A1BN7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.35Å	1.33Å
O	C	doub	1.21Å	1.23Å
C	C1	sing	1.51Å	1.52Å
C1	C2	sing	1.53Å	1.54Å
C2	C3	sing	1.53Å	1.53Å
C3	C4	sing	1.53Å	1.52Å
C4	N1	sing	1.47Å	1.47Å
N1	C5	sing	1.35Å	1.35Å
O1	C5	doub	1.21Å	1.22Å
C5	C6	sing	1.51Å	1.55Å
F	C6	sing	1.40Å	1.37Å
F1	C6	sing	1.40Å	1.37Å
C6	C7	sing	1.51Å	1.51Å
C7	C8	sing	1.38Å	1.41Å	Aromatic
C8	N2	doub	1.30Å	1.35Å	Aromatic
N2	S	sing	1.70Å	1.67Å	Aromatic
S	C9	sing	1.72Å	1.68Å	Aromatic
C7	C9	doub	1.35Å	1.37Å	Aromatic
C9	CL	sing	1.74Å	1.71Å
C10	N1	sing	1.47Å	1.47Å
C1	C10	sing	1.53Å	1.53Å
C4	H8	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C8	H9	sing	1.08Å	1.08Å
C10	H11	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C1	H	sing	1.09Å	1.10Å
N	H2	sing	0.97Å	1.00Å
N	H1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	O	123.2°	120.0°
N	C	C1	115.9°	120.0°
C	N	H2	120.0°	120.0°
C	N	H1	120.0°	120.0°
O	C	C1	120.8°	120.0°
C	C1	C2	111.8°	109.5°
C	C1	C10	109.6°	109.8°
C	C1	H	108.6°	109.5°
C1	C2	C3	110.6°	109.7°
C2	C1	C10	110.0°	109.3°
C1	C2	H4	109.2°	109.2°
C1	C2	H3	109.2°	109.6°
C2	C1	H	108.4°	109.5°
C2	C3	C4	110.4°	109.4°
C2	C3	H6	109.3°	109.6°
C2	C3	H5	109.2°	109.5°
C3	C2	H4	109.2°	109.4°
C3	C2	H3	109.2°	109.5°
C3	C4	N1	110.6°	108.8°
C3	C4	H8	109.2°	109.6°
C3	C4	H7	109.2°	109.7°
C4	C3	H6	109.2°	109.5°
C4	C3	H5	109.2°	109.4°
C4	N1	C5	125.6°	120.6°
C4	N1	C10	113.9°	118.7°
N1	C4	H8	109.2°	109.6°
N1	C4	H7	109.2°	109.6°
N1	C5	O1	123.2°	120.0°
N1	C5	C6	118.9°	120.0°
C5	N1	C10	120.5°	120.6°
O1	C5	C6	117.8°	120.0°
C5	C6	F	106.9°	109.5°
C5	C6	F1	108.2°	109.5°
C5	C6	C7	115.6°	109.5°
F	C6	F1	105.5°	109.4°
F	C6	C7	110.5°	109.5°
F1	C6	C7	109.6°	109.4°
C6	C7	C8	124.1°	122.7°
C6	C7	C9	124.2°	122.6°
C7	C8	N2	114.1°	116.9°
C8	C7	C9	111.3°	114.7°
C7	C8	H9	122.9°	121.5°
C8	N2	S	109.9°	107.2°
N2	C8	H9	123.0°	121.6°
N2	S	C9	94.1°	95.7°
S	C9	C7	110.6°	105.5°
S	C9	CL	118.9°	127.3°
C7	C9	CL	130.5°	127.3°
N1	C10	C1	109.5°	108.8°
N1	C10	H11	109.5°	109.6°
N1	C10	H10	109.5°	109.6°
C1	C10	H11	109.4°	109.6°
C1	C10	H10	109.5°	109.8°
C10	C1	H	108.4°	109.3°
H8	C4	H7	109.5°	109.6°
H11	C10	H10	109.5°	109.6°
H6	C3	H5	109.5°	109.5°
H4	C2	H3	109.5°	109.5°
H2	N	H1	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	176.3°	180.0°
N	C	C1	C2	116.8°	180.0°
N	C	C1	C10	121.0°	60.1°
N	C	C1	H	2.7°	59.9°
C	N	H2	H1	180.0°	180.0°
O	C	C1	C2	66.7°	0.0°
O	C	C1	C10	55.6°	119.9°
O	C	C1	H	173.9°	120.1°
O	C	N	H2	0.0°	180.0°
O	C	N	H1	180.0°	0.0°
C	C1	C2	C10	122.0°	120.2°
C	C1	C2	H	119.6°	120.1°
C	C1	C2	C3	178.0°	178.7°
C	C1	C10	N1	179.9°	174.6°
C	C1	C10	H	118.4°	120.1°
C	C1	C10	H11	59.9°	65.6°
C	C1	C10	H10	60.0°	54.8°
C	C1	C2	H4	61.8°	61.4°
C	C1	C2	H3	57.9°	58.5°
C1	C	N	H2	176.5°	0.0°
C1	C	N	H1	3.5°	180.0°
C1	C2	C3	H4	120.2°	119.8°
C1	C2	C3	H3	120.2°	120.3°
C1	C2	C3	C4	54.7°	61.1°
C2	C1	C10	N1	56.8°	54.6°
C2	C1	C10	H	118.3°	119.8°
C2	C1	C10	H11	176.8°	174.3°
C2	C1	C10	H10	63.2°	65.3°
C1	C2	C3	H6	65.4°	178.9°
C1	C2	C3	H5	174.9°	58.8°
C1	C2	H4	H3	119.5°	120.0°
C2	C3	C4	H6	120.2°	120.0°
C2	C3	C4	H5	120.2°	120.0°
C2	C3	C4	N1	54.5°	54.6°
C3	C2	C1	C10	56.0°	61.1°
C2	C3	C4	H8	174.7°	65.2°
C2	C3	C4	H7	65.6°	174.5°
C2	C3	H6	H5	119.6°	120.1°
C3	C2	H4	H3	119.5°	119.9°
C3	C2	C1	H	62.4°	58.6°
C3	C4	N1	H8	120.2°	119.8°
C3	C4	N1	H7	120.2°	120.0°
C3	C4	N1	C5	120.2°	126.5°
C3	C4	N1	C10	58.0°	53.9°
C3	C4	H8	H7	119.5°	120.5°
C4	C3	H6	H5	119.5°	120.0°
C4	C3	C2	H4	174.9°	58.7°
C4	C3	C2	H3	65.4°	178.6°
C4	N1	C5	C10	178.2°	179.7°
C4	N1	C5	O1	176.0°	175.5°
C4	N1	C5	C6	3.7°	4.6°
C4	N1	C10	C1	58.9°	53.9°
N1	C4	H8	H7	119.4°	120.3°
C4	N1	C10	H11	178.9°	173.7°
C4	N1	C10	H10	61.1°	66.1°
N1	C4	C3	H6	65.6°	174.6°
N1	C4	C3	H5	174.7°	65.4°
N1	C5	O1	C6	179.7°	179.9°
N1	C5	C6	F	64.3°	173.6°
N1	C5	C6	F1	48.9°	53.7°
N1	C5	C6	C7	172.2°	66.3°
C5	N1	C10	C1	119.5°	126.4°
C5	N1	C4	H8	0.0°	113.8°
C5	N1	C4	H7	119.6°	6.5°
C5	N1	C10	H11	0.5°	6.7°
C5	N1	C10	H10	120.5°	113.6°
O1	C5	C6	F	115.4°	6.3°
O1	C5	C6	F1	131.4°	126.3°
O1	C5	C6	C7	8.1°	113.8°
O1	C5	N1	C10	5.9°	4.2°
C5	C6	F	F1	115.1°	120.0°
C5	C6	F	C7	126.6°	120.1°
C5	C6	F1	C7	126.9°	120.0°
C5	C6	C7	C8	115.2°	120.3°
C5	C6	C7	C9	72.1°	59.5°
C6	C5	N1	C10	174.4°	175.8°
F	C6	F1	C7	118.9°	120.0°
F	C6	C7	C8	6.4°	119.7°
F	C6	C7	C9	166.3°	60.6°
F1	C6	C7	C8	122.2°	0.3°
F1	C6	C7	C9	50.5°	179.5°
C6	C7	C8	C9	173.5°	179.8°
C6	C7	C8	N2	173.5°	180.0°
C6	C7	C9	S	173.8°	180.0°
C6	C7	C9	CL	3.7°	0.0°
C6	C7	C8	H9	6.5°	0.0°
C7	C8	N2	H9	180.0°	180.0°
C7	C8	N2	S	0.3°	0.0°
C8	C7	C9	S	0.3°	0.3°
C8	C7	C9	CL	177.2°	179.8°
C8	N2	S	C9	0.4°	0.1°
N2	C8	C7	C9	0.0°	0.2°
N2	S	C9	C7	0.4°	0.2°
N2	S	C9	CL	177.4°	179.8°
S	N2	C8	H9	179.7°	179.9°
S	C9	C7	CL	177.4°	180.0°
C9	C7	C8	H9	180.0°	179.7°
N1	C10	C1	H11	120.0°	119.7°
N1	C10	C1	H10	120.0°	119.9°
C10	N1	C4	H8	178.2°	65.9°
C10	N1	C4	H7	62.1°	173.9°
N1	C10	H11	H10	120.0°	120.3°
N1	C10	C1	H	61.6°	65.3°
C1	C10	H11	H10	120.0°	120.5°
C10	C1	C2	H4	176.2°	58.8°
C10	C1	C2	H3	64.2°	178.7°
H8	C4	C3	H6	54.5°	54.9°
H8	C4	C3	H5	65.1°	174.9°
H7	C4	C3	H6	174.2°	65.5°
H7	C4	C3	H5	54.5°	54.5°
H11	C10	C1	H	58.4°	54.5°
H10	C10	C1	H	178.4°	174.9°
H6	C3	C2	H4	54.8°	61.3°
H6	C3	C2	H3	174.4°	58.6°
H5	C3	C2	H4	64.9°	178.6°
H5	C3	C2	H3	54.7°	61.5°
H4	C2	C1	H	57.8°	178.5°
H3	C2	C1	H	177.5°	61.6°

Release date:	2025-02-26
Definition date:	2025-01-10
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HZF