A1B5J

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	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C10	N2	sing	1.32Å	1.35Å	Aromatic
N2	C11	doub	1.32Å	1.31Å	Aromatic
C7	C11	sing	1.38Å	1.42Å	Aromatic
C11	CL	sing	1.74Å	1.74Å
C12	N1	sing	1.47Å	1.47Å
C1	C12	sing	1.54Å	1.54Å
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
C10	H13	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
C12	H15	sing	1.09Å	1.10Å
C12	H14	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	122.8°	119.9°
N	C	C1	116.0°	120.1°
C	N	H2	120.0°	119.9°
C	N	H1	120.0°	120.0°
O	C	C1	121.1°	120.0°
C	C1	C2	111.6°	109.5°
C	C1	C12	112.4°	109.4°
C	C1	H	108.0°	109.5°
C1	C2	C3	111.0°	109.5°
C2	C1	C12	108.9°	109.3°
C1	C2	H4	109.1°	109.4°
C1	C2	H3	109.1°	109.5°
C2	C1	H	107.9°	109.5°
C2	C3	C4	110.8°	109.4°
C2	C3	H6	109.1°	109.5°
C2	C3	H5	109.1°	109.5°
C3	C2	H4	109.1°	109.4°
C3	C2	H3	109.1°	109.5°
C3	C4	N1	110.5°	108.8°
C3	C4	H8	109.2°	109.5°
C3	C4	H7	109.2°	109.7°
C4	C3	H6	109.1°	109.5°
C4	C3	H5	109.1°	109.5°
C4	N1	C5	125.4°	120.6°
C4	N1	C12	113.9°	118.8°
N1	C4	H8	109.2°	109.6°
N1	C4	H7	109.2°	109.6°
N1	C5	O1	122.0°	120.0°
N1	C5	C6	116.7°	120.0°
C5	N1	C12	120.7°	120.6°
O1	C5	C6	121.3°	120.0°
C5	C6	C7	112.4°	109.5°
C5	C6	H10	108.7°	109.4°
C5	C6	H9	108.8°	109.5°
C6	C7	C8	120.7°	120.5°
C6	C7	C11	123.5°	120.5°
C7	C6	H10	108.7°	109.5°
C7	C6	H9	108.7°	109.5°
C7	C8	C9	120.0°	118.5°
C8	C7	C11	115.6°	119.1°
C7	C8	H11	120.0°	120.7°
C8	C9	C10	118.5°	119.2°
C9	C8	H11	120.0°	120.8°
C8	C9	H12	120.8°	120.4°
C9	C10	N2	123.7°	120.8°
C9	C10	H13	118.2°	119.6°
C10	C9	H12	120.8°	120.4°
C10	N2	C11	116.3°	121.7°
N2	C10	H13	118.2°	119.7°
N2	C11	C7	125.9°	120.8°
N2	C11	CL	116.4°	119.6°
C7	C11	CL	117.7°	119.6°
N1	C12	C1	109.9°	108.6°
N1	C12	H15	109.4°	109.6°
N1	C12	H14	109.4°	109.6°
C1	C12	H15	109.3°	109.7°
C1	C12	H14	109.4°	109.9°
C12	C1	H	107.8°	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°
H15	C12	H14	109.5°	109.5°
H2	N	H1	120.0°	120.1°

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	112.9°	180.0°
N	C	C1	C12	124.4°	60.2°
N	C	C1	H	5.5°	59.9°
C	N	H2	H1	180.0°	179.9°
O	C	C1	C2	70.1°	0.1°
O	C	C1	C12	52.6°	119.7°
O	C	C1	H	171.5°	120.1°
O	C	N	H2	0.0°	180.0°
O	C	N	H1	180.0°	0.1°
C	C1	C2	C12	124.7°	119.9°
C	C1	C2	H	118.5°	120.1°
C	C1	C2	C3	179.3°	178.7°
C	C1	C12	N1	178.1°	174.7°
C	C1	C12	H	119.0°	120.1°
C	C1	C2	H4	59.1°	61.3°
C	C1	C2	H3	60.5°	58.6°
C	C1	C12	H15	58.0°	65.5°
C	C1	C12	H14	61.9°	54.9°
C1	C	N	H2	176.9°	0.1°
C1	C	N	H1	3.1°	180.0°
C1	C2	C3	H4	120.2°	120.0°
C1	C2	C3	H3	120.2°	120.1°
C1	C2	C3	C4	54.4°	61.3°
C2	C1	C12	N1	57.7°	54.8°
C2	C1	C12	H	116.8°	120.0°
C1	C2	C3	H6	65.8°	178.7°
C1	C2	C3	H5	174.6°	58.6°
C1	C2	H4	H3	119.3°	120.0°
C2	C1	C12	H15	177.8°	174.5°
C2	C1	C12	H14	62.4°	65.0°
C2	C3	C4	H6	120.2°	120.0°
C2	C3	C4	H5	120.2°	120.0°
C2	C3	C4	N1	53.3°	54.6°
C3	C2	C1	C12	56.0°	61.5°
C2	C3	C4	H8	173.5°	65.1°
C2	C3	C4	H7	66.8°	174.5°
C2	C3	H6	H5	119.4°	120.1°
C3	C2	H4	H3	119.3°	120.0°
C3	C2	C1	H	60.7°	58.6°
C3	C4	N1	H8	120.1°	119.7°
C3	C4	N1	H7	120.2°	120.0°
C3	C4	N1	C5	120.8°	126.4°
C3	C4	N1	C12	57.5°	53.8°
C3	C4	H8	H7	119.5°	120.5°
C4	C3	H6	H5	119.4°	120.0°
C4	C3	C2	H4	174.6°	58.7°
C4	C3	C2	H3	65.8°	178.6°
C4	N1	C5	C12	178.1°	179.8°
C4	N1	C5	O1	174.5°	180.0°
C4	N1	C5	C6	6.5°	0.1°
C4	N1	C12	C1	59.9°	53.9°
N1	C4	H8	H7	119.5°	120.3°
N1	C4	C3	H6	66.9°	174.6°
N1	C4	C3	H5	173.5°	65.4°
C4	N1	C12	H15	179.9°	173.7°
C4	N1	C12	H14	60.2°	66.2°
N1	C5	O1	C6	179.0°	180.0°
N1	C5	C6	C7	175.6°	180.0°
C5	N1	C12	C1	118.4°	126.4°
C5	N1	C4	H8	0.6°	113.9°
C5	N1	C4	H7	119.1°	6.4°
N1	C5	C6	H10	64.0°	60.0°
N1	C5	C6	H9	55.2°	60.0°
C5	N1	C12	H15	1.6°	6.6°
C5	N1	C12	H14	121.5°	113.6°
O1	C5	C6	C7	5.4°	0.0°
O1	C5	N1	C12	7.4°	0.2°
O1	C5	C6	H10	115.1°	120.0°
O1	C5	C6	H9	125.8°	120.0°
C5	C6	C7	H10	120.4°	120.0°
C5	C6	C7	H9	120.5°	120.1°
C5	C6	C7	C8	101.3°	100.0°
C5	C6	C7	C11	84.1°	80.3°
C6	C5	N1	C12	171.6°	179.7°
C5	C6	H10	H9	118.7°	120.0°
C6	C7	C8	C11	175.0°	179.8°
C6	C7	C8	C9	174.6°	180.0°
C6	C7	C11	N2	175.5°	180.0°
C6	C7	C11	CL	1.4°	0.0°
C7	C6	H10	H9	118.7°	120.0°
C6	C7	C8	H11	5.4°	0.0°
C7	C8	C9	H11	180.0°	180.0°
C7	C8	C9	C10	1.0°	0.0°
C8	C7	C11	N2	0.7°	0.3°
C8	C7	C11	CL	176.3°	179.8°
C8	C7	C6	H10	138.3°	20.0°
C8	C7	C6	H9	19.2°	140.0°
C7	C8	C9	H12	179.0°	180.0°
C8	C9	C10	H12	180.0°	180.0°
C8	C9	C10	N2	0.5°	0.2°
C9	C8	C7	C11	0.4°	0.2°
C8	C9	C10	H13	179.5°	180.0°
C9	C10	N2	H13	180.0°	179.8°
C9	C10	N2	C11	0.5°	0.2°
C10	C9	C8	H11	179.1°	180.0°
C10	N2	C11	C7	1.1°	0.1°
C10	N2	C11	CL	175.8°	180.0°
N2	C10	C9	H12	179.5°	179.8°
N2	C11	C7	CL	176.9°	180.0°
C11	N2	C10	H13	179.5°	180.0°
C11	C7	C6	H10	36.3°	159.8°
C11	C7	C6	H9	155.5°	39.8°
C11	C7	C8	H11	179.6°	179.8°
N1	C12	C1	H15	120.1°	119.7°
N1	C12	C1	H14	120.1°	119.8°
C12	N1	C4	H8	177.6°	65.9°
C12	N1	C4	H7	62.7°	173.8°
N1	C12	H15	H14	119.8°	120.2°
N1	C12	C1	H	59.1°	65.1°
C12	C1	C2	H4	176.2°	58.5°
C12	C1	C2	H3	64.2°	178.5°
C1	C12	H15	H14	119.8°	120.7°
H8	C4	C3	H6	53.2°	54.9°
H8	C4	C3	H5	66.4°	174.9°
H7	C4	C3	H6	173.0°	65.5°
H7	C4	C3	H5	53.4°	54.5°
H11	C8	C9	H12	0.9°	0.0°
H13	C10	C9	H12	0.5°	0.0°
H6	C3	C2	H4	54.4°	61.3°
H6	C3	C2	H3	174.0°	58.6°
H5	C3	C2	H4	65.2°	178.6°
H5	C3	C2	H3	54.4°	61.4°
H4	C2	C1	H	59.5°	178.6°
H3	C2	C1	H	179.1°	61.5°
H15	C12	C1	H	61.0°	54.6°
H14	C12	C1	H	179.1°	175.0°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I6Y