A1L47

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	N2	doub	1.29Å	1.41Å	Aromatic
N3	C13	sing	1.35Å	1.34Å	Aromatic
N2	N4	sing	1.29Å	1.41Å	Aromatic
N	C1	sing	1.40Å	1.41Å
C8	C7	doub	1.38Å	1.41Å	Aromatic
C8	C12	sing	1.40Å	1.40Å	Aromatic
C13	C12	sing	1.48Å	1.50Å
C13	C14	doub	1.37Å	1.40Å	Aromatic
C7	C9	sing	1.40Å	1.42Å	Aromatic
N4	C14	sing	1.35Å	1.36Å	Aromatic
C12	C10	doub	1.39Å	1.38Å	Aromatic
O	C6	doub	1.22Å	1.24Å
C9	C6	sing	1.48Å	1.51Å
C9	C11	doub	1.40Å	1.42Å	Aromatic
C10	C11	sing	1.38Å	1.42Å	Aromatic
C6	N1	sing	1.35Å	1.33Å
C1	C	doub	1.39Å	1.38Å	Aromatic
C1	C5	sing	1.40Å	1.46Å	Aromatic
C	C2	sing	1.38Å	1.42Å	Aromatic
N1	C5	sing	1.40Å	1.40Å
C5	C3	doub	1.39Å	1.42Å	Aromatic
C2	C4	doub	1.38Å	1.43Å	Aromatic
C3	C4	sing	1.38Å	1.40Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C4	H7	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
N1	H10	sing	0.97Å	1.00Å
N	H11	sing	0.97Å	1.00Å
N	H12	sing	0.97Å	1.00Å
C	H13	sing	1.08Å	1.08Å
N4	C15	sing	1.47Å	33.61Å
C15	S1	sing	1.81Å	0.00Å
S1	O2	doub	1.42Å	0.00Å
S1	O1	doub	1.42Å	0.00Å
S1	C19	sing	1.76Å	0.00Å
C19	C20	sing	1.38Å	0.00Å	Aromatic
C20	C21	doub	1.38Å	0.00Å	Aromatic
C21	C22	sing	1.38Å	0.00Å	Aromatic
C22	C23	doub	1.38Å	0.00Å	Aromatic
C23	C24	sing	1.38Å	0.00Å	Aromatic
C24	C19	doub	1.38Å	0.00Å	Aromatic
C15	H8	sing	1.09Å	0.00Å
C15	H14	sing	1.09Å	0.00Å
C20	H15	sing	1.08Å	0.00Å
C21	H16	sing	1.08Å	0.00Å
C22	H17	sing	1.08Å	0.00Å
C23	H18	sing	1.08Å	0.00Å
C24	H19	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	N3	C13	106.7°	108.8°
N3	N2	N4	107.4°	110.5°
N3	C13	C12	120.6°	126.9°
N3	C13	C14	110.8°	106.1°
N2	N4	C14	108.0°	108.5°
N2	N4	C15	47.6°	125.7°
N	C1	C	120.1°	120.1°
N	C1	C5	118.3°	120.1°
C1	N	H11	109.5°	120.0°
C1	N	H12	109.5°	120.0°
C7	C8	C12	120.9°	120.0°
C8	C7	C9	116.0°	120.0°
C8	C7	H3	122.0°	119.9°
C7	C8	H9	119.5°	120.0°
C8	C12	C13	117.4°	120.0°
C8	C12	C10	124.1°	120.1°
C12	C8	H9	119.5°	120.0°
C12	C13	C14	128.2°	126.9°
C13	C12	C10	118.5°	120.0°
C13	C14	N4	107.0°	106.1°
C13	C14	H6	126.5°	127.0°
C7	C9	C6	121.2°	120.0°
C7	C9	C11	122.2°	120.0°
C9	C7	H3	122.0°	120.1°
N4	C14	H6	126.5°	127.0°
C14	N4	C15	67.1°	125.8°
C12	C10	C11	116.2°	120.0°
C12	C10	H4	121.9°	120.0°
O	C6	C9	121.2°	120.1°
O	C6	N1	120.5°	119.9°
C6	C9	C11	116.6°	120.0°
C9	C6	N1	118.2°	120.0°
C9	C11	C10	120.6°	120.0°
C9	C11	H5	119.7°	120.0°
C11	C10	H4	121.9°	120.0°
C10	C11	H5	119.7°	120.0°
C6	N1	C5	123.0°	120.0°
C6	N1	H10	118.5°	120.0°
C	C1	C5	121.6°	119.8°
C1	C	C2	118.7°	120.0°
C1	C	H13	120.7°	120.0°
C1	C5	N1	122.4°	120.1°
C1	C5	C3	119.3°	119.8°
C	C2	C4	120.5°	120.2°
C	C2	H1	119.8°	119.9°
C2	C	H13	120.6°	120.0°
N1	C5	C3	118.0°	120.1°
C5	N1	H10	118.5°	120.0°
C5	C3	C4	118.9°	120.0°
C5	C3	H2	120.6°	119.9°
C2	C4	C3	120.9°	120.2°
C4	C2	H1	119.8°	119.9°
C2	C4	H7	119.6°	119.9°
C4	C3	H2	120.6°	120.0°
C3	C4	H7	119.5°	119.9°
H11	N	H12	109.4°	120.0°
N4	C15	S1	90.0°	109.4°
N4	C15	H8	90.0°	109.5°
N4	C15	H14	90.0°	109.4°
C15	S1	O2	90.0°	110.5°
C15	S1	O1	90.0°	110.6°
C15	S1	C19	90.0°	104.4°
S1	C15	H8	90.0°	109.4°
S1	C15	H14	90.0°	109.5°
O2	S1	O1	90.0°	121.0°
O2	S1	C19	90.0°	104.3°
O1	S1	C19	90.0°	104.3°
S1	C19	C20	90.0°	120.0°
S1	C19	C24	90.0°	119.9°
C19	C20	C21	90.0°	120.0°
C20	C19	C24	90.0°	120.0°
C19	C20	H15	90.0°	120.0°
C20	C21	C22	90.0°	120.0°
C21	C20	H15	90.0°	120.0°
C20	C21	H16	90.0°	120.0°
C21	C22	C23	90.0°	120.0°
C22	C21	H16	90.0°	120.0°
C21	C22	H17	90.0°	119.9°
C22	C23	C24	90.0°	120.0°
C23	C22	H17	90.0°	120.0°
C22	C23	H18	90.0°	120.0°
C23	C24	C19	90.0°	120.0°
C24	C23	H18	90.0°	120.0°
C23	C24	H19	90.0°	120.0°
C19	C24	H19	90.0°	120.0°
H8	C15	H14	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	N3	C13	C12	176.4°	179.8°
N2	N3	C13	C14	2.0°	0.5°
N3	N2	N4	C14	0.9°	0.3°
N3	N2	N4	C15	32.6°	179.8°
C13	N3	N2	N4	0.7°	0.5°
N3	C13	C12	C8	16.6°	179.5°
N3	C13	C12	C14	173.4°	179.6°
N3	C13	C14	N4	2.6°	0.3°
N3	C13	C12	C10	164.1°	0.4°
N3	C13	C14	H6	177.4°	179.8°
N2	N4	C14	C13	2.1°	0.0°
N2	N4	C14	C15	24.9°	179.9°
N2	N4	C14	H6	177.9°	180.0°
N2	N4	C15	S1	90.0°	90.1°
N2	N4	C15	H8	90.0°	29.9°
N2	N4	C15	H14	90.0°	149.9°
N	C1	C	C5	179.0°	179.7°
N	C1	C	C2	179.4°	179.7°
N	C1	C5	N1	3.9°	0.2°
N	C1	C5	C3	178.1°	179.7°
C1	N	H11	H12	120.0°	180.0°
N	C1	C	H13	0.6°	0.3°
C7	C8	C12	H9	180.0°	179.9°
C7	C8	C12	C13	179.8°	179.7°
C8	C7	C9	H3	180.0°	179.8°
C7	C8	C12	C10	0.9°	0.6°
C8	C7	C9	C6	179.0°	179.7°
C8	C7	C9	C11	0.4°	0.2°
C8	C12	C13	C10	179.3°	179.1°
C8	C12	C13	C14	156.8°	0.9°
C12	C8	C7	C9	1.0°	0.1°
C8	C12	C10	C11	0.1°	0.9°
C12	C8	C7	H3	179.0°	179.7°
C8	C12	C10	H4	179.9°	179.2°
C12	C13	C14	N4	176.5°	180.0°
C13	C12	C10	C11	179.3°	180.0°
C13	C12	C10	H4	0.7°	0.1°
C12	C13	C14	H6	3.5°	0.1°
C13	C12	C8	H9	0.2°	0.4°
C13	C14	N4	H6	180.0°	179.9°
C14	C13	C12	C10	22.5°	180.0°
C13	C14	N4	C15	27.0°	179.9°
C7	C9	C6	O	18.2°	0.0°
C7	C9	C6	C11	179.4°	179.9°
C7	C9	C11	C10	0.4°	0.1°
C7	C9	C6	N1	160.5°	180.0°
C7	C9	C11	H5	179.6°	179.4°
C9	C7	C8	H9	179.0°	180.0°
C14	N4	C15	S1	90.0°	90.0°
C14	N4	C15	H8	90.0°	150.0°
C14	N4	C15	H14	90.0°	30.0°
C12	C10	C11	C9	0.5°	0.6°
C12	C10	C11	H4	180.0°	179.9°
C12	C10	C11	H5	179.5°	180.0°
C10	C12	C8	H9	179.1°	179.4°
O	C6	C9	N1	178.8°	180.0°
O	C6	C9	C11	162.4°	180.0°
O	C6	N1	C5	0.5°	5.6°
O	C6	N1	H10	179.5°	174.5°
C6	C9	C11	C10	179.8°	180.0°
C9	C6	N1	C5	178.3°	174.4°
C6	C9	C7	H3	1.0°	0.1°
C6	C9	C11	H5	0.2°	0.6°
C9	C6	N1	H10	1.7°	5.5°
C9	C11	C10	H5	180.0°	179.4°
C11	C9	C6	N1	18.8°	0.0°
C11	C9	C7	H3	179.6°	180.0°
C9	C11	C10	H4	179.5°	179.5°
C6	N1	C5	C1	59.7°	155.1°
C6	N1	C5	H10	180.0°	180.0°
C6	N1	C5	C3	126.0°	24.8°
C1	C	C2	H13	180.0°	179.9°
C	C1	C5	N1	177.2°	179.9°
C	C1	C5	C3	2.9°	0.0°
C1	C	C2	C4	1.6°	0.1°
C1	C	C2	H1	178.4°	180.0°
C	C1	N	H11	180.0°	0.0°
C	C1	N	H12	60.0°	180.0°
C5	C1	C	C2	1.6°	0.0°
C1	C5	N1	C3	174.3°	179.9°
C1	C5	C3	C4	4.2°	0.0°
C1	C5	C3	H2	175.8°	180.0°
C1	C5	N1	H10	120.3°	24.9°
C5	C1	N	H11	1.0°	179.7°
C5	C1	N	H12	121.0°	0.3°
C5	C1	C	H13	178.4°	180.0°
C	C2	C4	H1	180.0°	179.9°
C	C2	C4	C3	3.0°	0.1°
C	C2	C4	H7	177.0°	180.0°
N1	C5	C3	C4	178.7°	179.9°
N1	C5	C3	H2	1.3°	0.1°
C5	C3	C4	C2	4.3°	0.0°
C5	C3	C4	H2	180.0°	180.0°
C5	C3	C4	H7	175.7°	179.9°
C3	C5	N1	H10	54.0°	155.2°
C2	C4	C3	H7	180.0°	179.9°
C2	C4	C3	H2	175.7°	179.9°
C4	C2	C	H13	178.4°	180.0°
C3	C4	C2	H1	177.0°	180.0°
H1	C2	C4	H7	3.0°	0.1°
H1	C2	C	H13	1.6°	0.1°
H2	C3	C4	H7	4.3°	0.0°
H3	C7	C8	H9	1.0°	0.2°
H4	C10	C11	H5	0.5°	0.1°
H6	C14	N4	C15	153.0°	0.0°
N4	C15	S1	H8	90.0°	120.0°
N4	C15	S1	H14	90.0°	120.0°
N4	C15	S1	O2	90.0°	68.4°
N4	C15	S1	O1	90.0°	68.3°
N4	C15	S1	C19	90.0°	180.0°
N4	C15	H8	H14	90.0°	120.0°
C15	S1	O2	O1	90.0°	131.5°
C15	S1	O2	C19	90.0°	111.7°
C15	S1	O1	C19	90.0°	111.8°
C15	S1	C19	C20	90.0°	90.0°
C15	S1	C19	C24	90.0°	90.3°
S1	C15	H8	H14	90.0°	120.1°
O2	S1	O1	C19	90.0°	116.8°
O2	S1	C19	C20	90.0°	26.0°
O2	S1	C19	C24	90.0°	153.7°
O2	S1	C15	H8	90.0°	171.6°
O2	S1	C15	H14	90.0°	51.6°
O1	S1	C19	C20	90.0°	153.9°
O1	S1	C19	C24	90.0°	25.8°
O1	S1	C15	H8	90.0°	51.6°
O1	S1	C15	H14	90.0°	171.7°
S1	C19	C20	C24	90.0°	179.7°
S1	C19	C20	C21	90.0°	180.0°
S1	C19	C24	C23	90.0°	179.8°
C19	S1	C15	H8	90.0°	60.1°
C19	S1	C15	H14	90.0°	60.0°
S1	C19	C20	H15	90.0°	0.0°
S1	C19	C24	H19	90.0°	0.2°
C19	C20	C21	H15	90.0°	180.0°
C19	C20	C21	C22	90.0°	0.0°
C20	C19	C24	C23	90.0°	0.5°
C19	C20	C21	H16	90.0°	179.9°
C20	C19	C24	H19	90.0°	179.9°
C20	C21	C22	H16	90.0°	180.0°
C20	C21	C22	C23	90.0°	0.0°
C21	C20	C19	C24	90.0°	0.3°
C20	C21	C22	H17	90.0°	180.0°
C21	C22	C23	H17	90.0°	180.0°
C21	C22	C23	C24	90.0°	0.2°
C22	C21	C20	H15	90.0°	180.0°
C21	C22	C23	H18	90.0°	180.0°
C22	C23	C24	H18	90.0°	179.8°
C22	C23	C24	C19	90.0°	0.4°
C23	C22	C21	H16	90.0°	180.0°
C22	C23	C24	H19	90.0°	180.0°
C23	C24	C19	H19	90.0°	179.6°
C24	C23	C22	H17	90.0°	179.8°
C24	C19	C20	H15	90.0°	179.7°
C19	C24	C23	H18	90.0°	179.7°
H15	C20	C21	H16	90.0°	0.0°
H16	C21	C22	H17	90.0°	0.0°
H17	C22	C23	H18	90.0°	0.0°
H18	C23	C24	H19	90.0°	0.2°

Release date:	2025-10-15
Definition date:	2024-10-22
Last modified:	2025-10-10
Release status:	REL
Processing site:	PDBJ
Derived from:	9K0G