A1JNN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C9	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C9	C8	sing	1.38Å	1.38Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C8	CL1	sing	1.74Å	1.73Å
C8	C7	doub	1.38Å	1.38Å	Aromatic
C12	C7	sing	1.38Å	1.40Å	Aromatic
C12	CL2	sing	1.74Å	1.75Å
C7	C6	sing	1.51Å	1.51Å
C6	C5	sing	1.51Å	1.51Å
C5	O5	doub	1.21Å	1.22Å
C5	N2	sing	1.35Å	1.33Å
N2	C3	sing	1.46Å	1.45Å
O4	C4	doub	1.21Å	1.18Å
C4	C3	sing	1.51Å	1.54Å
C3	C2	sing	1.53Å	1.54Å
C2	C1	sing	1.53Å	1.53Å
C2	N1	sing	1.47Å	1.47Å
O1	S1	doub	1.42Å	1.43Å
N1	S1	sing	1.66Å	1.64Å
S1	O3	doub	1.42Å	1.50Å
S1	O2	sing	1.52Å	1.43Å
C4	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.09Å	1.10Å
N1	H3	sing	0.97Å	1.00Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
N2	H10	sing	0.97Å	1.00Å
C9	H11	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
O2	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C10	C11	120.0°	120.1°
C10	C9	C8	118.7°	120.0°
C10	C9	H11	120.6°	120.1°
C9	C10	H12	120.0°	119.9°
C10	C11	C12	119.4°	120.1°
C11	C10	H12	120.0°	120.0°
C10	C11	H13	120.3°	120.0°
C9	C8	CL1	118.5°	120.0°
C9	C8	C7	124.0°	120.0°
C8	C9	H11	120.7°	119.9°
C11	C12	C7	122.6°	119.9°
C11	C12	CL2	118.3°	120.0°
C12	C11	H13	120.3°	119.9°
CL1	C8	C7	117.4°	120.0°
C8	C7	C12	115.2°	120.0°
C8	C7	C6	120.7°	120.0°
C7	C12	CL2	119.0°	120.0°
C12	C7	C6	124.0°	120.0°
C7	C6	C5	114.2°	109.5°
C7	C6	H4	108.3°	109.4°
C7	C6	H5	108.3°	109.4°
C6	C5	O5	121.6°	120.0°
C6	C5	N2	115.7°	120.0°
C5	C6	H4	108.3°	109.5°
C5	C6	H5	108.3°	109.5°
O5	C5	N2	122.6°	120.0°
C5	N2	C3	117.4°	120.0°
C5	N2	H10	121.3°	120.0°
N2	C3	C4	110.6°	109.5°
N2	C3	C2	110.5°	109.5°
N2	C3	H9	109.1°	109.5°
C3	N2	H10	121.3°	120.0°
O4	C4	C3	118.2°	120.0°
O4	C4	H1	120.9°	120.0°
C4	C3	C2	110.8°	109.5°
C3	C4	H1	120.9°	120.0°
C4	C3	H9	107.9°	109.5°
C3	C2	C1	108.7°	109.5°
C3	C2	N1	106.6°	109.4°
C3	C2	H2	108.8°	109.5°
C2	C3	H9	107.9°	109.5°
C1	C2	N1	114.3°	109.5°
C1	C2	H2	108.8°	109.5°
C2	C1	H6	109.5°	109.4°
C2	C1	H7	109.5°	109.4°
C2	C1	H8	109.5°	109.5°
C2	N1	S1	121.3°	120.0°
N1	C2	H2	109.5°	109.5°
C2	N1	H3	106.5°	120.0°
O1	S1	N1	106.5°	106.4°
O1	S1	O3	109.9°	123.1°
O1	S1	O2	118.7°	106.4°
N1	S1	O3	105.7°	106.4°
N1	S1	O2	101.7°	107.2°
S1	N1	H3	106.4°	120.0°
O3	S1	O2	112.9°	106.4°
S1	O2	H14	109.5°	114.0°
H4	C6	H5	109.5°	109.4°
H6	C1	H7	109.4°	109.5°
H6	C1	H8	109.5°	109.5°
H7	C1	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C10	C11	H12	180.0°	180.0°
C10	C9	C8	H11	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.3°
C10	C9	C8	CL1	178.4°	180.0°
C10	C9	C8	C7	1.7°	0.4°
C9	C10	C11	H13	179.9°	180.0°
C11	C10	C9	C8	0.4°	0.1°
C10	C11	C12	H13	180.0°	179.8°
C10	C11	C12	C7	0.5°	0.3°
C10	C11	C12	CL2	178.7°	180.0°
C11	C10	C9	H11	179.6°	179.9°
C9	C8	CL1	C7	177.0°	179.6°
C9	C8	C7	C12	2.2°	0.3°
C9	C8	C7	C6	179.9°	179.8°
C8	C9	C10	H12	179.5°	180.0°
C11	C12	C7	C8	1.6°	0.0°
C11	C12	C7	CL2	178.2°	179.7°
C11	C12	C7	C6	179.2°	179.9°
C12	C11	C10	H12	179.9°	179.7°
CL1	C8	C7	C12	179.0°	180.0°
CL1	C8	C7	C6	3.3°	0.1°
CL1	C8	C9	H11	1.6°	0.0°
C8	C7	C12	C6	177.7°	179.9°
C8	C7	C12	CL2	179.7°	179.7°
C8	C7	C6	C5	68.3°	89.9°
C8	C7	C6	H4	171.0°	30.1°
C8	C7	C6	H5	52.3°	150.1°
C7	C8	C9	H11	178.3°	179.6°
C12	C7	C6	C5	114.1°	90.0°
C12	C7	C6	H4	6.6°	150.0°
C12	C7	C6	H5	125.2°	30.1°
C7	C12	C11	H13	179.5°	179.9°
CL2	C12	C7	C6	2.6°	0.2°
CL2	C12	C11	H13	1.3°	0.3°
C7	C6	C5	H4	120.7°	120.0°
C7	C6	C5	H5	120.7°	120.0°
C7	C6	C5	O5	21.0°	0.0°
C7	C6	C5	N2	162.4°	180.0°
C7	C6	H4	H5	117.8°	119.9°
C6	C5	O5	N2	176.4°	180.0°
C6	C5	N2	C3	161.0°	180.0°
C5	C6	H4	H5	117.8°	120.0°
C6	C5	N2	H10	19.0°	0.0°
O5	C5	N2	C3	15.6°	0.0°
O5	C5	C6	H4	99.7°	120.0°
O5	C5	C6	H5	141.7°	120.0°
O5	C5	N2	H10	164.4°	180.0°
C5	N2	C3	H10	180.0°	180.0°
C5	N2	C3	C4	62.1°	85.0°
C5	N2	C3	C2	174.8°	155.0°
N2	C5	C6	H4	76.9°	60.0°
N2	C5	C6	H5	41.7°	60.0°
C5	N2	C3	H9	56.3°	35.0°
N2	C3	C4	O4	60.3°	0.0°
N2	C3	C4	C2	122.9°	120.0°
N2	C3	C4	H9	119.2°	120.0°
N2	C3	C2	H9	119.2°	120.0°
N2	C3	C2	C1	72.5°	60.0°
N2	C3	C2	N1	163.8°	180.0°
N2	C3	C4	H1	119.7°	180.0°
N2	C3	C2	H2	45.7°	60.0°
O4	C4	C3	H1	180.0°	180.0°
O4	C4	C3	C2	62.6°	120.0°
O4	C4	C3	H9	179.5°	120.0°
C4	C3	C2	H9	117.9°	120.0°
C4	C3	C2	C1	164.6°	180.0°
C4	C3	C2	N1	40.9°	60.0°
C4	C3	C2	H2	77.2°	60.0°
C4	C3	N2	H10	117.9°	95.0°
C3	C2	C1	N1	119.0°	120.0°
C3	C2	C1	H2	118.3°	120.0°
C3	C2	N1	H2	117.5°	120.0°
C3	C2	N1	S1	143.0°	145.0°
C2	C3	C4	H1	117.5°	60.0°
C3	C2	N1	H3	21.4°	35.0°
C3	C2	C1	H6	180.0°	60.0°
C3	C2	C1	H7	60.0°	180.0°
C3	C2	C1	H8	60.0°	60.0°
C2	C3	N2	H10	5.2°	25.0°
C1	C2	N1	H2	122.4°	120.0°
C1	C2	N1	S1	96.9°	95.0°
C1	C2	N1	H3	141.5°	85.0°
C2	C1	H6	H7	120.0°	119.9°
C2	C1	H6	H8	120.0°	120.0°
C2	C1	H7	H8	120.0°	120.0°
C1	C2	C3	H9	46.7°	60.0°
C2	N1	S1	O1	57.8°	48.5°
C2	N1	S1	H3	121.6°	180.0°
C2	N1	S1	O3	59.1°	178.6°
C2	N1	S1	O2	177.2°	65.0°
N1	C2	C1	H6	61.0°	180.0°
N1	C2	C1	H7	59.0°	60.0°
N1	C2	C1	H8	179.0°	60.0°
N1	C2	C3	H9	77.0°	60.0°
O1	S1	N1	O3	116.9°	132.9°
O1	S1	N1	O2	125.0°	113.5°
O1	S1	O3	O2	135.1°	123.0°
O1	S1	N1	H3	63.8°	131.5°
O1	S1	O2	H14	130.8°	66.4°
N1	S1	O3	O2	110.4°	114.1°
S1	N1	C2	H2	25.5°	25.0°
N1	S1	O2	H14	112.8°	180.0°
O3	S1	N1	H3	179.3°	1.4°
O3	S1	O2	H14	0.0°	66.5°
O2	S1	N1	H3	61.1°	115.0°
H1	C4	C3	H9	0.5°	60.0°
H2	C2	N1	H3	96.1°	155.0°
H2	C2	C1	H6	61.8°	60.0°
H2	C2	C1	H7	178.3°	60.0°
H2	C2	C1	H8	58.3°	180.0°
H2	C2	C3	H9	165.0°	180.0°
H6	C1	H7	H8	120.0°	120.1°
H9	C3	N2	H10	123.7°	145.0°
H11	C9	C10	H12	0.4°	0.0°
H12	C10	C11	H13	0.1°	0.0°

Release date:	2026-02-18
Definition date:	2025-08-22
Last modified:	2026-02-13
Release status:	REL
Processing site:	PDBE
Derived from:	9SG7