A1B5R

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	1.54Å
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	1.39Å	1.38Å	Aromatic
C8	C9	sing	1.39Å	1.38Å	Aromatic
C9	N2	doub	1.32Å	1.34Å	Aromatic
N2	C10	sing	1.32Å	1.32Å	Aromatic
C10	CL	sing	1.74Å	1.73Å
N3	C10	doub	1.32Å	1.32Å	Aromatic
C7	N3	sing	1.32Å	1.34Å	Aromatic
C11	N1	sing	1.47Å	1.47Å
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	122.7°	120.0°
N	C	C1	116.1°	120.0°
C	N	H2	120.0°	120.0°
C	N	H1	120.0°	120.0°
O	C	C1	121.1°	120.0°
C	C1	C2	111.8°	109.5°
C	C1	C11	110.5°	109.5°
C	C1	H	108.7°	109.5°
C1	C2	C3	111.2°	109.6°
C2	C1	C11	109.0°	109.2°
C1	C2	H4	109.0°	109.5°
C1	C2	H3	109.0°	109.4°
C2	C1	H	108.3°	109.5°
C2	C3	C4	110.8°	109.3°
C2	C3	H6	109.1°	109.5°
C2	C3	H5	109.1°	109.5°
C3	C2	H4	109.0°	109.5°
C3	C2	H3	109.1°	109.5°
C3	C4	N1	110.4°	108.8°
C3	C4	H8	109.2°	109.6°
C3	C4	H7	109.2°	109.7°
C4	C3	H6	109.1°	109.5°
C4	C3	H5	109.1°	109.5°
C4	N1	C5	124.9°	120.6°
C4	N1	C11	115.1°	118.8°
N1	C4	H8	109.2°	109.6°
N1	C4	H7	109.2°	109.6°
N1	C5	O1	122.2°	119.9°
N1	C5	C6	116.6°	120.0°
C5	N1	C11	119.4°	120.7°
O1	C5	C6	121.2°	120.0°
C5	C6	C7	111.5°	109.4°
C5	C6	H10	109.0°	109.5°
C5	C6	H9	109.0°	109.5°
C6	C7	C8	122.2°	120.4°
C6	C7	N3	115.3°	120.4°
C7	C6	H10	109.0°	109.5°
C7	C6	H9	109.0°	109.5°
C7	C8	C9	116.1°	118.4°
C8	C7	N3	122.4°	119.1°
C7	C8	H11	122.0°	120.8°
C8	C9	N2	123.5°	119.1°
C9	C8	H11	121.9°	120.8°
C8	C9	H12	118.2°	120.5°
C9	N2	C10	113.4°	120.8°
N2	C9	H12	118.2°	120.4°
N2	C10	CL	115.2°	119.1°
N2	C10	N3	130.1°	121.7°
CL	C10	N3	114.6°	119.2°
C10	N3	C7	114.4°	120.8°
N1	C11	C1	109.2°	108.6°
N1	C11	H14	109.5°	109.6°
N1	C11	H13	109.5°	109.6°
C1	C11	H14	109.5°	109.6°
C1	C11	H13	109.5°	109.8°
C11	C1	H	108.5°	109.6°
H8	C4	H7	109.5°	109.6°
H10	C6	H9	109.5°	109.5°
H6	C3	H5	109.5°	109.5°
H4	C2	H3	109.5°	109.4°
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	178.9°	180.0°
N	C	C1	C2	108.2°	180.0°
N	C	C1	C11	130.2°	60.3°
N	C	C1	H	11.3°	59.9°
C	N	H2	H1	180.0°	180.0°
O	C	C1	C2	72.8°	0.0°
O	C	C1	C11	48.8°	119.7°
O	C	C1	H	167.7°	120.0°
O	C	N	H2	0.0°	180.0°
O	C	N	H1	180.0°	0.0°
C	C1	C2	C11	122.5°	119.9°
C	C1	C2	H	119.7°	120.1°
C	C1	C2	C3	178.9°	178.7°
C	C1	C11	N1	179.4°	174.7°
C	C1	C11	H	119.0°	120.2°
C	C1	C2	H4	60.9°	61.3°
C	C1	C2	H3	58.6°	58.6°
C	C1	C11	H14	59.5°	65.5°
C	C1	C11	H13	60.6°	54.9°
C1	C	N	H2	179.0°	0.0°
C1	C	N	H1	1.0°	180.0°
C1	C2	C3	H4	120.2°	120.0°
C1	C2	C3	H3	120.2°	120.0°
C1	C2	C3	C4	54.1°	61.3°
C2	C1	C11	N1	57.3°	54.8°
C2	C1	C11	H	117.8°	119.9°
C1	C2	C3	H6	66.1°	178.7°
C1	C2	C3	H5	174.3°	58.6°
C1	C2	H4	H3	119.2°	119.9°
C2	C1	C11	H14	177.3°	174.5°
C2	C1	C11	H13	62.6°	65.0°
C2	C3	C4	H6	120.2°	120.0°
C2	C3	C4	H5	120.2°	120.0°
C2	C3	C4	N1	52.3°	54.6°
C3	C2	C1	C11	56.4°	61.4°
C2	C3	C4	H8	172.4°	65.1°
C2	C3	C4	H7	67.9°	174.5°
C2	C3	H6	H5	119.4°	120.1°
C3	C2	H4	H3	119.3°	120.0°
C3	C2	C1	H	61.4°	58.6°
C3	C4	N1	H8	120.1°	119.8°
C3	C4	N1	H7	120.1°	119.9°
C3	C4	N1	C5	114.1°	126.4°
C3	C4	N1	C11	56.9°	53.9°
C3	C4	H8	H7	119.5°	120.4°
C4	C3	H6	H5	119.4°	120.0°
C4	C3	C2	H4	174.4°	58.7°
C4	C3	C2	H3	66.1°	178.6°
C4	N1	C5	C11	170.6°	179.7°
C4	N1	C5	O1	176.4°	180.0°
C4	N1	C5	C6	1.7°	0.0°
C4	N1	C11	C1	59.6°	53.9°
N1	C4	H8	H7	119.6°	120.3°
N1	C4	C3	H6	67.9°	174.6°
N1	C4	C3	H5	172.5°	65.4°
C4	N1	C11	H14	179.5°	173.7°
C4	N1	C11	H13	60.4°	66.1°
N1	C5	O1	C6	178.0°	180.0°
N1	C5	C6	C7	156.5°	180.0°
C5	N1	C11	C1	112.0°	126.4°
C5	N1	C4	H8	6.0°	113.8°
C5	N1	C4	H7	125.7°	6.5°
N1	C5	C6	H10	36.2°	60.1°
N1	C5	C6	H9	83.2°	59.9°
C5	N1	C11	H14	8.0°	6.6°
C5	N1	C11	H13	128.1°	113.6°
O1	C5	C6	C7	21.6°	0.0°
O1	C5	N1	C11	5.7°	0.3°
O1	C5	C6	H10	141.9°	120.0°
O1	C5	C6	H9	98.7°	120.0°
C5	C6	C7	H10	120.3°	119.9°
C5	C6	C7	H9	120.3°	120.0°
C5	C6	C7	C8	111.1°	125.0°
C5	C6	C7	N3	66.5°	55.1°
C6	C5	N1	C11	172.3°	179.7°
C5	C6	H10	H9	119.1°	120.0°
C6	C7	C8	N3	177.4°	179.9°
C6	C7	C8	C9	175.1°	180.0°
C6	C7	N3	C10	175.9°	180.0°
C7	C6	H10	H9	119.1°	120.0°
C6	C7	C8	H11	4.9°	0.1°
C7	C8	C9	H11	180.0°	179.9°
C7	C8	C9	N2	0.9°	0.1°
C8	C7	N3	C10	1.6°	0.1°
C8	C7	C6	H10	128.6°	5.1°
C8	C7	C6	H9	9.2°	114.9°
C7	C8	C9	H12	179.1°	180.0°
C8	C9	N2	H12	180.0°	179.9°
C8	C9	N2	C10	0.8°	0.0°
C9	C8	C7	N3	2.2°	0.1°
C9	N2	C10	CL	177.0°	180.0°
C9	N2	C10	N3	1.6°	0.0°
N2	C9	C8	H11	179.1°	180.0°
N2	C10	CL	N3	178.8°	180.0°
N2	C10	N3	C7	0.4°	0.1°
C10	N2	C9	H12	179.2°	180.0°
CL	C10	N3	C7	178.2°	179.9°
N3	C7	C6	H10	53.8°	175.0°
N3	C7	C6	H9	173.2°	64.9°
N3	C7	C8	H11	177.8°	180.0°
N1	C11	C1	H14	120.0°	119.7°
N1	C11	C1	H13	120.0°	119.8°
C11	N1	C4	H8	177.0°	65.9°
C11	N1	C4	H7	63.3°	173.8°
N1	C11	H14	H13	120.1°	120.3°
N1	C11	C1	H	60.4°	65.1°
C11	C1	C2	H4	176.7°	58.6°
C11	C1	C2	H3	63.8°	178.5°
C1	C11	H14	H13	120.1°	120.6°
H8	C4	C3	H6	52.2°	54.8°
H8	C4	C3	H5	67.4°	174.9°
H7	C4	C3	H6	171.9°	65.5°
H7	C4	C3	H5	52.3°	54.5°
H11	C8	C9	H12	0.9°	0.1°
H6	C3	C2	H4	54.2°	61.3°
H6	C3	C2	H3	173.7°	58.7°
H5	C3	C2	H4	65.4°	178.7°
H5	C3	C2	H3	54.1°	61.4°
H4	C2	C1	H	58.8°	178.6°
H3	C2	C1	H	178.3°	61.5°
H14	C11	C1	H	59.5°	54.6°
H13	C11	C1	H	179.6°	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:	7I7E