A1H6V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.43Å	1.41Å
C1	C	sing	1.51Å	1.50Å
C1	N	sing	1.34Å	1.37Å	Aromatic
N	N1	doub	1.29Å	1.31Å	Aromatic
C2	C1	doub	1.35Å	1.36Å	Aromatic
N2	C2	sing	1.36Å	1.35Å	Aromatic
N1	N2	sing	1.29Å	1.36Å	Aromatic
C3	N2	sing	1.40Å	1.43Å
C3	C4	sing	1.39Å	1.40Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C6	C3	doub	1.38Å	1.40Å	Aromatic
C7	C6	sing	1.40Å	1.40Å	Aromatic
C7	C8	doub	1.41Å	1.41Å	Aromatic
C5	C8	sing	1.39Å	1.39Å	Aromatic
C8	N3	sing	1.38Å	1.38Å	Aromatic
N3	C9	sing	1.37Å	1.37Å	Aromatic
C9	C10	doub	1.34Å	1.36Å	Aromatic
C10	C7	sing	1.47Å	1.44Å	Aromatic
C11	C	sing	1.51Å	1.51Å
C11	C12	doub	1.32Å	1.34Å	Aromatic
C13	C12	sing	1.51Å	1.48Å
C13	C14	sing	1.53Å	1.50Å
C14	C15	sing	1.53Å	1.50Å
C15	C13	sing	1.53Å	1.50Å
C12	S	sing	1.77Å	1.74Å	Aromatic
S	C16	sing	1.77Å	1.74Å	Aromatic
C16	C17	doub	1.35Å	1.34Å	Aromatic
C17	N4	sing	1.34Å	1.37Å	Aromatic
N4	C18	doub	1.30Å	1.32Å	Aromatic
C18	N5	sing	1.38Å	1.37Å	Aromatic
C16	N5	sing	1.37Å	1.39Å	Aromatic
N5	C11	sing	1.38Å	1.39Å	Aromatic
N3	H6	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C17	H14	sing	1.08Å	1.08Å
O	H1	sing	0.97Å	0.95Å
C	H	sing	1.09Å	1.10Å
C18	H15	sing	1.08Å	1.08Å
C14	H11	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	108.2°	109.5°
O	C	C11	110.5°	109.5°
C	O	H1	109.5°	114.0°
O	C	H	108.5°	109.5°
C	C1	N	122.3°	126.8°
C	C1	C2	128.8°	126.8°
C1	C	C11	114.8°	109.5°
C1	C	H	107.3°	109.5°
C1	N	N1	109.1°	109.1°
N	C1	C2	108.2°	106.5°
N	N1	N2	107.0°	110.3°
C1	C2	N2	105.1°	106.1°
C1	C2	H2	127.4°	126.9°
C2	N2	N1	110.5°	108.1°
C2	N2	C3	128.8°	126.0°
N2	C2	H2	127.4°	127.0°
N1	N2	C3	120.3°	125.9°
N2	C3	C4	119.5°	119.9°
N2	C3	C6	119.4°	119.9°
C3	C4	C5	120.8°	120.6°
C4	C3	C6	120.8°	120.3°
C3	C4	H3	119.6°	119.7°
C4	C5	C8	118.3°	120.0°
C5	C4	H3	119.7°	119.7°
C4	C5	H4	120.8°	120.0°
C3	C6	C7	119.2°	119.6°
C3	C6	H5	120.4°	120.2°
C6	C7	C8	119.0°	120.0°
C6	C7	C10	134.4°	133.9°
C7	C6	H5	120.4°	120.2°
C7	C8	C5	121.9°	119.5°
C7	C8	N3	107.5°	107.1°
C8	C7	C10	106.5°	106.1°
C5	C8	N3	130.5°	133.3°
C8	C5	H4	120.8°	120.0°
C8	N3	C9	108.9°	109.9°
C8	N3	H6	125.6°	125.1°
N3	C9	C10	110.0°	109.9°
C9	N3	H6	125.5°	125.0°
N3	C9	H7	125.0°	125.0°
C9	C10	C7	107.0°	107.0°
C9	C10	H8	126.5°	126.6°
C10	C9	H7	125.0°	125.0°
C7	C10	H8	126.5°	126.5°
C	C11	C12	124.4°	120.7°
C	C11	N5	122.1°	120.6°
C11	C	H	107.2°	109.4°
C11	C12	C13	127.1°	127.1°
C11	C12	S	111.8°	105.8°
C12	C11	N5	113.4°	118.8°
C12	C13	C14	122.0°	117.5°
C12	C13	C15	122.5°	117.5°
C13	C12	S	121.1°	127.1°
C12	C13	H9	114.2°	115.5°
C13	C14	C15	60.1°	60.0°
C14	C13	C15	59.8°	60.0°
C14	C13	H9	113.8°	117.5°
C13	C14	H11	120.0°	117.5°
C13	C14	H10	120.0°	117.5°
C14	C15	C13	60.1°	60.0°
C14	C15	H13	120.0°	117.5°
C14	C15	H12	120.0°	117.6°
C15	C14	H11	120.0°	117.4°
C15	C14	H10	120.0°	117.5°
C15	C13	H9	113.9°	117.6°
C13	C15	H13	120.0°	117.5°
C13	C15	H12	120.0°	117.5°
C12	S	C16	91.4°	94.4°
S	C16	C17	146.3°	146.0°
S	C16	N5	109.3°	105.9°
C16	C17	N4	113.0°	107.7°
C17	C16	N5	104.3°	108.1°
C16	C17	H14	123.5°	126.1°
C17	N4	C18	104.5°	109.5°
N4	C17	H14	123.5°	126.1°
N4	C18	N5	111.2°	109.2°
N4	C18	H15	124.4°	125.4°
C18	N5	C16	107.0°	105.4°
C18	N5	C11	139.0°	139.4°
N5	C18	H15	124.4°	125.4°
C16	N5	C11	114.0°	115.1°
H13	C15	H12	109.4°	115.5°
H11	C14	H10	109.4°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	C11	124.0°	120.0°
O	C	C1	H	116.9°	120.0°
O	C	C1	N	103.1°	65.0°
O	C	C1	C2	65.8°	115.0°
O	C	C11	H	118.1°	120.0°
O	C	C11	C12	131.1°	125.0°
O	C	C11	N5	44.3°	55.0°
C	C1	N	C2	170.9°	180.0°
C	C1	N	N1	170.6°	180.0°
C	C1	C2	N2	169.7°	180.0°
C1	C	C11	H	119.1°	120.0°
C1	C	C11	C12	106.1°	115.0°
C1	C	C11	N5	78.5°	65.0°
C1	C	O	H1	180.0°	60.0°
C	C1	C2	H2	10.3°	0.1°
N	C1	C2	N2	0.5°	0.0°
C1	N	N1	N2	0.1°	0.0°
N	C1	C	C11	20.9°	55.0°
N	C1	C	H	139.9°	175.0°
N	C1	C2	H2	179.6°	180.0°
N1	N	C1	C2	0.3°	0.0°
N	N1	N2	C2	0.3°	0.0°
N	N1	N2	C3	172.4°	180.0°
C1	C2	N2	H2	180.0°	180.0°
C1	C2	N2	N1	0.5°	0.0°
C1	C2	N2	C3	171.4°	180.0°
C2	C1	C	C11	170.2°	125.0°
C2	C1	C	H	51.1°	5.0°
C2	N2	N1	C3	172.7°	180.0°
C2	N2	C3	C4	10.0°	0.0°
C2	N2	C3	C6	176.1°	180.0°
N1	N2	C3	C4	161.2°	179.9°
N1	N2	C3	C6	12.7°	0.1°
N1	N2	C2	H2	179.6°	180.0°
N2	C3	C4	C6	173.9°	180.0°
N2	C3	C4	C5	173.3°	179.9°
N2	C3	C6	C7	173.2°	179.9°
N2	C3	C4	H3	6.7°	0.1°
N2	C3	C6	H5	6.8°	0.0°
C3	N2	C2	H2	8.5°	0.1°
C3	C4	C5	H3	180.0°	180.0°
C4	C3	C6	C7	0.7°	0.1°
C3	C4	C5	C8	0.3°	0.0°
C3	C4	C5	H4	179.7°	179.9°
C4	C3	C6	H5	179.3°	180.0°
C5	C4	C3	C6	0.5°	0.0°
C4	C5	C8	C7	0.2°	0.0°
C4	C5	C8	H4	180.0°	179.9°
C4	C5	C8	N3	177.7°	180.0°
C3	C6	C7	H5	180.0°	179.9°
C3	C6	C7	C8	0.6°	0.1°
C3	C6	C7	C10	177.2°	179.7°
C6	C3	C4	H3	179.5°	180.0°
C6	C7	C8	C10	178.3°	179.7°
C6	C7	C8	C5	0.3°	0.1°
C6	C7	C8	N3	178.4°	180.0°
C6	C7	C10	C9	177.9°	179.9°
C6	C7	C10	H8	2.1°	0.0°
C7	C8	C5	N3	177.5°	179.9°
C7	C8	N3	C9	0.1°	0.0°
C8	C7	C10	C9	0.1°	0.4°
C7	C8	N3	H6	179.9°	179.7°
C7	C8	C5	H4	179.8°	180.0°
C8	C7	C6	H5	179.4°	180.0°
C8	C7	C10	H8	179.9°	179.7°
C5	C8	N3	C9	177.7°	179.9°
C5	C8	C7	C10	178.0°	179.8°
C5	C8	N3	H6	2.3°	0.2°
C8	C5	C4	H3	179.7°	180.0°
C8	N3	C9	H6	180.0°	179.7°
C8	N3	C9	C10	0.1°	0.3°
N3	C8	C7	C10	0.0°	0.2°
N3	C8	C5	H4	2.3°	0.1°
C8	N3	C9	H7	179.8°	179.8°
N3	C9	C10	H7	180.0°	180.0°
N3	C9	C10	C7	0.1°	0.4°
N3	C9	C10	H8	179.8°	179.7°
C9	C10	C7	H8	180.0°	179.9°
C10	C9	N3	H6	179.8°	180.0°
C10	C7	C6	H5	2.8°	0.3°
C7	C10	C9	H7	179.9°	179.6°
C	C11	C12	N5	175.7°	180.0°
C	C11	C12	C13	5.6°	0.0°
C	C11	C12	S	173.9°	180.0°
C	C11	N5	C18	5.6°	0.5°
C	C11	N5	C16	174.9°	180.0°
C11	C	O	H1	53.4°	60.0°
C11	C12	C13	S	179.4°	180.0°
C11	C12	C13	C14	105.0°	120.0°
C11	C12	C13	C15	177.2°	171.4°
C11	C12	S	C16	1.8°	0.0°
C12	C11	N5	C18	178.6°	179.6°
C12	C11	N5	C16	1.0°	0.0°
C11	C12	C13	H9	38.6°	25.7°
C12	C11	C	H	13.0°	5.0°
C12	C13	C14	C15	111.6°	107.5°
C12	C13	C14	H9	143.6°	145.0°
C12	C13	C15	H9	144.4°	145.0°
C13	C12	S	C16	178.8°	180.0°
C13	C12	C11	N5	178.7°	180.0°
C12	C13	C15	H13	1.4°	145.1°
C12	C13	C15	H12	139.6°	0.1°
C12	C13	C14	H11	2.1°	0.1°
C12	C13	C14	H10	138.9°	145.0°
C13	C14	C15	H11	109.5°	107.5°
C13	C14	C15	H10	109.5°	107.5°
C14	C13	C15	H9	104.7°	107.5°
C14	C13	C12	S	74.4°	60.0°
C14	C13	C15	H13	109.5°	107.5°
C14	C13	C15	H12	109.5°	107.6°
C13	C14	H11	H10	144.7°	145.8°
C14	C15	H13	H12	144.7°	145.7°
C15	C14	H11	H10	144.7°	145.7°
C15	C13	C12	S	2.2°	8.6°
C13	C15	H13	H12	144.6°	145.7°
C12	S	C16	C17	176.7°	179.9°
C12	S	C16	N5	1.2°	0.0°
S	C12	C11	N5	1.9°	0.0°
S	C12	C13	H9	142.1°	154.3°
S	C16	C17	N5	177.9°	179.9°
S	C16	C17	N4	178.8°	179.9°
S	C16	N5	C18	179.9°	179.7°
S	C16	N5	C11	0.4°	0.0°
S	C16	C17	H14	1.2°	0.3°
C16	C17	N4	H14	180.0°	179.7°
C16	C17	N4	C18	0.1°	0.3°
C17	C16	N5	C18	1.3°	0.3°
C17	C16	N5	C11	178.4°	179.9°
C17	N4	C18	N5	0.7°	0.4°
N4	C17	C16	N5	0.9°	0.0°
C17	N4	C18	H15	179.3°	179.7°
N4	C18	N5	H15	180.0°	179.9°
N4	C18	N5	C16	1.3°	0.4°
N4	C18	N5	C11	178.2°	180.0°
C18	N4	C17	H14	179.9°	180.0°
C18	N5	C16	C11	179.7°	179.7°
N5	C16	C17	H14	179.1°	179.7°
C16	N5	C18	H15	178.7°	179.7°
N5	C11	C	H	162.3°	175.0°
C11	N5	C18	H15	1.8°	0.1°
H6	N3	C9	H7	0.2°	0.0°
H3	C4	C5	H4	0.3°	0.1°
H8	C10	C9	H7	0.2°	0.3°
H9	C13	C15	H13	145.8°	0.0°
H9	C13	C15	H12	4.8°	144.9°
H9	C13	C14	H11	145.8°	145.0°
H9	C13	C14	H10	4.8°	0.1°
H13	C15	C14	H11	0.1°	145.0°
H13	C15	C14	H10	141.0°	0.0°
H12	C15	C14	H11	141.0°	0.0°
H12	C15	C14	H10	0.0°	145.0°
H1	O	C	H	63.8°	180.0°

Release date:	2025-03-05
Definition date:	2024-03-26
Last modified:	2025-02-28
Release status:	REL
Processing site:	PDBE
Derived from:	9ESE