A1D9A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C10	sing	1.74Å	0.00Å
C10	C9	doub	1.38Å	0.00Å	Aromatic
C10	C11	sing	1.38Å	0.00Å	Aromatic
C9	C8	sing	1.38Å	0.00Å	Aromatic
C11	C12	doub	1.38Å	0.00Å	Aromatic
C17	C18	doub	1.38Å	0.00Å	Aromatic
C17	C16	sing	1.38Å	0.00Å	Aromatic
CL2	C16	sing	1.74Å	0.00Å
C18	C13	sing	1.38Å	0.00Å	Aromatic
C8	C7	doub	1.38Å	0.00Å	Aromatic
C12	C7	sing	1.38Å	0.00Å	Aromatic
C16	C15	doub	1.38Å	0.00Å	Aromatic
C7	C6	sing	1.51Å	0.00Å
C13	C6	sing	1.51Å	0.00Å
C13	C14	doub	1.38Å	0.00Å	Aromatic
C15	C14	sing	1.38Å	0.00Å	Aromatic
C6	C4	sing	1.51Å	0.00Å
C4	S1	sing	1.71Å	0.00Å	Aromatic
C4	C5	doub	1.34Å	0.00Å	Aromatic
S1	C3	sing	1.76Å	0.00Å	Aromatic
O2	C25	doub	1.21Å	0.00Å
C5	C2	sing	1.37Å	0.00Å	Aromatic
C25	O3	sing	1.34Å	0.00Å
C25	C20	sing	1.51Å	0.00Å
C3	C2	doub	1.37Å	0.00Å	Aromatic
C3	C19	sing	1.47Å	0.00Å
N1	C19	sing	1.35Å	0.00Å
N1	C20	sing	1.46Å	0.00Å
C2	C1	sing	1.51Å	0.00Å
C19	O1	doub	1.22Å	0.00Å
C20	C21	sing	1.53Å	0.00Å
C22	C23	sing	1.53Å	0.00Å
C22	C21	sing	1.53Å	0.00Å
C23	N2	sing	1.46Å	0.00Å
N2	C24	doub	1.30Å	0.00Å
C24	N3	sing	1.37Å	0.00Å
C24	N4	sing	1.37Å	0.00Å
N1	H1	sing	0.97Å	0.00Å
N3	H2	sing	0.97Å	0.00Å
N3	H3	sing	0.97Å	0.00Å
C5	H4	sing	1.08Å	0.00Å
C6	H5	sing	1.09Å	0.00Å
C8	H6	sing	1.08Å	0.00Å
C15	H7	sing	1.08Å	0.00Å
C17	H8	sing	1.08Å	0.00Å
C20	H9	sing	1.09Å	0.00Å
C21	H10	sing	1.09Å	0.00Å
C21	H11	sing	1.09Å	0.00Å
C22	H12	sing	1.09Å	0.00Å
C22	H13	sing	1.09Å	0.00Å
C1	H14	sing	1.09Å	0.00Å
C1	H15	sing	1.09Å	0.00Å
C1	H16	sing	1.09Å	0.00Å
O3	H18	sing	0.97Å	0.00Å
N4	H19	sing	0.97Å	0.00Å
N4	H20	sing	0.97Å	0.00Å
C9	H21	sing	1.08Å	0.00Å
C11	H22	sing	1.08Å	0.00Å
C12	H23	sing	1.08Å	0.00Å
C14	H24	sing	1.08Å	0.00Å
C18	H25	sing	1.08Å	0.00Å
C23	H26	sing	1.09Å	0.00Å
C23	H27	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C10	C9	90.0°	120.0°
CL1	C10	C11	90.0°	120.0°
C9	C10	C11	90.0°	120.0°
C10	C9	C8	90.0°	119.9°
C10	C9	H21	90.0°	120.0°
C10	C11	C12	90.0°	120.0°
C10	C11	H22	90.0°	120.0°
C9	C8	C7	90.0°	120.1°
C9	C8	H6	90.0°	119.9°
C8	C9	H21	90.0°	120.0°
C11	C12	C7	90.0°	120.0°
C12	C11	H22	90.0°	120.0°
C11	C12	H23	90.0°	120.0°
C18	C17	C16	90.0°	120.0°
C17	C18	C13	90.0°	120.0°
C18	C17	H8	90.0°	120.0°
C17	C18	H25	90.0°	120.0°
C17	C16	CL2	90.0°	120.0°
C17	C16	C15	90.0°	120.0°
C16	C17	H8	90.0°	120.0°
CL2	C16	C15	90.0°	120.0°
C18	C13	C6	90.0°	120.0°
C18	C13	C14	90.0°	120.0°
C13	C18	H25	90.0°	120.0°
C8	C7	C12	90.0°	120.0°
C8	C7	C6	90.0°	120.0°
C7	C8	H6	90.0°	120.0°
C12	C7	C6	90.0°	119.9°
C7	C12	H23	90.0°	120.0°
C16	C15	C14	90.0°	120.0°
C16	C15	H7	90.0°	120.0°
C7	C6	C13	90.0°	109.5°
C7	C6	C4	90.0°	109.4°
C7	C6	H5	90.0°	109.5°
C6	C13	C14	90.0°	120.0°
C13	C6	C4	90.0°	109.5°
C13	C6	H5	90.0°	109.5°
C13	C14	C15	90.0°	120.0°
C13	C14	H24	90.0°	120.0°
C14	C15	H7	90.0°	120.0°
C15	C14	H24	90.0°	120.0°
C6	C4	S1	90.0°	124.5°
C6	C4	C5	90.0°	124.5°
C4	C6	H5	90.0°	109.5°
S1	C4	C5	90.0°	111.0°
C4	S1	C3	90.0°	91.6°
C4	C5	C2	90.0°	115.1°
C4	C5	H4	90.0°	122.5°
S1	C3	C2	90.0°	109.1°
S1	C3	C19	90.0°	125.5°
O2	C25	O3	90.0°	120.0°
O2	C25	C20	90.0°	120.0°
C5	C2	C3	90.0°	113.3°
C5	C2	C1	90.0°	123.3°
C2	C5	H4	90.0°	122.4°
O3	C25	C20	90.0°	120.0°
C25	O3	H18	90.0°	117.0°
C25	C20	N1	90.0°	109.5°
C25	C20	C21	90.0°	109.4°
C25	C20	H9	90.0°	109.5°
C2	C3	C19	90.0°	125.4°
C3	C2	C1	90.0°	123.4°
C3	C19	N1	90.0°	120.0°
C3	C19	O1	90.0°	120.0°
C19	N1	C20	90.0°	120.0°
N1	C19	O1	90.0°	120.1°
C19	N1	H1	90.0°	120.1°
N1	C20	C21	90.0°	109.5°
C20	N1	H1	90.0°	120.0°
N1	C20	H9	90.0°	109.5°
C2	C1	H14	90.0°	109.5°
C2	C1	H15	90.0°	109.5°
C2	C1	H16	90.0°	109.5°
C20	C21	C22	90.0°	109.5°
C21	C20	H9	90.0°	109.5°
C20	C21	H10	90.0°	109.4°
C20	C21	H11	90.0°	109.4°
C23	C22	C21	90.0°	109.5°
C22	C23	N2	90.0°	109.4°
C23	C22	H12	90.0°	109.5°
C23	C22	H13	90.0°	109.4°
C22	C23	H26	90.0°	109.4°
C22	C23	H27	90.0°	109.4°
C22	C21	H10	90.0°	109.5°
C22	C21	H11	90.0°	109.5°
C21	C22	H12	90.0°	109.5°
C21	C22	H13	90.0°	109.5°
C23	N2	C24	90.0°	120.0°
N2	C23	H26	90.0°	109.5°
N2	C23	H27	90.0°	109.5°
N2	C24	N3	90.0°	120.0°
N2	C24	N4	90.0°	120.0°
N3	C24	N4	90.0°	120.0°
C24	N3	H2	90.0°	120.0°
C24	N3	H3	90.0°	120.0°
C24	N4	H19	90.0°	120.0°
C24	N4	H20	90.0°	120.0°
H2	N3	H3	90.0°	120.0°
H10	C21	H11	90.0°	109.5°
H12	C22	H13	90.0°	109.5°
H14	C1	H15	90.0°	109.5°
H14	C1	H16	90.0°	109.4°
H15	C1	H16	90.0°	109.4°
H19	N4	H20	90.0°	119.9°
H26	C23	H27	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C10	C9	C11	90.0°	179.7°
CL1	C10	C9	C8	90.0°	180.0°
CL1	C10	C11	C12	90.0°	180.0°
CL1	C10	C9	H21	90.0°	0.0°
CL1	C10	C11	H22	90.0°	0.3°
C10	C9	C8	H21	90.0°	180.0°
C9	C10	C11	C12	90.0°	0.3°
C10	C9	C8	C7	90.0°	0.0°
C10	C9	C8	H6	90.0°	180.0°
C9	C10	C11	H22	90.0°	180.0°
C11	C10	C9	C8	90.0°	0.3°
C10	C11	C12	H22	90.0°	179.7°
C10	C11	C12	C7	90.0°	0.1°
C11	C10	C9	H21	90.0°	179.7°
C10	C11	C12	H23	90.0°	180.0°
C9	C8	C7	H6	90.0°	179.9°
C9	C8	C7	C12	90.0°	0.3°
C9	C8	C7	C6	90.0°	180.0°
C11	C12	C7	C8	90.0°	0.2°
C11	C12	C7	H23	90.0°	179.9°
C11	C12	C7	C6	90.0°	180.0°
C18	C17	C16	H8	90.0°	180.0°
C18	C17	C16	CL2	90.0°	180.0°
C17	C18	C13	H25	90.0°	180.0°
C18	C17	C16	C15	90.0°	0.3°
C17	C18	C13	C6	90.0°	179.9°
C17	C18	C13	C14	90.0°	0.2°
C17	C16	CL2	C15	90.0°	179.7°
C16	C17	C18	C13	90.0°	0.0°
C17	C16	C15	C14	90.0°	0.3°
C17	C16	C15	H7	90.0°	179.8°
C16	C17	C18	H25	90.0°	179.9°
CL2	C16	C15	C14	90.0°	180.0°
CL2	C16	C15	H7	90.0°	0.1°
CL2	C16	C17	H8	90.0°	0.0°
C18	C13	C6	C7	90.0°	68.1°
C18	C13	C6	C14	90.0°	179.7°
C18	C13	C14	C15	90.0°	0.2°
C18	C13	C6	C4	90.0°	51.9°
C18	C13	C6	H5	90.0°	171.9°
C13	C18	C17	H8	90.0°	180.0°
C18	C13	C14	H24	90.0°	179.7°
C8	C7	C12	C6	90.0°	179.7°
C8	C7	C6	C13	90.0°	60.2°
C8	C7	C6	C4	90.0°	59.7°
C8	C7	C6	H5	90.0°	179.8°
C7	C8	C9	H21	90.0°	180.0°
C8	C7	C12	H23	90.0°	179.7°
C12	C7	C6	C13	90.0°	119.5°
C12	C7	C6	C4	90.0°	120.5°
C12	C7	C6	H5	90.0°	0.5°
C12	C7	C8	H6	90.0°	179.8°
C7	C12	C11	H22	90.0°	179.7°
C16	C15	C14	C13	90.0°	0.0°
C16	C15	C14	H7	90.0°	179.9°
C15	C16	C17	H8	90.0°	179.7°
C16	C15	C14	H24	90.0°	180.0°
C7	C6	C13	C4	90.0°	120.0°
C7	C6	C13	H5	90.0°	120.0°
C7	C6	C13	C14	90.0°	111.6°
C7	C6	C4	H5	90.0°	120.0°
C7	C6	C4	S1	90.0°	59.9°
C7	C6	C4	C5	90.0°	119.7°
C6	C7	C8	H6	90.0°	0.1°
C6	C7	C12	H23	90.0°	0.0°
C6	C13	C14	C15	90.0°	180.0°
C13	C6	C4	H5	90.0°	120.0°
C13	C6	C4	S1	90.0°	60.0°
C13	C6	C4	C5	90.0°	120.3°
C6	C13	C14	H24	90.0°	0.0°
C6	C13	C18	H25	90.0°	0.1°
C13	C14	C15	H24	90.0°	180.0°
C14	C13	C6	C4	90.0°	128.4°
C14	C13	C6	H5	90.0°	8.4°
C13	C14	C15	H7	90.0°	180.0°
C14	C13	C18	H25	90.0°	179.8°
C6	C4	S1	C5	90.0°	179.7°
C6	C4	S1	C3	90.0°	179.7°
C6	C4	C5	C2	90.0°	179.7°
C6	C4	C5	H4	90.0°	0.3°
S1	C4	C5	C2	90.0°	0.0°
C4	S1	C3	C2	90.0°	0.0°
C4	S1	C3	C19	90.0°	179.9°
S1	C4	C5	H4	90.0°	180.0°
S1	C4	C6	H5	90.0°	179.9°
C5	C4	S1	C3	90.0°	0.0°
C4	C5	C2	H4	90.0°	180.0°
C4	C5	C2	C3	90.0°	0.0°
C4	C5	C2	C1	90.0°	179.9°
C5	C4	C6	H5	90.0°	0.3°
S1	C3	C2	C5	90.0°	0.0°
S1	C3	C2	C19	90.0°	179.9°
S1	C3	C19	N1	90.0°	0.0°
S1	C3	C2	C1	90.0°	179.9°
S1	C3	C19	O1	90.0°	180.0°
O2	C25	O3	C20	90.0°	179.9°
O2	C25	C20	N1	90.0°	0.0°
O2	C25	C20	C21	90.0°	120.0°
O2	C25	C20	H9	90.0°	120.0°
O2	C25	O3	H18	90.0°	0.1°
C5	C2	C3	C1	90.0°	179.9°
C5	C2	C3	C19	90.0°	179.9°
C5	C2	C1	H14	90.0°	89.9°
C5	C2	C1	H15	90.0°	150.0°
C5	C2	C1	H16	90.0°	30.0°
O3	C25	C20	N1	90.0°	180.0°
O3	C25	C20	C21	90.0°	60.0°
O3	C25	C20	H9	90.0°	59.9°
C25	C20	N1	C19	90.0°	85.0°
C25	C20	N1	C21	90.0°	120.0°
C25	C20	N1	H9	90.0°	120.0°
C25	C20	C21	H9	90.0°	119.9°
C25	C20	C21	C22	90.0°	175.0°
C25	C20	N1	H1	90.0°	94.7°
C25	C20	C21	H10	90.0°	65.0°
C25	C20	C21	H11	90.0°	55.0°
C20	C25	O3	H18	90.0°	180.0°
C2	C3	C19	N1	90.0°	180.0°
C2	C3	C19	O1	90.0°	0.1°
C3	C2	C5	H4	90.0°	180.0°
C3	C2	C1	H14	90.0°	90.0°
C3	C2	C1	H15	90.0°	30.1°
C3	C2	C1	H16	90.0°	150.0°
C3	C19	N1	O1	90.0°	180.0°
C3	C19	N1	C20	90.0°	180.0°
C19	C3	C2	C1	90.0°	0.0°
C3	C19	N1	H1	90.0°	0.3°
C19	N1	C20	H1	90.0°	179.7°
C19	N1	C20	C21	90.0°	155.0°
C19	N1	C20	H9	90.0°	35.0°
C20	N1	C19	O1	90.0°	0.0°
N1	C20	C21	H9	90.0°	120.0°
N1	C20	C21	C22	90.0°	65.0°
N1	C20	C21	H10	90.0°	55.0°
N1	C20	C21	H11	90.0°	175.0°
C1	C2	C5	H4	90.0°	0.1°
C2	C1	H14	H15	90.0°	120.0°
C2	C1	H14	H16	90.0°	120.0°
C2	C1	H15	H16	90.0°	120.0°
O1	C19	N1	H1	90.0°	179.7°
C20	C21	C22	C23	90.0°	180.0°
C20	C21	C22	H10	90.0°	120.0°
C20	C21	C22	H11	90.0°	120.0°
C21	C20	N1	H1	90.0°	25.3°
C20	C21	H10	H11	90.0°	120.0°
C20	C21	C22	H12	90.0°	60.0°
C20	C21	C22	H13	90.0°	60.0°
C23	C22	C21	H12	90.0°	120.0°
C23	C22	C21	H13	90.0°	120.0°
C22	C23	N2	H26	90.0°	119.9°
C22	C23	N2	H27	90.0°	120.0°
C22	C23	N2	C24	90.0°	113.8°
C23	C22	C21	H10	90.0°	60.0°
C23	C22	C21	H11	90.0°	60.0°
C23	C22	H12	H13	90.0°	120.0°
C22	C23	H26	H27	90.0°	120.0°
C21	C22	C23	N2	90.0°	180.0°
C22	C21	C20	H9	90.0°	55.0°
C22	C21	H10	H11	90.0°	120.0°
C21	C22	H12	H13	90.0°	120.0°
C21	C22	C23	H26	90.0°	60.0°
C21	C22	C23	H27	90.0°	60.0°
C23	N2	C24	N3	90.0°	7.1°
C23	N2	C24	N4	90.0°	173.0°
N2	C23	C22	H12	90.0°	60.0°
N2	C23	C22	H13	90.0°	60.0°
N2	C23	H26	H27	90.0°	120.1°
N2	C24	N3	N4	90.0°	179.9°
N2	C24	N3	H2	90.0°	172.6°
N2	C24	N3	H3	90.0°	7.4°
N2	C24	N4	H19	90.0°	180.0°
N2	C24	N4	H20	90.0°	0.1°
C24	N2	C23	H26	90.0°	6.2°
C24	N2	C23	H27	90.0°	126.3°
C24	N3	H2	H3	90.0°	180.0°
N3	C24	N4	H19	90.0°	0.1°
N3	C24	N4	H20	90.0°	179.9°
N4	C24	N3	H2	90.0°	7.5°
N4	C24	N3	H3	90.0°	172.5°
C24	N4	H19	H20	90.0°	179.8°
H1	N1	C20	H9	90.0°	145.3°
H6	C8	C9	H21	90.0°	0.0°
H7	C15	C14	H24	90.0°	0.1°
H8	C17	C18	H25	90.0°	0.0°
H9	C20	C21	H10	90.0°	175.0°
H9	C20	C21	H11	90.0°	65.0°
H10	C21	C22	H12	90.0°	180.0°
H10	C21	C22	H13	90.0°	59.9°
H11	C21	C22	H12	90.0°	60.0°
H11	C21	C22	H13	90.0°	NaN°
H12	C22	C23	H26	90.0°	180.0°
H12	C22	C23	H27	90.0°	60.0°
H13	C22	C23	H26	90.0°	60.0°
H13	C22	C23	H27	90.0°	180.0°
H14	C1	H15	H16	90.0°	119.9°
H22	C11	C12	H23	90.0°	0.4°

Release date:	2025-04-23
Definition date:	2024-06-17
Last modified:	2025-04-18
Release status:	REL
Processing site:	PDBC