A1BU5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C7	sing	1.56Å	1.57Å
C14	C11	sing	1.56Å	1.56Å
C7	C5	sing	1.52Å	1.52Å
C7	N9	sing	1.49Å	1.49Å
C11	C10	sing	1.54Å	1.53Å
C11	O13	sing	1.43Å	1.44Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C6	N1	sing	1.32Å	1.33Å	Aromatic
N9	C10	sing	1.47Å	1.48Å
N9	C15	sing	1.35Å	1.37Å
O16	C15	doub	1.21Å	1.21Å
O13	C4	sing	1.35Å	1.35Å
C4	C3	doub	1.41Å	1.41Å	Aromatic
N1	C2	doub	1.32Å	1.33Å	Aromatic
C15	C17	sing	1.51Å	1.53Å
C2	C3	sing	1.40Å	1.40Å	Aromatic
C3	C23	sing	1.43Å	1.43Å
C22	C17	sing	1.53Å	1.54Å
C23	N24	trip	1.14Å	1.13Å
C17	C18	sing	1.53Å	1.53Å
C17	C21	sing	1.53Å	1.53Å
C18	F19	sing	1.40Å	1.40Å
C18	F20	sing	1.40Å	1.40Å
C2	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.09Å	1.10Å
C18	H5	sing	1.09Å	1.10Å
C21	H6	sing	1.09Å	1.10Å
C21	H7	sing	1.09Å	1.10Å
C21	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C22	H13	sing	1.09Å	1.10Å
C22	H14	sing	1.09Å	1.10Å
C22	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C14	C11	99.4°	99.7°
C14	C7	C5	104.0°	105.4°
C14	C7	N9	102.8°	103.2°
C14	C7	H3	112.3°	114.6°
C7	C14	H11	112.0°	111.4°
C7	C14	H12	111.9°	111.4°
C14	C11	C10	98.5°	102.6°
C14	C11	O13	111.1°	106.6°
C14	C11	H4	111.9°	113.2°
C11	C14	H11	111.9°	111.4°
C11	C14	H12	111.9°	111.3°
C5	C7	N9	110.4°	105.1°
C7	C5	C6	121.9°	120.7°
C7	C5	C4	118.3°	119.2°
C5	C7	H3	113.0°	113.6°
C7	N9	C10	106.5°	107.4°
C7	N9	C15	123.5°	126.3°
N9	C7	H3	113.5°	113.8°
C10	C11	O13	108.3°	108.7°
C11	C10	N9	107.6°	107.2°
C10	C11	H4	112.2°	112.6°
C11	C10	H9	110.0°	109.9°
C11	C10	H10	109.9°	109.9°
C11	O13	C4	119.9°	117.8°
O13	C11	H4	113.8°	112.5°
C6	C5	C4	119.7°	120.0°
C5	C6	N1	120.8°	120.7°
C5	C6	H2	119.6°	119.6°
C5	C4	O13	120.8°	121.8°
C5	C4	C3	118.6°	117.9°
C6	N1	C2	121.9°	122.0°
N1	C6	H2	119.6°	119.7°
C10	N9	C15	130.0°	126.3°
N9	C10	H9	109.9°	109.9°
N9	C10	H10	110.0°	109.8°
N9	C15	O16	116.2°	120.0°
N9	C15	C17	125.7°	120.0°
O16	C15	C17	118.1°	120.1°
O13	C4	C3	120.6°	120.3°
C4	C3	C2	118.2°	118.5°
C4	C3	C23	119.9°	120.8°
N1	C2	C3	120.8°	120.9°
N1	C2	H1	119.6°	119.5°
C15	C17	C22	110.2°	109.4°
C15	C17	C18	110.4°	109.5°
C15	C17	C21	110.2°	109.5°
C2	C3	C23	121.9°	120.7°
C3	C2	H1	119.6°	119.6°
C3	C23	N24	177.1°	180.0°
C22	C17	C18	104.4°	109.5°
C22	C17	C21	115.3°	109.5°
C17	C22	H13	109.5°	109.5°
C17	C22	H14	109.5°	109.5°
C17	C22	H15	109.4°	109.5°
C18	C17	C21	106.1°	109.5°
C17	C18	F19	109.8°	109.5°
C17	C18	F20	111.5°	109.5°
C17	C18	H5	107.5°	109.5°
C17	C21	H6	109.5°	109.5°
C17	C21	H7	109.4°	109.4°
C17	C21	H8	109.4°	109.4°
F19	C18	F20	109.4°	109.5°
F19	C18	H5	109.3°	109.5°
F20	C18	H5	109.3°	109.5°
H6	C21	H7	109.5°	109.5°
H6	C21	H8	109.5°	109.5°
H7	C21	H8	109.5°	109.5°
H9	C10	H10	109.5°	110.0°
H11	C14	H12	109.5°	111.2°
H13	C22	H14	109.5°	109.4°
H13	C22	H15	109.5°	109.5°
H14	C22	H15	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C14	C11	H11	118.4°	117.7°
C7	C14	C11	H12	118.3°	117.6°
C14	C7	C5	N9	109.6°	108.6°
C14	C7	C5	H3	122.1°	126.3°
C14	C7	N9	H3	121.6°	124.8°
C7	C14	C11	C10	48.0°	39.3°
C7	C14	C11	O13	65.5°	74.9°
C14	C7	C5	C6	135.9°	147.4°
C14	C7	C5	C4	41.5°	33.0°
C14	C7	N9	C10	23.1°	31.7°
C14	C7	N9	C15	155.2°	148.3°
C7	C14	C11	H4	166.1°	160.9°
C7	C14	H11	H12	124.7°	124.9°
C11	C14	C7	C5	70.3°	66.2°
C11	C14	C7	N9	44.8°	43.8°
C14	C11	C10	O13	115.7°	112.7°
C14	C11	C10	H4	117.9°	122.1°
C14	C11	O13	H4	127.4°	124.7°
C14	C11	C10	N9	35.7°	21.6°
C14	C11	O13	C4	25.9°	45.8°
C11	C14	C7	H3	167.2°	168.1°
C14	C11	C10	H9	155.4°	141.1°
C14	C11	C10	H10	84.0°	97.7°
C11	C14	H11	H12	124.7°	124.8°
C5	C7	N9	H3	128.0°	125.0°
C7	C5	C6	C4	177.3°	179.6°
C7	C5	C6	N1	178.4°	179.9°
C5	C7	N9	C10	87.3°	78.5°
C5	C7	N9	C15	94.3°	101.5°
C7	C5	C4	O13	1.5°	0.6°
C7	C5	C4	C3	178.3°	179.6°
C7	C5	C6	H2	1.6°	0.4°
C5	C7	C14	H11	48.1°	51.4°
C5	C7	C14	H12	171.4°	176.2°
C7	N9	C10	C11	8.1°	6.2°
N9	C7	C5	C6	114.5°	104.0°
N9	C7	C5	C4	68.1°	75.6°
C7	N9	C10	C15	178.2°	180.0°
C7	N9	C15	O16	1.4°	5.3°
C7	N9	C15	C17	178.7°	174.7°
C7	N9	C10	H9	127.9°	113.2°
C7	N9	C10	H10	111.6°	125.6°
N9	C7	C14	H11	163.2°	161.4°
N9	C7	C14	H12	73.5°	73.8°
C10	C11	O13	H4	125.5°	125.3°
C11	C10	N9	H9	119.7°	119.4°
C11	C10	N9	H10	119.7°	119.4°
C11	C10	N9	C15	173.7°	173.8°
C10	C11	O13	C4	81.3°	64.1°
C11	C10	H9	H10	120.9°	121.2°
C10	C11	C14	H11	166.3°	156.9°
C10	C11	C14	H12	70.4°	78.4°
C11	O13	C4	C5	10.6°	7.1°
O13	C11	C10	N9	80.0°	91.0°
C11	O13	C4	C3	169.2°	173.0°
O13	C11	C10	H9	39.7°	28.4°
O13	C11	C10	H10	160.3°	149.6°
O13	C11	C14	H11	52.9°	42.7°
O13	C11	C14	H12	176.2°	167.4°
C5	C6	N1	H2	180.0°	179.7°
C6	C5	C4	O13	178.8°	179.8°
C6	C5	C4	C3	1.0°	0.1°
C5	C6	N1	C2	0.6°	0.5°
C6	C5	C7	H3	13.7°	21.1°
C4	C5	C6	N1	1.1°	0.2°
C5	C4	O13	C3	179.8°	179.9°
C5	C4	C3	C2	0.4°	0.1°
C5	C4	C3	C23	179.5°	180.0°
C4	C5	C6	H2	178.9°	180.0°
C4	C5	C7	H3	163.6°	159.3°
C6	N1	C2	C3	0.0°	0.5°
C6	N1	C2	H1	180.0°	179.7°
C10	N9	C15	O16	179.3°	174.7°
C10	N9	C15	C17	0.8°	5.3°
C10	N9	C7	H3	144.6°	156.5°
N9	C10	C11	H4	153.6°	143.7°
N9	C10	H9	H10	120.9°	121.1°
N9	C15	O16	C17	179.9°	180.0°
N9	C15	C17	C22	61.1°	176.9°
N9	C15	C17	C18	175.8°	56.9°
N9	C15	C17	C21	67.3°	63.1°
C15	N9	C7	H3	33.7°	23.5°
C15	N9	C10	H9	54.0°	66.8°
C15	N9	C10	H10	66.6°	54.4°
O16	C15	C17	C22	119.1°	3.1°
O16	C15	C17	C18	4.3°	123.1°
O16	C15	C17	C21	112.6°	116.9°
O13	C4	C3	C2	179.4°	179.8°
O13	C4	C3	C23	0.7°	0.2°
C4	O13	C11	H4	153.2°	170.5°
C4	C3	C2	N1	0.1°	0.2°
C4	C3	C2	C23	179.9°	180.0°
C4	C3	C23	N24	0.6°	145.7°
C4	C3	C2	H1	179.9°	179.9°
N1	C2	C3	H1	180.0°	179.7°
N1	C2	C3	C23	180.0°	179.8°
C2	N1	C6	H2	179.4°	179.7°
C15	C17	C22	C18	118.5°	120.0°
C15	C17	C22	C21	125.5°	120.0°
C15	C17	C18	C21	119.4°	120.0°
C15	C17	C18	F19	68.5°	173.9°
C15	C17	C18	F20	170.1°	53.9°
C15	C17	C18	H5	50.3°	66.1°
C15	C17	C21	H6	180.0°	52.1°
C15	C17	C21	H7	60.0°	172.1°
C15	C17	C21	H8	60.0°	68.0°
C15	C17	C22	H13	180.0°	65.0°
C15	C17	C22	H14	60.0°	175.1°
C15	C17	C22	H15	60.0°	55.1°
C2	C3	C23	N24	179.2°	34.3°
C23	C3	C2	H1	0.0°	0.0°
C22	C17	C18	C21	122.2°	120.0°
C22	C17	C18	F19	173.1°	53.9°
C22	C17	C18	F20	51.7°	66.0°
C22	C17	C18	H5	68.1°	173.9°
C22	C17	C21	H6	54.4°	67.8°
C22	C17	C21	H7	174.5°	52.2°
C22	C17	C21	H8	65.6°	172.1°
C17	C22	H13	H14	120.0°	120.0°
C17	C22	H13	H15	120.0°	120.1°
C17	C22	H14	H15	120.0°	120.0°
C17	C18	F19	F20	122.6°	120.0°
C17	C18	F19	H5	117.7°	120.0°
C17	C18	F20	H5	118.7°	120.0°
C18	C17	C21	H6	60.5°	172.1°
C18	C17	C21	H7	59.5°	67.9°
C18	C17	C21	H8	179.5°	52.1°
C18	C17	C22	H13	61.5°	55.0°
C18	C17	C22	H14	178.5°	64.9°
C18	C17	C22	H15	58.5°	175.1°
C21	C17	C18	F19	50.9°	66.1°
C21	C17	C18	F20	70.5°	173.9°
C21	C17	C18	H5	169.7°	53.9°
C17	C21	H6	H7	120.0°	120.0°
C17	C21	H6	H8	120.0°	120.0°
C17	C21	H7	H8	120.0°	119.9°
C21	C17	C22	H13	54.5°	175.1°
C21	C17	C22	H14	65.5°	55.1°
C21	C17	C22	H15	174.5°	64.9°
F19	C18	F20	H5	119.7°	120.0°
H3	C7	C14	H11	74.5°	74.3°
H3	C7	C14	H12	48.9°	50.5°
H4	C11	C10	H9	86.7°	96.9°
H4	C11	C10	H10	33.9°	24.4°
H4	C11	C14	H11	75.5°	81.5°
H4	C11	C14	H12	47.8°	43.2°
H6	C21	H7	H8	120.0°	120.0°
H13	C22	H14	H15	120.0°	120.0°

Release date:	2025-05-28
Definition date:	2025-01-27
Last modified:	2025-05-23
Release status:	REL
Processing site:	RCSB
Derived from:	9MZZ