A1BMY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C13	sing	1.74Å	1.68Å
C13	C14	sing	1.39Å	1.44Å	Aromatic
C13	N7	doub	1.32Å	1.35Å	Aromatic
C14	C15	doub	1.39Å	1.33Å	Aromatic
N7	N6	sing	1.40Å	1.36Å	Aromatic
C15	N6	sing	1.37Å	1.37Å	Aromatic
C15	N8	sing	1.34Å	1.38Å	Aromatic
C17	C1	sing	1.53Å	1.54Å
N6	C12	sing	1.37Å	1.35Å	Aromatic
N8	C16	doub	1.31Å	1.33Å	Aromatic
C12	C1	sing	1.51Å	1.54Å
C12	C11	doub	1.36Å	1.28Å	Aromatic
C1	C2	sing	1.54Å	1.65Å
C1	C	sing	1.53Å	1.55Å
C16	C11	sing	1.41Å	1.38Å	Aromatic
C11	N	sing	1.40Å	1.35Å
F1	C	sing	1.40Å	1.33Å
C2	N	sing	1.47Å	1.49Å
C	F	sing	1.40Å	1.33Å
C	F2	sing	1.40Å	1.34Å
N	C3	sing	1.35Å	1.36Å
C3	O	doub	1.22Å	1.23Å
C3	N1	sing	1.35Å	1.34Å
N1	C4	sing	1.40Å	1.43Å
C4	C5	doub	1.39Å	1.40Å	Aromatic
C4	C10	sing	1.39Å	1.41Å	Aromatic
C5	N2	sing	1.32Å	1.34Å	Aromatic
C10	C9	doub	1.38Å	1.40Å	Aromatic
N2	C6	doub	1.32Å	1.35Å	Aromatic
C9	C6	sing	1.39Å	1.43Å	Aromatic
C9	CL	sing	1.74Å	1.73Å
C6	N3	sing	1.40Å	1.42Å
N3	N4	sing	1.29Å	1.39Å	Aromatic
N3	N5	sing	1.29Å	1.38Å	Aromatic
N4	C7	doub	1.31Å	1.30Å	Aromatic
N5	C8	doub	1.31Å	1.30Å	Aromatic
C7	C8	sing	1.40Å	1.38Å	Aromatic
N1	HN1	sing	0.97Å	1.00Å
C5	HC5	sing	1.08Å	1.08Å
C7	HC7	sing	1.08Å	1.08Å
C8	HC8	sing	1.08Å	1.08Å
C10	HC10	sing	1.08Å	1.08Å
C17	H173	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C14	HC14	sing	1.08Å	1.08Å
C16	HC16	sing	1.08Å	1.08Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C13	C14	123.4°	125.5°
CL1	C13	N7	120.9°	125.5°
C14	C13	N7	115.7°	109.0°
C13	C14	C15	103.1°	107.6°
C13	C14	HC14	128.5°	126.2°
C13	N7	N6	98.1°	108.8°
C14	C15	N6	106.6°	106.9°
C14	C15	N8	132.0°	132.7°
C15	C14	HC14	128.5°	126.2°
N7	N6	C15	116.6°	107.7°
N7	N6	C12	126.8°	132.5°
N6	C15	N8	121.5°	120.3°
C15	N6	C12	116.6°	119.8°
C15	N8	C16	117.4°	121.1°
C17	C1	C12	116.9°	110.4°
C17	C1	C2	110.4°	110.4°
C17	C1	C	113.4°	110.4°
C1	C17	H173	109.5°	109.5°
C1	C17	H172	109.5°	109.5°
C1	C17	H171	109.5°	109.4°
N6	C12	C1	122.0°	131.2°
N6	C12	C11	123.8°	119.7°
N8	C16	C11	121.3°	120.5°
N8	C16	HC16	119.4°	119.7°
C1	C12	C11	114.1°	109.0°
C12	C1	C2	97.7°	104.5°
C12	C1	C	111.0°	110.5°
C12	C11	C16	119.3°	118.5°
C12	C11	N	112.6°	112.1°
C2	C1	C	105.8°	110.5°
C1	C2	N	101.2°	104.7°
C1	C2	H21	111.5°	110.4°
C1	C2	H22	111.5°	110.5°
C1	C	F1	112.8°	109.5°
C1	C	F	108.9°	109.4°
C1	C	F2	110.8°	109.4°
C16	C11	N	128.1°	129.4°
C11	C16	HC16	119.4°	119.8°
C11	N	C2	111.3°	109.7°
C11	N	C3	124.0°	125.1°
F1	C	F	109.8°	109.5°
F1	C	F2	107.3°	109.5°
C2	N	C3	122.7°	125.1°
N	C2	H21	111.5°	110.4°
N	C2	H22	111.5°	110.4°
F	C	F2	107.2°	109.5°
N	C3	O	123.5°	120.0°
N	C3	N1	112.5°	120.0°
O	C3	N1	124.0°	120.0°
C3	N1	C4	125.6°	120.0°
C3	N1	HN1	117.2°	120.0°
N1	C4	C5	118.8°	120.4°
N1	C4	C10	122.3°	120.5°
C4	N1	HN1	117.2°	119.9°
C5	C4	C10	118.8°	119.1°
C4	C5	N2	123.6°	120.8°
C4	C5	HC5	118.2°	119.6°
C4	C10	C9	118.3°	118.4°
C4	C10	HC10	120.8°	120.7°
C5	N2	C6	118.2°	121.7°
N2	C5	HC5	118.2°	119.6°
C10	C9	C6	118.6°	119.1°
C10	C9	CL	119.6°	120.4°
C9	C10	HC10	120.8°	120.8°
N2	C6	C9	122.3°	120.8°
N2	C6	N3	117.7°	119.6°
C6	C9	CL	121.8°	120.4°
C9	C6	N3	120.0°	119.6°
C6	N3	N4	121.8°	124.6°
C6	N3	N5	122.1°	124.6°
N4	N3	N5	115.7°	110.7°
N3	N4	C7	100.2°	108.8°
N3	N5	C8	100.5°	108.7°
N4	C7	C8	111.7°	105.9°
N4	C7	HC7	124.2°	127.1°
N5	C8	C7	111.7°	105.9°
N5	C8	HC8	124.1°	127.1°
C8	C7	HC7	124.1°	127.0°
C7	C8	HC8	124.2°	127.1°
H173	C17	H172	109.5°	109.5°
H173	C17	H171	109.4°	109.5°
H172	C17	H171	109.5°	109.5°
H21	C2	H22	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C13	C14	N7	179.7°	179.7°
CL1	C13	C14	C15	179.6°	179.7°
CL1	C13	N7	N6	179.8°	179.7°
CL1	C13	C14	HC14	0.4°	0.3°
C13	C14	C15	HC14	180.0°	180.0°
C14	C13	N7	N6	0.5°	0.0°
C13	C14	C15	N6	0.6°	0.0°
C13	C14	C15	N8	179.0°	180.0°
N7	C13	C14	C15	0.7°	0.0°
C13	N7	N6	C15	0.1°	0.0°
C13	N7	N6	C12	178.8°	180.0°
N7	C13	C14	HC14	179.3°	179.9°
C14	C15	N6	N7	0.3°	0.0°
C14	C15	N6	N8	179.6°	180.0°
C14	C15	N6	C12	179.3°	180.0°
C14	C15	N8	C16	177.1°	179.9°
N7	N6	C15	C12	179.0°	180.0°
N7	N6	C15	N8	179.3°	180.0°
N7	N6	C12	C1	0.2°	0.0°
N7	N6	C12	C11	177.3°	180.0°
N6	C15	N8	C16	2.4°	0.0°
C15	N6	C12	C1	179.1°	180.0°
C15	N6	C12	C11	1.6°	0.0°
N6	C15	C14	HC14	179.5°	179.9°
N8	C15	N6	C12	0.3°	0.0°
C15	N8	C16	C11	2.7°	0.0°
N8	C15	C14	HC14	1.0°	0.0°
C15	N8	C16	HC16	177.3°	180.0°
C17	C1	C12	N6	53.9°	61.3°
C17	C1	C12	C2	117.6°	118.7°
C17	C1	C12	C	132.2°	122.4°
C17	C1	C12	C11	128.3°	118.8°
C17	C1	C2	C	123.1°	122.4°
C17	C1	C	F1	67.5°	60.7°
C17	C1	C2	N	137.9°	118.8°
C17	C1	C	F	54.7°	59.3°
C17	C1	C	F2	172.3°	179.3°
C1	C17	H173	H172	120.0°	120.0°
C1	C17	H173	H171	120.0°	119.9°
C1	C17	H172	H171	120.0°	119.9°
C17	C1	C2	H21	103.5°	122.5°
C17	C1	C2	H22	19.2°	0.0°
N6	C12	C1	C11	177.7°	179.9°
N6	C12	C1	C2	171.5°	180.0°
N6	C12	C1	C	78.2°	61.1°
N6	C12	C11	C16	1.4°	0.1°
N6	C12	C11	N	178.3°	180.0°
N8	C16	C11	C12	0.9°	0.1°
N8	C16	C11	HC16	180.0°	180.0°
N8	C16	C11	N	179.4°	180.0°
C12	C1	C2	C	114.4°	118.8°
C1	C12	C11	C16	179.0°	180.0°
C1	C12	C11	N	0.7°	0.1°
C12	C1	C	F1	66.5°	61.7°
C12	C1	C2	N	15.3°	0.0°
C12	C1	C	F	171.3°	178.3°
C12	C1	C	F2	53.7°	58.3°
C12	C1	C17	H173	180.0°	60.0°
C12	C1	C17	H172	60.0°	180.0°
C12	C1	C17	H171	60.0°	60.0°
C12	C1	C2	H21	134.0°	118.8°
C12	C1	C2	H22	103.3°	118.7°
C11	C12	C1	C2	10.8°	0.1°
C11	C12	C1	C	99.5°	118.8°
C12	C11	C16	N	179.7°	179.9°
C12	C11	N	C2	11.6°	0.0°
C12	C11	N	C3	152.6°	179.9°
C12	C11	C16	HC16	179.1°	180.0°
C1	C2	N	C11	17.2°	0.0°
C2	C1	C	F1	171.4°	176.9°
C1	C2	N	H21	118.6°	118.8°
C1	C2	N	H22	118.6°	118.8°
C2	C1	C	F	66.4°	63.1°
C2	C1	C	F2	51.2°	56.8°
C1	C2	N	C3	147.3°	180.0°
C2	C1	C17	H173	69.5°	55.1°
C2	C1	C17	H172	170.4°	65.0°
C2	C1	C17	H171	50.4°	175.1°
C1	C2	H21	H22	123.9°	122.5°
C1	C	F1	F	121.6°	120.0°
C1	C	F1	F2	122.2°	120.0°
C	C1	C2	N	99.1°	118.8°
C1	C	F	F2	119.9°	120.0°
C	C1	C17	H173	49.0°	177.6°
C	C1	C17	H172	71.1°	57.6°
C	C1	C17	H171	168.9°	62.4°
C	C1	C2	H21	19.6°	0.1°
C	C1	C2	H22	142.3°	122.4°
C16	C11	N	C2	168.7°	180.0°
C16	C11	N	C3	27.1°	0.0°
C11	N	C2	C3	164.4°	180.0°
C11	N	C3	O	1.8°	169.6°
C11	N	C3	N1	177.2°	10.4°
N	C11	C16	HC16	0.6°	0.1°
C11	N	C2	H21	135.8°	118.8°
C11	N	C2	H22	101.4°	118.8°
F1	C	F	F2	116.2°	120.1°
C2	N	C3	O	160.6°	10.4°
C2	N	C3	N1	20.4°	169.6°
N	C2	H21	H22	123.9°	122.3°
N	C3	O	N1	178.9°	180.0°
N	C3	N1	C4	174.8°	173.7°
N	C3	N1	HN1	5.2°	6.6°
C3	N	C2	H21	28.6°	61.2°
C3	N	C2	H22	94.1°	61.1°
O	C3	N1	C4	6.2°	6.3°
O	C3	N1	HN1	173.8°	173.4°
C3	N1	C4	HN1	180.0°	179.7°
C3	N1	C4	C5	162.7°	7.3°
C3	N1	C4	C10	18.5°	172.4°
N1	C4	C5	C10	178.9°	179.6°
N1	C4	C5	N2	179.3°	180.0°
N1	C4	C10	C9	177.9°	180.0°
N1	C4	C5	HC5	0.7°	0.1°
N1	C4	C10	HC10	2.1°	0.1°
C4	C5	N2	HC5	180.0°	179.9°
C5	C4	C10	C9	0.9°	0.3°
C4	C5	N2	C6	4.5°	0.0°
C5	C4	N1	HN1	17.3°	172.4°
C5	C4	C10	HC10	179.1°	179.7°
C10	C4	C5	N2	1.9°	0.3°
C4	C10	C9	HC10	180.0°	179.9°
C4	C10	C9	C6	0.9°	0.1°
C4	C10	C9	CL	180.0°	180.0°
C10	C4	N1	HN1	161.5°	7.9°
C10	C4	C5	HC5	178.2°	179.8°
C5	N2	C6	C9	4.5°	0.3°
C5	N2	C6	N3	174.4°	180.0°
C10	C9	C6	N2	1.9°	0.2°
C10	C9	C6	CL	179.1°	180.0°
C10	C9	C6	N3	177.0°	180.0°
N2	C6	C9	N3	178.9°	179.7°
N2	C6	C9	CL	177.2°	179.7°
N2	C6	N3	N4	36.9°	0.3°
N2	C6	N3	N5	135.8°	180.0°
C6	N2	C5	HC5	175.5°	179.9°
C9	C6	N3	N4	144.2°	180.0°
C9	C6	N3	N5	43.1°	0.3°
C6	C9	C10	HC10	179.1°	180.0°
CL	C9	C6	N3	3.9°	0.0°
CL	C9	C10	HC10	0.0°	0.0°
C6	N3	N4	N5	173.1°	179.7°
C6	N3	N4	C7	170.5°	179.7°
C6	N3	N5	C8	169.2°	179.7°
N4	N3	N5	C8	3.9°	0.0°
N3	N4	C7	C8	0.2°	0.0°
N3	N4	C7	HC7	179.8°	179.9°
N5	N3	N4	C7	2.6°	0.0°
N3	N5	C8	C7	3.5°	0.0°
N3	N5	C8	HC8	176.5°	180.0°
N4	C7	C8	N5	2.3°	0.0°
N4	C7	C8	HC7	180.0°	179.9°
N4	C7	C8	HC8	177.7°	180.0°
N5	C8	C7	HC8	180.0°	180.0°
N5	C8	C7	HC7	177.7°	179.9°
HC7	C7	C8	HC8	2.3°	0.1°
H173	C17	H172	H171	120.0°	120.1°

Release date:	2025-10-29
Definition date:	2024-12-24
Last modified:	2025-10-24
Release status:	REL
Processing site:	RCSB
Derived from:	9MKE