A1BTH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.35Å	1.32Å
O	C	doub	1.21Å	1.24Å
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	1.51Å
C4	N1	sing	1.47Å	1.47Å
N1	C5	sing	1.35Å	1.36Å
O1	C5	doub	1.22Å	1.23Å
C5	N2	sing	1.35Å	1.36Å
N2	C6	sing	1.40Å	1.42Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.37Å	Aromatic
C6	C11	sing	1.39Å	1.39Å	Aromatic
C11	F	sing	1.35Å	1.36Å
C12	N1	sing	1.47Å	1.47Å
C1	C12	sing	1.54Å	1.53Å
C4	H8	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C7	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å
N2	H9	sing	0.97Å	1.00Å
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
C12	H15	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C1	H	sing	1.09Å	1.10Å
N	H1	sing	0.97Å	1.00Å
N	H2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	O	123.1°	120.0°
N	C	C1	115.8°	120.0°
C	N	H1	120.0°	120.0°
C	N	H2	120.0°	120.0°
O	C	C1	121.1°	120.0°
C	C1	C2	111.3°	109.5°
C	C1	C12	110.6°	109.4°
C	C1	H	109.2°	109.6°
C1	C2	C3	112.1°	109.5°
C2	C1	C12	107.5°	109.2°
C1	C2	H4	108.8°	109.5°
C1	C2	H3	108.8°	109.4°
C2	C1	H	109.0°	109.5°
C2	C3	C4	111.2°	109.3°
C2	C3	H6	109.1°	109.5°
C2	C3	H5	109.1°	109.6°
C3	C2	H4	108.8°	109.4°
C3	C2	H3	108.8°	109.5°
C3	C4	N1	111.6°	108.8°
C3	C4	H8	109.0°	109.6°
C3	C4	H7	108.9°	109.7°
C4	C3	H6	109.0°	109.5°
C4	C3	H5	109.0°	109.5°
C4	N1	C5	125.9°	120.6°
C4	N1	C12	114.1°	118.7°
N1	C4	H8	108.9°	109.6°
N1	C4	H7	108.9°	109.6°
N1	C5	O1	121.2°	120.0°
N1	C5	N2	116.2°	120.0°
C5	N1	C12	119.9°	120.7°
O1	C5	N2	122.4°	120.0°
C5	N2	C6	124.1°	120.0°
C5	N2	H9	117.9°	120.0°
N2	C6	C7	124.0°	120.1°
N2	C6	C11	118.4°	120.1°
C6	N2	H9	117.9°	120.0°
C6	C7	C8	120.3°	120.0°
C7	C6	C11	117.6°	119.8°
C6	C7	H10	119.8°	120.0°
C7	C8	C9	120.5°	120.1°
C8	C7	H10	119.9°	120.0°
C7	C8	H11	119.8°	120.0°
C8	C9	C10	120.3°	120.2°
C9	C8	H11	119.8°	119.9°
C8	C9	H12	119.9°	119.9°
C9	C10	C11	118.3°	120.0°
C9	C10	H13	120.9°	120.0°
C10	C9	H12	119.8°	119.9°
C10	C11	C6	123.1°	119.9°
C10	C11	F	119.2°	120.0°
C11	C10	H13	120.9°	120.0°
C6	C11	F	117.7°	120.0°
N1	C12	C1	109.8°	108.5°
N1	C12	H15	109.4°	109.6°
N1	C12	H14	109.4°	109.6°
C1	C12	H15	109.4°	109.6°
C1	C12	H14	109.4°	109.8°
C12	C1	H	109.1°	109.6°
H8	C4	H7	109.5°	109.6°
H6	C3	H5	109.5°	109.5°
H4	C2	H3	109.5°	109.5°
H15	C12	H14	109.5°	109.6°
H1	N	H2	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	176.8°	179.9°
N	C	C1	C2	108.2°	180.0°
N	C	C1	C12	132.4°	60.3°
N	C	C1	H	12.2°	59.9°
C	N	H1	H2	180.0°	180.0°
O	C	C1	C2	68.9°	0.1°
O	C	C1	C12	50.6°	119.7°
O	C	C1	H	170.7°	120.1°
O	C	N	H1	0.0°	180.0°
O	C	N	H2	180.0°	0.0°
C	C1	C2	C12	121.3°	119.8°
C	C1	C2	H	120.6°	120.2°
C	C1	C2	C3	178.3°	178.7°
C	C1	C12	N1	179.0°	174.7°
C	C1	C12	H	120.2°	120.2°
C	C1	C2	H4	61.4°	61.3°
C	C1	C2	H3	57.8°	58.7°
C	C1	C12	H15	58.9°	65.6°
C	C1	C12	H14	61.0°	54.9°
C1	C	N	H1	177.0°	0.1°
C1	C	N	H2	3.0°	180.0°
C1	C2	C3	H4	120.4°	120.0°
C1	C2	C3	H3	120.4°	120.0°
C1	C2	C3	C4	52.8°	61.4°
C2	C1	C12	N1	59.3°	54.9°
C2	C1	C12	H	118.0°	120.0°
C1	C2	C3	H6	67.4°	178.7°
C1	C2	C3	H5	173.1°	58.6°
C1	C2	H4	H3	118.8°	119.9°
C2	C1	C12	H15	179.3°	174.5°
C2	C1	C12	H14	60.8°	64.9°
C2	C3	C4	H6	120.3°	119.9°
C2	C3	C4	H5	120.3°	120.0°
C2	C3	C4	N1	49.8°	54.7°
C3	C2	C1	C12	56.9°	61.5°
C2	C3	C4	H8	170.1°	65.2°
C2	C3	C4	H7	70.5°	174.5°
C2	C3	H6	H5	119.2°	120.1°
C3	C2	H4	H3	118.8°	120.0°
C3	C2	C1	H	61.2°	58.6°
C3	C4	N1	H8	120.3°	119.8°
C3	C4	N1	H7	120.3°	119.9°
C3	C4	N1	C5	122.8°	126.4°
C3	C4	N1	C12	55.1°	53.9°
C3	C4	H8	H7	119.1°	120.4°
C4	C3	H6	H5	119.2°	120.1°
C4	C3	C2	H4	173.2°	58.6°
C4	C3	C2	H3	67.6°	178.6°
C4	N1	C5	C12	177.8°	179.7°
C4	N1	C5	O1	178.6°	175.2°
C4	N1	C5	N2	5.3°	4.9°
C4	N1	C12	C1	60.5°	53.9°
N1	C4	H8	H7	119.0°	120.3°
N1	C4	C3	H6	70.5°	174.6°
N1	C4	C3	H5	170.0°	65.4°
C4	N1	C12	H15	179.5°	173.6°
C4	N1	C12	H14	59.6°	66.0°
N1	C5	O1	N2	175.9°	179.9°
N1	C5	N2	C6	175.2°	175.0°
C5	N1	C12	C1	117.6°	126.4°
C5	N1	C4	H8	2.5°	113.8°
C5	N1	C4	H7	116.9°	6.5°
N1	C5	N2	H9	4.9°	5.0°
C5	N1	C12	H15	2.5°	6.7°
C5	N1	C12	H14	122.4°	113.7°
O1	C5	N2	C6	8.8°	5.0°
O1	C5	N1	C12	0.8°	4.5°
O1	C5	N2	H9	171.2°	175.0°
C5	N2	C6	H9	180.0°	180.0°
C5	N2	C6	C7	118.4°	18.6°
C5	N2	C6	C11	59.8°	161.6°
N2	C5	N1	C12	176.9°	175.4°
N2	C6	C7	C11	178.2°	179.8°
N2	C6	C7	C8	177.0°	179.7°
N2	C6	C11	C10	176.7°	179.7°
N2	C6	C11	F	3.9°	0.2°
N2	C6	C7	H10	3.0°	0.3°
C6	C7	C8	H10	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	C11	C10	1.6°	0.0°
C7	C6	C11	F	177.8°	180.0°
C6	C7	C8	H11	179.9°	180.0°
C7	C6	N2	H9	61.5°	161.4°
C7	C8	C9	H11	180.0°	180.0°
C7	C8	C9	C10	1.2°	0.0°
C8	C7	C6	C11	1.2°	0.0°
C7	C8	C9	H12	178.8°	180.0°
C8	C9	C10	H12	180.0°	180.0°
C8	C9	C10	C11	0.8°	0.0°
C9	C8	C7	H10	179.9°	180.0°
C8	C9	C10	H13	179.2°	180.0°
C9	C10	C11	H13	180.0°	180.0°
C9	C10	C11	C6	0.6°	0.0°
C9	C10	C11	F	178.8°	180.0°
C10	C9	C8	H11	178.8°	180.0°
C10	C11	C6	F	179.4°	180.0°
C11	C10	C9	H12	179.2°	180.0°
C11	C6	C7	H10	178.8°	180.0°
C6	C11	C10	H13	179.4°	180.0°
C11	C6	N2	H9	120.3°	18.4°
F	C11	C10	H13	1.2°	0.0°
N1	C12	C1	H15	120.0°	119.7°
N1	C12	C1	H14	120.1°	119.8°
C12	N1	C4	H8	175.4°	65.9°
C12	N1	C4	H7	65.2°	173.8°
N1	C12	H15	H14	119.9°	120.3°
N1	C12	C1	H	58.8°	65.1°
C12	C1	C2	H4	177.3°	58.5°
C12	C1	C2	H3	63.5°	178.5°
C1	C12	H15	H14	119.9°	120.7°
H8	C4	C3	H6	49.8°	54.7°
H8	C4	C3	H5	69.7°	174.8°
H7	C4	C3	H6	169.2°	65.6°
H7	C4	C3	H5	49.7°	54.5°
H10	C7	C8	H11	0.1°	0.0°
H11	C8	C9	H12	1.1°	0.0°
H13	C10	C9	H12	0.8°	0.1°
H6	C3	C2	H4	52.9°	61.3°
H6	C3	C2	H3	172.2°	58.7°
H5	C3	C2	H4	66.5°	178.6°
H5	C3	C2	H3	52.7°	61.4°
H4	C2	C1	H	59.2°	178.6°
H3	C2	C1	H	178.4°	61.5°
H15	C12	C1	H	61.3°	54.6°
H14	C12	C1	H	178.8°	175.1°

Release date:	2025-02-26
Definition date:	2025-01-15
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HVV