IJC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C	doub	1.21Å	1.23Å
O	C	sing	1.35Å	1.32Å
C	C1	sing	1.48Å	1.49Å
C2	C1	doub	1.40Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.40Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
O3	S	doub	1.42Å	1.44Å
C6	S	sing	1.76Å	1.63Å
C6	C5	doub	1.38Å	1.39Å	Aromatic
S	O2	doub	1.42Å	1.44Å
S	N	sing	1.66Å	1.60Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
O4	C7	doub	1.22Å	1.23Å
N	C7	sing	1.35Å	1.34Å
C12	O5	sing	1.43Å	1.43Å
C7	N1	sing	1.35Å	1.34Å
O5	C11	sing	1.36Å	1.36Å
N3	C11	doub	1.33Å	1.34Å	Aromatic
N3	C8	sing	1.32Å	1.34Å	Aromatic
N1	C8	sing	1.39Å	1.35Å
C11	C10	sing	1.39Å	1.39Å	Aromatic
C8	N2	doub	1.32Å	1.35Å	Aromatic
C10	C9	doub	1.38Å	1.39Å	Aromatic
N2	C9	sing	1.33Å	1.35Å	Aromatic
C9	CL	sing	1.74Å	1.79Å
O	H1	sing	0.97Å	0.95Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
N	H4	sing	0.97Å	1.00Å
C10	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.08Å	1.08Å
C5	H10	sing	1.08Å	1.08Å
N1	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C	O	121.4°	120.0°
O1	C	C1	120.6°	120.0°
O	C	C1	118.0°	120.0°
C	O	H1	109.5°	117.0°
C	C1	C2	115.1°	120.1°
C	C1	C6	122.5°	120.1°
C1	C2	C3	120.4°	119.8°
C2	C1	C6	122.4°	119.7°
C1	C2	H2	119.8°	120.1°
C2	C3	C4	118.6°	120.1°
C3	C2	H2	119.8°	120.1°
C2	C3	H3	120.7°	119.9°
C1	C6	S	124.2°	120.1°
C1	C6	C5	116.6°	119.8°
C3	C4	C5	120.6°	120.3°
C4	C3	H3	120.7°	120.0°
C3	C4	H9	119.7°	119.8°
O3	S	C6	112.3°	106.4°
O3	S	O2	109.1°	123.2°
O3	S	N	107.3°	106.4°
S	C6	C5	119.1°	120.1°
C6	S	O2	111.3°	106.4°
C6	S	N	109.0°	107.2°
C6	C5	C4	121.4°	120.2°
C6	C5	H10	119.3°	119.9°
O2	S	N	107.7°	106.4°
S	N	C7	122.9°	120.0°
S	N	H4	118.5°	120.0°
C5	C4	H9	119.7°	119.9°
C4	C5	H10	119.3°	119.9°
O4	C7	N	121.5°	120.0°
O4	C7	N1	123.8°	120.1°
N	C7	N1	114.7°	120.0°
C7	N	H4	118.6°	120.0°
C12	O5	C11	117.4°	117.0°
O5	C12	H6	109.5°	109.4°
O5	C12	H7	109.5°	109.4°
O5	C12	H8	109.5°	109.5°
C7	N1	C8	126.0°	120.0°
C7	N1	H11	117.0°	120.0°
O5	C11	N3	117.8°	120.5°
O5	C11	C10	121.8°	120.4°
C11	N3	C8	121.0°	120.7°
N3	C11	C10	120.4°	119.1°
N3	C8	N1	121.1°	119.2°
N3	C8	N2	120.0°	121.6°
N1	C8	N2	118.9°	119.2°
C8	N1	H11	117.0°	120.0°
C11	C10	C9	117.7°	118.4°
C11	C10	H5	121.1°	120.8°
C8	N2	C9	120.7°	120.9°
C10	C9	N2	120.2°	119.2°
C10	C9	CL	120.2°	120.4°
C9	C10	H5	121.1°	120.8°
N2	C9	CL	119.6°	120.4°
H6	C12	H7	109.5°	109.5°
H6	C12	H8	109.4°	109.5°
H7	C12	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C	O	C1	177.4°	179.9°
O1	C	C1	C2	55.1°	173.9°
O1	C	C1	C6	124.6°	6.5°
O1	C	O	H1	0.0°	0.1°
O	C	C1	C2	122.3°	6.2°
O	C	C1	C6	58.1°	173.5°
C	C1	C2	C6	179.7°	179.7°
C	C1	C2	C3	179.8°	180.0°
C	C1	C6	S	0.3°	0.0°
C	C1	C6	C5	180.0°	179.7°
C1	C	O	H1	177.3°	179.9°
C	C1	C2	H2	0.2°	0.1°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.1°	0.1°
C2	C1	C6	S	179.3°	179.7°
C2	C1	C6	C5	0.4°	0.6°
C1	C2	C3	H3	179.9°	180.0°
C3	C2	C1	C6	0.2°	0.3°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.3°	0.1°
C2	C3	C4	H9	179.7°	180.0°
C1	C6	S	O3	36.7°	175.7°
C1	C6	S	C5	179.6°	179.7°
C1	C6	S	O2	86.0°	51.3°
C1	C6	S	N	155.4°	62.2°
C1	C6	C5	C4	0.2°	0.6°
C6	C1	C2	H2	179.8°	179.8°
C1	C6	C5	H10	179.8°	179.7°
C3	C4	C5	C6	0.1°	0.3°
C3	C4	C5	H9	180.0°	179.9°
C4	C3	C2	H2	179.9°	180.0°
C3	C4	C5	H10	179.9°	179.9°
O3	S	C6	O2	122.7°	133.0°
O3	S	C6	N	118.7°	113.5°
O3	S	C6	C5	143.0°	4.1°
O3	S	O2	N	116.1°	122.9°
O3	S	N	C7	54.7°	49.1°
O3	S	N	H4	125.2°	131.0°
C6	S	O2	N	119.4°	114.1°
S	C6	C5	C4	179.4°	179.7°
C6	S	N	C7	67.1°	64.4°
C6	S	N	H4	112.9°	115.5°
S	C6	C5	H10	0.6°	0.1°
C5	C6	S	O2	94.4°	128.9°
C5	C6	S	N	24.3°	117.6°
C6	C5	C4	H10	180.0°	179.8°
C6	C5	C4	H9	179.9°	179.7°
O2	S	N	C7	172.1°	178.0°
O2	S	N	H4	7.9°	1.9°
S	N	C7	O4	5.0°	5.1°
S	N	C7	H4	180.0°	179.9°
S	N	C7	N1	175.0°	175.0°
C5	C4	C3	H3	179.7°	180.0°
O4	C7	N	N1	180.0°	179.9°
O4	C7	N1	C8	3.5°	0.0°
O4	C7	N	H4	175.0°	175.0°
O4	C7	N1	H11	176.5°	180.0°
N	C7	N1	C8	176.5°	180.0°
N	C7	N1	H11	3.5°	0.0°
C12	O5	C11	N3	4.7°	0.0°
C12	O5	C11	C10	175.0°	180.0°
O5	C12	H6	H7	120.0°	119.9°
O5	C12	H6	H8	120.0°	120.0°
O5	C12	H7	H8	120.0°	120.0°
C7	N1	C8	N3	13.8°	179.5°
C7	N1	C8	H11	180.0°	180.0°
C7	N1	C8	N2	167.2°	0.0°
N1	C7	N	H4	5.0°	4.9°
O5	C11	N3	C10	179.7°	180.0°
O5	C11	N3	C8	179.6°	179.5°
O5	C11	C10	C9	179.8°	180.0°
O5	C11	C10	H5	0.1°	0.3°
C11	O5	C12	H6	180.0°	60.0°
C11	O5	C12	H7	60.0°	180.0°
C11	O5	C12	H8	60.0°	60.0°
C11	N3	C8	N1	179.4°	179.7°
C11	N3	C8	N2	0.4°	0.8°
N3	C11	C10	C9	0.2°	0.0°
N3	C11	C10	H5	179.8°	179.7°
N3	C8	N1	N2	179.0°	179.5°
C8	N3	C11	C10	0.1°	0.5°
N3	C8	N2	C9	0.5°	0.5°
N3	C8	N1	H11	166.2°	0.5°
N1	C8	N2	C9	179.5°	180.0°
C11	C10	C9	H5	180.0°	179.7°
C11	C10	C9	N2	0.1°	0.2°
C11	C10	C9	CL	179.9°	179.7°
C8	N2	C9	C10	0.2°	0.0°
C8	N2	C9	CL	179.6°	180.0°
N2	C8	N1	H11	12.8°	180.0°
C10	C9	N2	CL	179.8°	179.9°
N2	C9	C10	H5	179.9°	179.9°
CL	C9	C10	H5	0.1°	0.0°
H2	C2	C3	H3	0.1°	0.1°
H3	C3	C4	H9	0.3°	0.0°
H6	C12	H7	H8	119.9°	120.1°
H9	C4	C5	H10	0.1°	0.0°

Release date:	2023-07-19
Definition date:	2022-07-05
Last modified:	2023-07-14
Release status:	REL
Processing site:	PDBJ
Derived from:	7YD2