A1AQE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.20Å
O1	C	sing	1.34Å	1.33Å
C1	O1	sing	1.45Å	1.45Å
C	C2	sing	1.51Å	1.52Å
C2	C3	sing	1.53Å	1.55Å
C3	C4	sing	1.51Å	1.51Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.38Å	1.37Å	Aromatic
C7	F	sing	1.35Å	1.35Å
C8	C7	sing	1.38Å	1.37Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C4	C9	sing	1.38Å	1.39Å	Aromatic
C2	C10	sing	1.54Å	1.55Å
C10	N	sing	1.48Å	1.47Å
N	C11	sing	1.49Å	1.48Å
C11	C12	sing	1.54Å	1.53Å
C12	C2	sing	1.54Å	1.54Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
N	H16	sing	1.01Å	1.00Å
C1	H	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C9	H8	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	O1	123.6°	120.0°
O	C	C2	124.5°	120.0°
C	O1	C1	116.5°	117.0°
O1	C	C2	111.9°	120.0°
O1	C1	H	109.5°	109.5°
O1	C1	H2	109.4°	109.5°
O1	C1	H1	109.5°	109.5°
C	C2	C3	112.5°	110.3°
C	C2	C10	111.9°	110.3°
C	C2	C12	111.0°	110.3°
C2	C3	C4	115.1°	109.5°
C3	C2	C10	107.6°	110.4°
C3	C2	C12	111.4°	110.3°
C2	C3	H3	108.1°	109.5°
C2	C3	H4	108.0°	109.5°
C3	C4	C5	120.8°	120.0°
C3	C4	C9	120.8°	120.0°
C4	C3	H3	108.0°	109.4°
C4	C3	H4	108.1°	109.5°
C4	C5	C6	121.2°	120.1°
C5	C4	C9	118.3°	120.0°
C4	C5	H5	119.4°	119.9°
C5	C6	C7	118.2°	120.0°
C6	C5	H5	119.4°	120.0°
C5	C6	H6	120.9°	120.1°
C6	C7	F	118.6°	120.0°
C6	C7	C8	122.9°	120.0°
C7	C6	H6	120.9°	120.0°
F	C7	C8	118.5°	120.0°
C7	C8	C9	118.2°	120.0°
C7	C8	H7	120.9°	120.0°
C8	C9	C4	121.3°	120.0°
C9	C8	H7	120.9°	120.0°
C8	C9	H8	119.4°	120.0°
C4	C9	H8	119.4°	119.9°
C2	C10	N	109.2°	104.6°
C10	C2	C12	101.9°	105.1°
C2	C10	H10	109.5°	110.4°
C2	C10	H9	109.6°	110.5°
C10	N	C11	107.3°	104.2°
N	C10	H10	109.5°	110.4°
N	C10	H9	109.5°	110.4°
C10	N	H16	110.0°	111.0°
N	C11	C12	104.8°	104.6°
C11	N	H16	110.0°	110.9°
N	C11	H13	110.6°	110.4°
N	C11	H12	110.6°	110.4°
C11	C12	C2	104.0°	105.1°
C12	C11	H13	110.6°	110.4°
C12	C11	H12	110.6°	110.4°
C11	C12	H15	110.8°	110.3°
C11	C12	H14	110.8°	110.3°
C2	C12	H15	110.8°	110.4°
C2	C12	H14	110.8°	110.3°
H10	C10	H9	109.5°	110.3°
H	C1	H2	109.5°	109.4°
H	C1	H1	109.5°	109.5°
H2	C1	H1	109.5°	109.5°
H13	C11	H12	109.4°	110.5°
H15	C12	H14	109.5°	110.4°
H3	C3	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C2	179.7°	180.0°
O	C	O1	C1	5.8°	0.0°
O	C	C2	C3	120.4°	122.1°
O	C	C2	C10	118.3°	115.6°
O	C	C2	C12	5.2°	0.0°
O1	C	C2	C3	59.9°	57.9°
O1	C	C2	C10	61.4°	64.4°
O1	C	C2	C12	174.5°	180.0°
C	O1	C1	H	180.0°	60.0°
C	O1	C1	H2	60.0°	60.0°
C	O1	C1	H1	60.0°	180.0°
C1	O1	C	C2	173.9°	180.0°
O1	C1	H	H2	120.0°	120.0°
O1	C1	H	H1	120.0°	120.0°
O1	C1	H2	H1	120.0°	120.0°
C	C2	C3	C10	123.7°	122.2°
C	C2	C3	C12	125.4°	122.1°
C	C2	C3	C4	53.9°	59.3°
C	C2	C10	C12	118.7°	118.9°
C	C2	C10	N	101.6°	142.7°
C	C2	C12	C11	87.6°	118.9°
C	C2	C10	H10	138.5°	23.9°
C	C2	C10	H9	18.4°	98.4°
C	C2	C12	H15	153.3°	122.2°
C	C2	C12	H14	31.5°	0.0°
C	C2	C3	H3	66.9°	60.7°
C	C2	C3	H4	174.7°	179.3°
C2	C3	C4	H3	120.8°	120.0°
C2	C3	C4	H4	120.8°	120.0°
C2	C3	C4	C5	93.9°	90.0°
C2	C3	C4	C9	89.5°	89.7°
C3	C2	C10	C12	117.2°	118.9°
C3	C2	C10	N	134.3°	95.1°
C3	C2	C12	C11	146.2°	119.0°
C3	C2	C10	H10	14.4°	146.1°
C3	C2	C10	H9	105.7°	23.8°
C3	C2	C12	H15	27.0°	0.1°
C3	C2	C12	H14	94.7°	122.1°
C2	C3	H3	H4	117.4°	120.0°
C3	C4	C5	C9	176.7°	179.7°
C3	C4	C5	C6	176.2°	179.8°
C3	C4	C9	C8	175.9°	179.8°
C4	C3	C2	C10	177.6°	62.9°
C4	C3	C2	C12	71.6°	178.6°
C3	C4	C5	H5	3.8°	0.3°
C4	C3	H3	H4	117.5°	120.0°
C3	C4	C9	H8	4.1°	0.3°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C7	0.1°	0.1°
C5	C4	C9	C8	0.8°	0.1°
C4	C5	C6	H6	179.9°	180.0°
C5	C4	C3	H3	145.3°	150.0°
C5	C4	C3	H4	26.9°	30.0°
C5	C4	C9	H8	179.2°	180.0°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	F	180.0°	180.0°
C5	C6	C7	C8	0.0°	0.1°
C6	C5	C4	C9	0.5°	0.1°
C6	C7	F	C8	179.9°	179.9°
C6	C7	C8	C9	0.2°	0.1°
C7	C6	C5	H5	179.9°	180.0°
C6	C7	C8	H7	179.8°	180.0°
F	C7	C8	C9	179.7°	180.0°
F	C7	C6	H6	0.1°	0.1°
F	C7	C8	H7	0.3°	0.0°
C7	C8	C9	H7	180.0°	179.9°
C7	C8	C9	C4	0.6°	0.1°
C8	C7	C6	H6	180.0°	180.0°
C7	C8	C9	H8	179.4°	180.0°
C8	C9	C4	H8	180.0°	179.9°
C9	C4	C5	H5	179.5°	180.0°
C4	C9	C8	H7	179.4°	180.0°
C9	C4	C3	H3	31.3°	30.3°
C9	C4	C3	H4	149.7°	150.3°
C2	C10	N	H10	120.0°	118.8°
C2	C10	N	H9	120.0°	118.9°
C2	C10	N	C11	4.9°	39.4°
C10	C2	C12	C11	31.7°	0.0°
C2	C10	H10	H9	120.2°	122.4°
C2	C10	N	H16	114.8°	80.0°
C10	C2	C12	H15	87.4°	118.9°
C10	C2	C12	H14	150.8°	118.9°
C10	C2	C3	H3	56.8°	177.1°
C10	C2	C3	H4	61.6°	57.1°
C10	N	C11	H16	119.7°	119.5°
C10	N	C11	C12	25.2°	39.4°
N	C10	C2	C12	17.1°	23.8°
N	C10	H10	H9	120.1°	122.3°
C10	N	C11	H13	144.5°	158.2°
C10	N	C11	H12	94.0°	79.3°
N	C11	C12	H13	119.3°	118.8°
N	C11	C12	H12	119.3°	118.7°
N	C11	C12	C2	35.9°	23.8°
C11	N	C10	H10	124.8°	79.3°
C11	N	C10	H9	115.1°	158.4°
N	C11	H13	H12	122.1°	122.4°
N	C11	C12	H15	83.2°	95.1°
N	C11	C12	H14	155.1°	142.7°
C11	C12	C2	H15	119.1°	118.9°
C11	C12	C2	H14	119.1°	118.9°
C12	C11	N	H16	94.4°	80.1°
C12	C11	H13	H12	122.1°	122.4°
C11	C12	H15	H14	122.5°	122.2°
C12	C2	C10	H10	102.8°	95.0°
C12	C2	C10	H9	137.1°	142.7°
C2	C12	C11	H13	155.2°	142.7°
C2	C12	C11	H12	83.3°	94.9°
C2	C12	H15	H14	122.5°	122.2°
C12	C2	C3	H3	167.6°	61.5°
C12	C2	C3	H4	49.3°	58.6°
H5	C5	C6	H6	0.1°	0.1°
H7	C8	C9	H8	0.6°	0.1°
H10	C10	N	H16	5.1°	161.2°
H9	C10	N	H16	125.2°	38.9°
H16	N	C11	H13	24.9°	38.7°
H16	N	C11	H12	146.3°	161.1°
H	C1	H2	H1	120.0°	120.1°
H13	C11	C12	H15	36.1°	23.7°
H13	C11	C12	H14	85.6°	98.5°
H12	C11	C12	H15	157.6°	146.2°
H12	C11	C12	H14	35.8°	24.0°

Release date:	2024-05-29
Definition date:	2024-04-29
Last modified:	2024-05-24
Release status:	REL
Processing site:	RCSB
Derived from:	7H7U