A1AQD

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	1.53Å
C2	C3	sing	1.53Å	1.56Å
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	1.36Å
C8	C7	sing	1.38Å	1.36Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C4	C9	sing	1.38Å	1.39Å	Aromatic
C2	C10	sing	1.54Å	1.54Å
C10	N	sing	1.49Å	1.45Å
N	C11	sing	1.49Å	1.47Å
C11	C12	sing	1.54Å	1.53Å
C12	C2	sing	1.54Å	1.55Å
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	H2	sing	1.09Å	1.10Å
C1	H	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	H4	sing	1.09Å	1.10Å
C3	H3	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	123.0°	120.1°
O	C	C2	124.7°	120.0°
C	O1	C1	116.2°	117.0°
O1	C	C2	112.3°	120.0°
O1	C1	H2	109.5°	109.5°
O1	C1	H	109.5°	109.5°
O1	C1	H1	109.5°	109.5°
C	C2	C3	113.4°	110.3°
C	C2	C10	110.6°	110.4°
C	C2	C12	110.0°	110.3°
C2	C3	C4	118.3°	109.5°
C3	C2	C10	112.4°	110.4°
C3	C2	C12	107.8°	110.3°
C2	C3	H4	107.2°	109.5°
C2	C3	H3	107.2°	109.5°
C3	C4	C5	120.7°	119.9°
C3	C4	C9	120.9°	120.0°
C4	C3	H4	107.2°	109.4°
C4	C3	H3	107.2°	109.5°
C4	C5	C6	121.2°	120.0°
C5	C4	C9	118.3°	120.1°
C4	C5	H5	119.4°	120.0°
C5	C6	C7	118.1°	120.0°
C6	C5	H5	119.4°	120.0°
C5	C6	H6	121.0°	120.0°
C6	C7	F	118.7°	120.0°
C6	C7	C8	122.9°	120.0°
C7	C6	H6	120.9°	120.1°
F	C7	C8	118.4°	120.0°
C7	C8	C9	118.3°	120.0°
C7	C8	H7	120.9°	120.0°
C8	C9	C4	121.3°	120.0°
C9	C8	H7	120.8°	120.0°
C8	C9	H8	119.3°	120.0°
C4	C9	H8	119.4°	120.0°
C2	C10	N	103.4°	104.6°
C10	C2	C12	102.1°	105.1°
C2	C10	H10	111.0°	110.4°
C2	C10	H9	111.0°	110.5°
C10	N	C11	103.8°	104.2°
N	C10	H10	111.0°	110.5°
N	C10	H9	111.0°	110.4°
C10	N	H16	110.8°	111.1°
N	C11	C12	104.7°	104.6°
C11	N	H16	110.9°	111.0°
N	C11	H13	110.6°	110.4°
N	C11	H12	110.6°	110.4°
C11	C12	C2	105.4°	105.0°
C12	C11	H13	110.6°	110.4°
C12	C11	H12	110.6°	110.4°
C11	C12	H15	110.5°	110.3°
C11	C12	H14	110.5°	110.3°
C2	C12	H15	110.5°	110.3°
C2	C12	H14	110.5°	110.3°
H10	C10	H9	109.5°	110.3°
H2	C1	H	109.4°	109.4°
H2	C1	H1	109.5°	109.5°
H	C1	H1	109.5°	109.5°
H13	C11	H12	109.5°	110.4°
H15	C12	H14	109.5°	110.4°
H4	C3	H3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C2	179.8°	180.0°
O	C	O1	C1	31.5°	0.0°
O	C	C2	C3	117.2°	122.1°
O	C	C2	C10	115.5°	115.6°
O	C	C2	C12	3.6°	0.0°
O1	C	C2	C3	63.0°	57.9°
O1	C	C2	C10	64.3°	64.4°
O1	C	C2	C12	176.2°	180.0°
C	O1	C1	H2	180.0°	59.9°
C	O1	C1	H	60.0°	60.0°
C	O1	C1	H1	60.0°	180.0°
C1	O1	C	C2	148.3°	180.0°
O1	C1	H2	H	120.0°	120.0°
O1	C1	H2	H1	120.0°	120.1°
O1	C1	H	H1	120.0°	120.0°
C	C2	C3	C10	126.3°	122.2°
C	C2	C3	C12	122.0°	122.1°
C	C2	C3	C4	79.5°	59.3°
C	C2	C10	C12	117.0°	118.9°
C	C2	C10	N	151.9°	95.0°
C	C2	C12	C11	128.6°	118.9°
C	C2	C10	H10	32.9°	146.2°
C	C2	C10	H9	89.1°	23.8°
C	C2	C12	H15	9.2°	0.0°
C	C2	C12	H14	112.0°	122.2°
C	C2	C3	H4	41.7°	179.3°
C	C2	C3	H3	159.3°	60.7°
C2	C3	C4	H4	121.2°	120.0°
C2	C3	C4	H3	121.2°	120.0°
C2	C3	C4	C5	112.2°	90.0°
C2	C3	C4	C9	70.9°	89.7°
C3	C2	C10	C12	115.2°	118.9°
C3	C2	C10	N	80.3°	142.8°
C3	C2	C12	C11	107.3°	119.0°
C3	C2	C10	H10	160.7°	24.0°
C3	C2	C10	H9	38.7°	98.4°
C3	C2	C12	H15	133.3°	122.1°
C3	C2	C12	H14	12.0°	0.1°
C2	C3	H4	H3	116.0°	120.0°
C3	C4	C5	C9	176.9°	179.7°
C3	C4	C5	C6	176.5°	179.7°
C3	C4	C9	C8	177.4°	179.7°
C4	C3	C2	C10	46.8°	62.9°
C4	C3	C2	C12	158.5°	178.6°
C3	C4	C5	H5	3.5°	0.3°
C4	C3	H4	H3	116.0°	120.0°
C3	C4	C9	H8	2.5°	0.3°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	0.9°	0.0°
C5	C4	C9	C8	0.5°	0.0°
C4	C5	C6	H6	179.1°	180.0°
C5	C4	C3	H4	126.5°	150.0°
C5	C4	C3	H3	9.0°	30.0°
C5	C4	C9	H8	179.5°	180.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	F	179.5°	179.9°
C5	C6	C7	C8	0.4°	0.0°
C6	C5	C4	C9	0.4°	0.0°
C6	C7	F	C8	179.8°	179.9°
C6	C7	C8	C9	0.6°	0.1°
C7	C6	C5	H5	179.2°	180.0°
C6	C7	C8	H7	179.4°	180.0°
F	C7	C8	C9	179.6°	180.0°
F	C7	C6	H6	0.6°	0.0°
F	C7	C8	H7	0.4°	0.1°
C7	C8	C9	H7	180.0°	179.9°
C7	C8	C9	C4	1.0°	0.0°
C8	C7	C6	H6	179.6°	179.9°
C7	C8	C9	H8	179.0°	180.0°
C8	C9	C4	H8	180.0°	180.0°
C9	C4	C5	H5	179.6°	180.0°
C4	C9	C8	H7	179.0°	180.0°
C9	C4	C3	H4	50.3°	30.3°
C9	C4	C3	H3	167.8°	150.3°
C2	C10	N	H10	119.0°	118.8°
C2	C10	N	H9	119.0°	118.9°
C2	C10	N	C11	46.5°	39.5°
C10	C2	C12	C11	11.2°	0.0°
C2	C10	H10	H9	122.8°	122.4°
C2	C10	N	H16	165.6°	80.0°
C10	C2	C12	H15	108.2°	118.9°
C10	C2	C12	H14	130.5°	118.9°
C10	C2	C3	H4	168.0°	57.1°
C10	C2	C3	H3	74.4°	177.1°
C10	N	C11	H16	119.1°	119.6°
C10	N	C11	C12	38.9°	39.5°
N	C10	C2	C12	34.9°	23.9°
N	C10	H10	H9	122.8°	122.3°
C10	N	C11	H13	80.3°	158.3°
C10	N	C11	H12	158.1°	79.3°
N	C11	C12	H13	119.2°	118.8°
N	C11	C12	H12	119.2°	118.8°
N	C11	C12	C2	16.0°	23.9°
C11	N	C10	H10	72.5°	79.3°
C11	N	C10	H9	165.5°	158.4°
N	C11	H13	H12	122.2°	122.4°
N	C11	C12	H15	135.4°	95.0°
N	C11	C12	H14	103.4°	142.8°
C11	C12	C2	H15	119.4°	118.9°
C11	C12	C2	H14	119.4°	118.9°
C12	C11	N	H16	158.0°	80.1°
C12	C11	H13	H12	122.2°	122.3°
C11	C12	H15	H14	121.9°	122.2°
C12	C2	C10	H10	84.1°	95.0°
C12	C2	C10	H9	153.9°	142.7°
C2	C12	C11	H13	103.2°	142.7°
C2	C12	C11	H12	135.2°	94.9°
C2	C12	H15	H14	121.8°	122.2°
C12	C2	C3	H4	80.3°	58.6°
C12	C2	C3	H3	37.3°	61.4°
H5	C5	C6	H6	0.9°	0.0°
H7	C8	C9	H8	1.0°	0.1°
H10	C10	N	H16	46.6°	161.2°
H9	C10	N	H16	75.4°	38.9°
H16	N	C11	H13	38.8°	38.7°
H16	N	C11	H12	82.8°	161.2°
H2	C1	H	H1	120.0°	120.0°
H13	C11	C12	H15	16.1°	23.8°
H13	C11	C12	H14	137.4°	98.4°
H12	C11	C12	H15	105.4°	146.2°
H12	C11	C12	H14	15.9°	23.9°

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