A1H1S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C16	doub	1.35Å	1.36Å	Aromatic
C15	N3	sing	1.34Å	1.38Å	Aromatic
C16	N4	sing	1.37Å	1.36Å	Aromatic
N3	C14	doub	1.31Å	1.33Å	Aromatic
N4	C14	sing	1.35Å	1.36Å	Aromatic
C14	C13	sing	1.51Å	1.48Å
C13	S	sing	1.81Å	1.83Å
S	C12	sing	1.76Å	1.76Å
C12	N5	doub	1.33Å	1.34Å	Aromatic
C12	C10	sing	1.41Å	1.40Å	Aromatic
N2	C11	trip	1.14Å	1.14Å
N5	C	sing	1.32Å	1.35Å	Aromatic
C11	C10	sing	1.43Å	1.43Å
C10	C3	doub	1.41Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.40Å	1.40Å	Aromatic
C	N	sing	1.38Å	1.33Å
C	C1	doub	1.41Å	1.41Å	Aromatic
C3	C1	sing	1.41Å	1.39Å	Aromatic
C3	C4	sing	1.48Å	1.48Å
C6	C7	sing	1.39Å	1.38Å	Aromatic
C1	C2	sing	1.43Å	1.43Å
C4	C9	doub	1.40Å	1.39Å	Aromatic
C2	N1	trip	1.14Å	1.14Å
C7	O	sing	1.36Å	1.36Å
C7	C8	doub	1.39Å	1.39Å	Aromatic
C9	C8	sing	1.38Å	1.38Å	Aromatic
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C13	H8	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C15	H9	sing	1.08Å	1.08Å
N	H	sing	0.97Å	1.00Å
N	H1	sing	0.97Å	1.00Å
O	H4	sing	0.97Å	0.95Å
C16	H10	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
N4	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C15	N3	110.6°	108.0°
C15	C16	N4	105.3°	106.9°
C16	C15	H9	124.7°	126.0°
C15	C16	H10	127.3°	126.6°
C15	N3	C14	105.5°	109.2°
N3	C15	H9	124.7°	126.0°
C16	N4	C14	108.4°	107.2°
N4	C16	H10	127.3°	126.6°
C16	N4	H11	125.8°	126.4°
N3	C14	N4	110.2°	108.7°
N3	C14	C13	122.9°	125.6°
N4	C14	C13	126.9°	125.6°
C14	N4	H11	125.8°	126.4°
C14	C13	S	105.5°	109.5°
C14	C13	H8	110.4°	109.4°
C14	C13	H7	110.4°	109.5°
C13	S	C12	100.1°	100.0°
S	C13	H8	110.5°	109.5°
S	C13	H7	110.5°	109.5°
S	C12	N5	120.4°	119.6°
S	C12	C10	116.5°	119.6°
N5	C12	C10	123.0°	120.9°
C12	N5	C	118.9°	122.2°
C12	C10	C11	119.4°	120.5°
C12	C10	C3	119.2°	119.0°
N2	C11	C10	176.6°	180.0°
N5	C	N	116.8°	119.5°
N5	C	C1	121.1°	120.9°
C11	C10	C3	121.2°	120.5°
C10	C3	C1	117.4°	118.0°
C10	C3	C4	120.2°	121.0°
C6	C5	C4	121.1°	119.9°
C5	C6	C7	120.3°	120.0°
C6	C5	H2	119.5°	120.0°
C5	C6	H3	119.9°	120.0°
C5	C4	C3	120.5°	120.1°
C5	C4	C9	117.8°	119.8°
C4	C5	H2	119.5°	120.0°
N	C	C1	122.1°	119.5°
C	N	H	109.5°	120.0°
C	N	H1	109.5°	120.0°
C	C1	C3	120.3°	119.0°
C	C1	C2	120.5°	120.5°
C1	C3	C4	122.4°	121.0°
C3	C1	C2	119.1°	120.5°
C3	C4	C9	121.6°	120.1°
C6	C7	O	119.7°	119.9°
C6	C7	C8	119.4°	120.2°
C7	C6	H3	119.8°	120.0°
C1	C2	N1	175.6°	180.0°
C4	C9	C8	121.4°	119.9°
C4	C9	H6	119.3°	120.1°
O	C7	C8	120.8°	119.9°
C7	O	H4	109.5°	114.0°
C7	C8	C9	119.9°	120.0°
C7	C8	H5	120.1°	120.0°
C9	C8	H5	120.0°	120.0°
C8	C9	H6	119.3°	120.0°
H8	C13	H7	109.5°	109.5°
H	N	H1	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C15	N3	H9	180.0°	180.0°
C15	C16	N4	H10	180.0°	180.0°
C16	C15	N3	C14	0.5°	0.1°
C15	C16	N4	C14	0.0°	0.0°
C15	C16	N4	H11	180.0°	180.0°
N3	C15	C16	N4	0.3°	0.0°
C15	N3	C14	N4	0.5°	0.0°
C15	N3	C14	C13	177.5°	179.9°
N3	C15	C16	H10	179.7°	180.0°
C16	N4	C14	N3	0.3°	0.0°
C16	N4	C14	H11	180.0°	180.0°
C16	N4	C14	C13	177.5°	179.9°
N4	C16	C15	H9	179.7°	180.0°
N3	C14	N4	C13	177.8°	180.0°
N3	C14	C13	S	41.7°	89.9°
N3	C14	C13	H8	161.1°	150.0°
N3	C14	C13	H7	77.7°	30.0°
C14	N3	C15	H9	179.5°	180.0°
N3	C14	N4	H11	179.7°	180.0°
N4	C14	C13	S	135.9°	90.0°
N4	C14	C13	H8	16.5°	30.0°
N4	C14	C13	H7	104.7°	150.0°
C14	N4	C16	H10	180.0°	180.0°
C14	C13	S	H8	119.4°	120.0°
C14	C13	S	H7	119.4°	120.0°
C14	C13	S	C12	95.6°	180.0°
C14	C13	H8	H7	121.8°	120.0°
C13	C14	N4	H11	2.5°	0.0°
C13	S	C12	N5	1.9°	0.0°
C13	S	C12	C10	174.6°	179.9°
S	C13	H8	H7	121.8°	120.0°
S	C12	N5	C10	176.3°	180.0°
S	C12	N5	C	175.3°	180.0°
S	C12	C10	C11	2.4°	0.3°
S	C12	C10	C3	177.0°	180.0°
C12	S	C13	H8	23.8°	60.0°
C12	S	C13	H7	145.0°	60.0°
N5	C12	C10	C11	174.0°	179.7°
N5	C12	C10	C3	0.6°	0.0°
C12	N5	C	N	176.4°	179.8°
C12	N5	C	C1	2.0°	0.2°
C12	C10	C11	N2	162.4°	133.9°
C10	C12	N5	C	0.9°	0.0°
C12	C10	C11	C3	174.5°	179.7°
C12	C10	C3	C1	1.0°	0.3°
C12	C10	C3	C4	177.9°	179.7°
N2	C11	C10	C3	12.1°	46.4°
N5	C	N	C1	178.4°	179.5°
N5	C	C1	C3	1.6°	0.5°
N5	C	C1	C2	176.4°	179.5°
N5	C	N	H	0.0°	179.5°
N5	C	N	H1	120.0°	0.5°
C11	C10	C3	C1	173.6°	179.9°
C11	C10	C3	C4	7.5°	0.0°
C10	C3	C4	C5	35.1°	65.3°
C10	C3	C1	C	0.1°	0.5°
C10	C3	C1	C4	178.9°	180.0°
C10	C3	C1	C2	178.0°	179.5°
C10	C3	C4	C9	142.0°	115.0°
C6	C5	C4	H2	180.0°	180.0°
C6	C5	C4	C3	175.7°	179.7°
C5	C6	C7	H3	180.0°	180.0°
C6	C5	C4	C9	1.5°	0.0°
C5	C6	C7	O	178.1°	180.0°
C5	C6	C7	C8	0.6°	0.0°
C5	C4	C3	C1	143.7°	114.7°
C5	C4	C3	C9	177.1°	179.7°
C4	C5	C6	C7	0.6°	0.0°
C5	C4	C9	C8	1.2°	0.0°
C4	C5	C6	H3	179.4°	180.0°
C5	C4	C9	H6	178.8°	180.0°
N	C	C1	C3	176.7°	180.0°
N	C	C1	C2	5.2°	0.0°
C	N	H	H1	120.0°	180.0°
C	C1	C3	C2	178.1°	180.0°
C	C1	C3	C4	179.0°	179.5°
C	C1	C2	N1	176.6°	121.3°
C1	C	N	H	178.4°	0.0°
C1	C	N	H1	58.4°	180.0°
C1	C3	C4	C9	39.2°	65.0°
C3	C1	C2	N1	5.3°	58.7°
C4	C3	C1	C2	0.9°	0.5°
C3	C4	C9	C8	175.9°	179.7°
C3	C4	C5	H2	4.3°	0.3°
C3	C4	C9	H6	4.0°	0.3°
C6	C7	O	C8	178.7°	180.0°
C6	C7	C8	C9	0.9°	0.0°
C7	C6	C5	H2	179.4°	180.0°
C6	C7	C8	H5	179.1°	180.0°
C6	C7	O	H4	180.0°	90.0°
C4	C9	C8	C7	0.0°	0.0°
C4	C9	C8	H6	180.0°	180.0°
C9	C4	C5	H2	178.5°	180.0°
C4	C9	C8	H5	180.0°	179.9°
O	C7	C8	C9	177.8°	180.0°
O	C7	C6	H3	1.9°	0.0°
O	C7	C8	H5	2.1°	0.0°
C7	C8	C9	H5	180.0°	179.9°
C8	C7	C6	H3	179.4°	180.0°
C8	C7	O	H4	1.3°	90.0°
C7	C8	C9	H6	180.0°	180.0°
H2	C5	C6	H3	0.6°	0.0°
H5	C8	C9	H6	0.0°	0.1°
H9	C15	C16	H10	0.3°	0.0°
H10	C16	N4	H11	0.0°	0.0°

Release date:	2024-06-19
Definition date:	2024-01-03
Last modified:	2024-06-14
Release status:	REL
Processing site:	PDBE
Derived from:	8RLN