0.3°
C10	C11	O3	H9	120.5°	119.8°
C10	C11	O3	H10	120.5°	119.7°
C10	C11	O3	C12	38.7°	49.1°
C11	C10	H4	H5	119.8°	120.6°
C10	C11	H9	H10	118.4°	120.5°
C11	C10	C9	H11	168.5°	71.8°
C11	O3	C12	C17	13.7°	17.1°
C11	O3	C12	C13	170.9°	162.9°
O3	C11	C10	H4	178.0°	175.6°
O3	C11	C10	H5	62.2°	55.0°
O3	C11	H9	H10	118.4°	120.5°
C17	C16	C15	H8	180.0°	179.9°
C16	C17	C12	O3	172.7°	179.6°
C16	C17	C12	C13	2.4°	0.3°
C17	C16	C15	CL	172.1°	180.0°
C17	C16	C15	C14	1.9°	0.1°
C16	C17	C9	H11	36.0°	77.7°
C12	C17	C16	C15	2.5°	0.2°
C17	C12	O3	C13	175.4°	180.0°
C17	C12	C13	C14	1.6°	0.2°
C17	C12	C13	H6	178.4°	179.7°
C12	C17	C16	H8	177.5°	179.8°
C12	C17	C9	H11	145.4°	102.2°
C16	C15	CL	C14	174.1°	180.0°
C16	C15	C14	C13	1.0°	0.0°
C16	C15	C14	H7	179.0°	179.9°
O3	C12	C13	C14	173.9°	179.7°
O3	C12	C13	H6	6.1°	0.3°
C12	O3	C11	H9	81.8°	168.9°
C12	O3	C11	H10	159.2°	70.6°
C12	C13	C14	C15	0.8°	0.0°
C12	C13	C14	H6	180.0°	180.0°
C12	C13	C14	H7	179.2°	180.0°
CL	C15	C14	C13	173.0°	179.9°
CL	C15	C14	H7	7.1°	0.1°
CL	C15	C16	H8	7.9°	0.0°
C15	C14	C13	H7	180.0°	180.0°
C15	C14	C13	H6	179.1°	179.9°
C14	C15	C16	H8	178.2°	180.0°
H4	C10	C11	H9	57.5°	55.8°
H4	C10	C11	H10	61.5°	64.7°
H4	C10	C9	H11	71.5°	47.9°
H5	C10	C11	H9	177.3°	64.8°
H5	C10	C11	H10	58.3°	174.7°
H5	C10	C9	H11	48.4°	168.5°
H6	C13	C14	H7	0.9°	0.0°
H12	C3	C2	H13	0.2°	0.1°
H15	C	H16	H17	120.0°	120.1°

Release date:	2023-11-08
Definition date:	2023-08-18
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GIQ