A1H9M

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.48Å
C2	C3	sing	1.51Å	1.49Å
C3	O1	doub	1.21Å	1.24Å
C3	N1	sing	1.35Å	1.36Å
N1	C4	sing	1.40Å	1.42Å
C4	C16	doub	1.39Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.40Å	Aromatic
C16	C15	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C15	C7	doub	1.39Å	1.40Å	Aromatic
C6	C7	sing	1.39Å	1.40Å	Aromatic
C7	C8	sing	1.48Å	1.50Å
C8	C9	sing	1.40Å	1.41Å	Aromatic
C8	C14	doub	1.39Å	1.40Å	Aromatic
C9	C10	doub	1.36Å	1.38Å	Aromatic
C14	C13	sing	1.40Å	1.41Å	Aromatic
C10	C11	sing	1.39Å	1.40Å	Aromatic
C13	C11	doub	1.41Å	1.40Å	Aromatic
C13	C12	sing	1.46Å	1.42Å	Aromatic
C11	N2	sing	1.37Å	1.35Å	Aromatic
C12	N3	doub	1.30Å	1.32Å	Aromatic
N2	N3	sing	1.40Å	1.36Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
N1	H6	sing	0.97Å	1.00Å
C5	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
N2	H11	sing	0.97Å	1.00Å
C12	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	124.4°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C1	C2	H4	105.6°	109.5°
C2	C1	H3	109.5°	109.5°
C1	C2	H5	105.6°	109.5°
C2	C3	O1	121.5°	120.0°
C2	C3	N1	115.4°	120.0°
C3	C2	H4	105.6°	109.5°
C3	C2	H5	105.6°	109.5°
O1	C3	N1	123.0°	119.9°
C3	N1	C4	129.1°	120.0°
C3	N1	H6	115.4°	120.0°
N1	C4	C16	118.4°	120.0°
N1	C4	C5	123.1°	119.9°
C4	N1	H6	115.5°	120.0°
C16	C4	C5	118.4°	120.1°
C4	C16	C15	120.4°	120.1°
C4	C16	H15	119.8°	119.9°
C4	C5	C6	120.6°	120.1°
C4	C5	H7	119.7°	120.0°
C16	C15	C7	122.1°	120.0°
C16	C15	H14	119.0°	120.0°
C15	C16	H15	119.8°	120.0°
C5	C6	C7	121.7°	119.9°
C6	C5	H7	119.7°	119.9°
C5	C6	H8	119.1°	120.0°
C15	C7	C6	116.8°	119.9°
C15	C7	C8	121.2°	120.1°
C7	C15	H14	118.9°	120.0°
C6	C7	C8	121.8°	120.0°
C7	C6	H8	119.2°	120.1°
C7	C8	C9	118.6°	119.9°
C7	C8	C14	122.9°	119.9°
C9	C8	C14	118.4°	120.2°
C8	C9	C10	122.4°	120.7°
C8	C9	H9	118.8°	119.6°
C8	C14	C13	119.9°	119.4°
C8	C14	H13	120.0°	120.3°
C9	C10	C11	118.3°	120.2°
C10	C9	H9	118.8°	119.7°
C9	C10	H10	120.9°	119.9°
C14	C13	C11	119.9°	119.8°
C14	C13	C12	136.5°	133.9°
C13	C14	H13	120.0°	120.3°
C10	C11	C13	121.0°	119.7°
C10	C11	N2	131.6°	133.6°
C11	C10	H10	120.8°	119.9°
C11	C13	C12	103.6°	106.3°
C13	C11	N2	107.4°	106.7°
C13	C12	N3	111.5°	107.8°
C13	C12	H12	124.2°	126.1°
C11	N2	N3	111.4°	109.1°
C11	N2	H11	124.3°	125.4°
C12	N3	N2	106.0°	110.1°
N3	C12	H12	124.2°	126.1°
N3	N2	H11	124.3°	125.4°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.4°	109.4°
H2	C1	H3	109.5°	109.4°
H4	C2	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H4	122.0°	120.0°
C1	C2	C3	H5	122.0°	120.0°
C1	C2	C3	O1	153.5°	0.0°
C1	C2	C3	N1	27.5°	180.0°
C2	C1	H1	H2	120.0°	120.1°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	H4	H5	113.3°	120.0°
C2	C3	O1	N1	179.0°	180.0°
C2	C3	N1	C4	134.5°	175.4°
C3	C2	C1	H1	180.0°	59.9°
C3	C2	C1	H2	60.0°	180.0°
C3	C2	H4	H5	113.3°	120.0°
C2	C3	N1	H6	45.6°	4.6°
C3	C2	C1	H3	60.0°	60.1°
O1	C3	N1	C4	44.6°	4.6°
O1	C3	C2	H4	31.5°	120.0°
O1	C3	N1	H6	135.4°	175.4°
O1	C3	C2	H5	84.5°	120.0°
C3	N1	C4	H6	180.0°	180.0°
C3	N1	C4	C16	153.3°	144.9°
C3	N1	C4	C5	23.3°	35.4°
N1	C3	C2	H4	149.5°	60.0°
N1	C3	C2	H5	94.6°	60.0°
N1	C4	C16	C5	176.8°	179.7°
N1	C4	C16	C15	178.0°	179.8°
N1	C4	C5	C6	178.4°	180.0°
N1	C4	C5	H7	1.6°	0.0°
N1	C4	C16	H15	2.0°	0.0°
C4	C16	C15	H15	180.0°	179.8°
C16	C4	C5	C6	1.8°	0.3°
C4	C16	C15	C7	0.4°	0.5°
C16	C4	N1	H6	26.7°	35.1°
C16	C4	C5	H7	178.2°	179.7°
C4	C16	C15	H14	179.6°	179.7°
C5	C4	C16	C15	1.3°	0.5°
C4	C5	C6	H7	180.0°	179.9°
C4	C5	C6	C7	0.7°	0.1°
C5	C4	N1	H6	156.7°	144.6°
C4	C5	C6	H8	179.3°	180.0°
C5	C4	C16	H15	178.7°	179.7°
C16	C15	C7	H14	180.0°	179.7°
C16	C15	C7	C6	1.5°	0.3°
C16	C15	C7	C8	177.3°	179.8°
C5	C6	C7	C15	0.9°	0.1°
C5	C6	C7	H8	180.0°	179.9°
C5	C6	C7	C8	176.7°	180.0°
C15	C7	C6	C8	175.7°	179.9°
C15	C7	C8	C9	17.8°	180.0°
C15	C7	C8	C14	165.6°	0.3°
C15	C7	C6	H8	179.1°	180.0°
C7	C15	C16	H15	179.6°	179.7°
C6	C7	C8	C9	157.8°	0.1°
C6	C7	C8	C14	18.9°	179.8°
C7	C6	C5	H7	179.3°	179.9°
C6	C7	C15	H14	178.5°	179.9°
C7	C8	C9	C14	176.8°	179.7°
C7	C8	C9	C10	178.4°	180.0°
C7	C8	C14	C13	178.3°	179.7°
C8	C7	C6	H8	3.3°	0.1°
C7	C8	C9	H9	1.6°	0.1°
C7	C8	C14	H13	1.7°	0.0°
C8	C7	C15	H14	2.7°	0.1°
C8	C9	C10	H9	180.0°	179.9°
C9	C8	C14	C13	1.7°	0.6°
C8	C9	C10	C11	1.0°	0.0°
C8	C9	C10	H10	179.0°	179.9°
C9	C8	C14	H13	178.3°	179.7°
C14	C8	C9	C10	1.6°	0.3°
C8	C14	C13	H13	180.0°	179.8°
C8	C14	C13	C11	1.2°	0.6°
C8	C14	C13	C12	179.3°	179.8°
C14	C8	C9	H9	178.4°	179.8°
C9	C10	C11	H10	180.0°	179.9°
C9	C10	C11	C13	0.5°	0.0°
C9	C10	C11	N2	179.0°	179.9°
C14	C13	C11	C10	0.6°	0.3°
C14	C13	C11	C12	179.6°	179.7°
C14	C13	C11	N2	179.4°	179.8°
C14	C13	C12	N3	179.1°	179.7°
C14	C13	C12	H12	1.0°	0.3°
C10	C11	C13	N2	178.8°	180.0°
C10	C11	C13	C12	179.8°	180.0°
C10	C11	N2	N3	178.9°	180.0°
C11	C10	C9	H9	179.0°	179.9°
C10	C11	N2	H11	1.1°	0.1°
C11	C13	C12	N3	1.4°	0.1°
C13	C11	N2	N3	0.3°	0.0°
C13	C11	C10	H10	179.5°	179.9°
C13	C11	N2	H11	179.7°	180.0°
C11	C13	C12	H12	178.5°	180.0°
C11	C13	C14	H13	178.7°	179.7°
C12	C13	C11	N2	1.0°	0.0°
C13	C12	N3	H12	180.0°	179.9°
C13	C12	N3	N2	1.3°	0.1°
C12	C13	C14	H13	0.7°	0.0°
C11	N2	N3	C12	0.6°	0.0°
C11	N2	N3	H11	180.0°	180.0°
N2	C11	C10	H10	1.0°	0.0°
C12	N3	N2	H11	179.4°	180.0°
N2	N3	C12	H12	178.7°	180.0°
H1	C1	H2	H3	120.0°	119.9°
H1	C1	C2	H4	58.0°	180.0°
H1	C1	C2	H5	58.0°	60.0°
H2	C1	C2	H4	62.0°	60.0°
H2	C1	C2	H5	178.0°	60.0°
H4	C2	C1	H3	178.0°	60.0°
H7	C5	C6	H8	0.7°	0.0°
H9	C9	C10	H10	1.0°	0.0°
H14	C15	C16	H15	0.4°	0.0°
H3	C1	C2	H5	62.0°	180.0°

Release date:	2025-01-08
Definition date:	2024-04-26
Last modified:	2025-01-03
Release status:	REL
Processing site:	PDBE
Derived from:	9F31