A1B5K

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	1.24Å
C	C1	sing	1.51Å	1.52Å
C1	C2	sing	1.53Å	1.54Å
C2	C3	sing	1.53Å	1.54Å
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	1.52Å
C6	C7	sing	1.51Å	1.51Å
C7	C8	doub	1.38Å	1.38Å	Aromatic
C8	N2	sing	1.32Å	1.34Å	Aromatic
N2	C9	doub	1.32Å	1.33Å	Aromatic
C9	N3	sing	1.32Å	1.33Å	Aromatic
N3	C10	doub	1.32Å	1.31Å	Aromatic
C7	C10	sing	1.39Å	1.42Å	Aromatic
C10	CL	sing	1.74Å	1.74Å
C11	N1	sing	1.47Å	1.46Å
C1	C11	sing	1.54Å	1.53Å
C4	H8	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å
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
C11	H14	sing	1.09Å	1.10Å
C11	H13	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	123.1°	120.1°
N	C	C1	115.6°	119.9°
C	N	H2	120.0°	120.0°
C	N	H1	120.0°	119.9°
O	C	C1	121.2°	120.0°
C	C1	C2	112.1°	109.5°
C	C1	C11	110.5°	109.5°
C	C1	H	108.3°	109.5°
C1	C2	C3	111.0°	109.5°
C2	C1	C11	109.6°	109.2°
C1	C2	H4	109.1°	109.4°
C1	C2	H3	109.1°	109.5°
C2	C1	H	108.0°	109.5°
C2	C3	C4	110.6°	109.3°
C2	C3	H6	109.2°	109.5°
C2	C3	H5	109.2°	109.6°
C3	C2	H4	109.1°	109.5°
C3	C2	H3	109.1°	109.4°
C3	C4	N1	110.8°	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°	109.5°
C4	N1	C5	124.9°	120.6°
C4	N1	C11	114.5°	118.7°
N1	C4	H8	109.2°	109.6°
N1	C4	H7	109.2°	109.6°
N1	C5	O1	122.0°	120.0°
N1	C5	C6	116.3°	120.0°
C5	N1	C11	120.6°	120.6°
O1	C5	C6	121.6°	120.0°
C5	C6	C7	112.7°	109.5°
C5	C6	H10	108.7°	109.5°
C5	C6	H9	108.7°	109.5°
C6	C7	C8	122.0°	120.8°
C6	C7	C10	125.4°	120.8°
C7	C6	H10	108.7°	109.5°
C7	C6	H9	108.7°	109.5°
C7	C8	N2	124.7°	119.1°
C8	C7	C10	112.4°	118.4°
C7	C8	H11	117.7°	120.4°
C8	N2	C9	115.4°	120.9°
N2	C8	H11	117.7°	120.4°
N2	C9	N3	127.4°	121.7°
N2	C9	H12	116.3°	119.1°
C9	N3	C10	114.4°	120.8°
N3	C9	H12	116.3°	119.2°
N3	C10	C7	125.7°	119.1°
N3	C10	CL	116.6°	120.5°
C7	C10	CL	117.6°	120.5°
N1	C11	C1	109.8°	108.6°
N1	C11	H14	109.4°	109.6°
N1	C11	H13	109.4°	109.5°
C1	C11	H14	109.4°	109.7°
C1	C11	H13	109.4°	109.9°
C11	C1	H	108.1°	109.7°
H8	C4	H7	109.4°	109.6°
H10	C6	H9	109.5°	109.5°
H6	C3	H5	109.4°	109.5°
H4	C2	H3	109.5°	109.5°
H14	C11	H13	109.5°	109.6°
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	177.8°	179.9°
N	C	C1	C2	113.5°	180.0°
N	C	C1	C11	123.8°	60.3°
N	C	C1	H	5.6°	60.0°
C	N	H2	H1	180.0°	180.0°
O	C	C1	C2	68.5°	0.1°
O	C	C1	C11	54.2°	119.7°
O	C	C1	H	172.4°	120.1°
O	C	N	H2	0.0°	179.9°
O	C	N	H1	180.0°	0.0°
C	C1	C2	C11	123.1°	119.8°
C	C1	C2	H	119.2°	120.0°
C	C1	C2	C3	178.8°	178.7°
C	C1	C11	N1	179.3°	174.7°
C	C1	C11	H	118.4°	120.2°
C	C1	C2	H4	60.9°	61.3°
C	C1	C2	H3	58.6°	58.7°
C	C1	C11	H14	59.3°	65.6°
C	C1	C11	H13	60.6°	54.9°
C1	C	N	H2	177.9°	0.0°
C1	C	N	H1	2.0°	180.0°
C1	C2	C3	H4	120.2°	120.0°
C1	C2	C3	H3	120.2°	120.0°
C1	C2	C3	C4	54.2°	61.4°
C2	C1	C11	N1	56.6°	54.9°
C2	C1	C11	H	117.6°	120.0°
C1	C2	C3	H6	66.0°	178.7°
C1	C2	C3	H5	174.4°	58.6°
C1	C2	H4	H3	119.3°	120.0°
C2	C1	C11	H14	176.6°	174.6°
C2	C1	C11	H13	63.4°	64.9°
C2	C3	C4	H6	120.2°	119.9°
C2	C3	C4	H5	120.2°	120.0°
C2	C3	C4	N1	53.2°	54.7°
C3	C2	C1	C11	55.7°	61.5°
C2	C3	C4	H8	173.4°	65.1°
C2	C3	C4	H7	67.0°	174.6°
C2	C3	H6	H5	119.4°	120.1°
C3	C2	H4	H3	119.3°	120.0°
C3	C2	C1	H	61.9°	58.6°
C3	C4	N1	H8	120.2°	119.8°
C3	C4	N1	H7	120.2°	120.0°
C3	C4	N1	C5	121.1°	126.4°
C3	C4	N1	C11	57.1°	53.8°
C3	C4	H8	H7	119.4°	120.4°
C4	C3	H6	H5	119.5°	120.0°
C4	C3	C2	H4	174.4°	58.6°
C4	C3	C2	H3	66.1°	178.6°
C4	N1	C5	C11	178.0°	179.8°
C4	N1	C5	O1	173.8°	180.0°
C4	N1	C5	C6	3.7°	0.0°
C4	N1	C11	C1	58.7°	53.9°
N1	C4	H8	H7	119.4°	120.3°
N1	C4	C3	H6	67.0°	174.6°
N1	C4	C3	H5	173.4°	65.4°
C4	N1	C11	H14	178.7°	173.6°
C4	N1	C11	H13	61.4°	66.1°
N1	C5	O1	C6	177.4°	180.0°
N1	C5	C6	C7	179.7°	180.0°
C5	N1	C11	C1	119.5°	126.3°
C5	N1	C4	H8	0.8°	113.8°
C5	N1	C4	H7	118.7°	6.5°
N1	C5	C6	H10	59.8°	60.0°
N1	C5	C6	H9	59.2°	60.0°
C5	N1	C11	H14	0.5°	6.6°
C5	N1	C11	H13	120.4°	113.6°
O1	C5	C6	C7	2.2°	0.0°
O1	C5	N1	C11	8.2°	0.2°
O1	C5	C6	H10	122.6°	120.1°
O1	C5	C6	H9	118.3°	120.0°
C5	C6	C7	H10	120.5°	120.0°
C5	C6	C7	H9	120.5°	120.0°
C5	C6	C7	C8	104.6°	100.0°
C5	C6	C7	C10	78.9°	80.1°
C6	C5	N1	C11	174.3°	179.7°
C5	C6	H10	H9	118.5°	120.0°
C6	C7	C8	C10	176.9°	179.9°
C6	C7	C8	N2	176.9°	179.9°
C6	C7	C10	N3	177.1°	179.9°
C6	C7	C10	CL	0.9°	0.1°
C7	C6	H10	H9	118.6°	120.0°
C6	C7	C8	H11	3.1°	0.0°
C7	C8	N2	H11	180.0°	179.9°
C7	C8	N2	C9	0.1°	0.1°
C8	C7	C10	N3	0.3°	0.0°
C8	C7	C10	CL	177.7°	180.0°
C8	C7	C6	H10	134.9°	20.0°
C8	C7	C6	H9	15.8°	140.0°
C8	N2	C9	N3	0.2°	0.1°
N2	C8	C7	C10	0.1°	0.0°
C8	N2	C9	H12	179.9°	180.0°
N2	C9	N3	H12	180.0°	179.9°
N2	C9	N3	C10	0.5°	0.1°
C9	N2	C8	H11	179.9°	180.0°
C9	N3	C10	C7	0.5°	0.0°
C9	N3	C10	CL	177.5°	180.0°
N3	C10	C7	CL	178.0°	180.0°
C10	N3	C9	H12	179.6°	180.0°
C10	C7	C6	H10	41.6°	159.9°
C10	C7	C6	H9	160.7°	39.9°
C10	C7	C8	H11	180.0°	180.0°
N1	C11	C1	H14	120.0°	119.7°
N1	C11	C1	H13	120.0°	119.8°
C11	N1	C4	H8	177.3°	65.9°
C11	N1	C4	H7	63.2°	173.8°
N1	C11	H14	H13	119.8°	120.2°
N1	C11	C1	H	61.0°	65.1°
C11	C1	C2	H4	175.9°	58.5°
C11	C1	C2	H3	64.5°	178.5°
C1	C11	H14	H13	119.9°	120.7°
H8	C4	C3	H6	53.2°	54.8°
H8	C4	C3	H5	66.4°	174.8°
H7	C4	C3	H6	172.8°	65.5°
H7	C4	C3	H5	53.1°	54.5°
H6	C3	C2	H4	54.2°	61.3°
H6	C3	C2	H3	173.7°	58.7°
H5	C3	C2	H4	65.4°	178.6°
H5	C3	C2	H3	54.1°	61.4°
H4	C2	C1	H	58.3°	178.6°
H3	C2	C1	H	177.9°	61.4°
H14	C11	C1	H	59.1°	54.6°
H13	C11	C1	H	179.0°	175.1°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I6Z