A1B2J

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	1.53Å
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	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.39Å	1.38Å	Aromatic
C9	C10	sing	1.39Å	1.40Å	Aromatic
C10	C11	doub	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C7	C12	doub	1.38Å	1.39Å	Aromatic
C12	CL	sing	1.74Å	1.74Å
O2	C10	sing	1.36Å	1.37Å
C13	O2	sing	1.43Å	1.45Å
C14	C13	sing	1.54Å	1.52Å
O3	C14	sing	1.43Å	1.44Å
C9	O3	sing	1.36Å	1.37Å
C15	N1	sing	1.47Å	1.47Å
C1	C15	sing	1.53Å	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
C13	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C15	H18	sing	1.09Å	1.10Å
C15	H17	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C14	H15	sing	1.09Å	1.10Å
C14	H16	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	122.8°	120.0°
N	C	C1	116.0°	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	112.2°	109.5°
C	C1	C15	110.0°	109.7°
C	C1	H	108.6°	109.6°
C1	C2	C3	110.3°	109.7°
C2	C1	C15	109.3°	109.3°
C1	C2	H4	109.3°	109.2°
C1	C2	H3	109.2°	109.5°
C2	C1	H	108.3°	109.5°
C2	C3	C4	110.9°	109.3°
C2	C3	H6	109.1°	109.5°
C2	C3	H5	109.1°	109.5°
C3	C2	H4	109.3°	109.5°
C3	C2	H3	109.3°	109.5°
C3	C4	N1	111.7°	108.8°
C3	C4	H8	108.9°	109.6°
C3	C4	H7	108.9°	109.7°
C4	C3	H6	109.1°	109.5°
C4	C3	H5	109.1°	109.5°
C4	N1	C5	124.9°	120.7°
C4	N1	C15	115.0°	118.7°
N1	C4	H8	108.9°	109.6°
N1	C4	H7	108.9°	109.6°
N1	C5	O1	122.0°	120.0°
N1	C5	C6	116.5°	120.0°
C5	N1	C15	120.1°	120.6°
O1	C5	C6	121.5°	120.0°
C5	C6	C7	112.4°	109.5°
C5	C6	H10	108.7°	109.5°
C5	C6	H9	108.7°	109.5°
C6	C7	C8	120.1°	120.0°
C6	C7	C12	122.5°	119.9°
C7	C6	H10	108.7°	109.4°
C7	C6	H9	108.7°	109.5°
C7	C8	C9	121.1°	120.1°
C8	C7	C12	117.4°	120.1°
C7	C8	H11	119.5°	120.0°
C8	C9	C10	120.0°	119.8°
C8	C9	O3	117.6°	119.3°
C9	C8	H11	119.5°	119.9°
C9	C10	C11	119.8°	119.8°
C9	C10	O2	122.3°	120.8°
C10	C9	O3	122.2°	120.8°
C10	C11	C12	119.2°	120.0°
C11	C10	O2	117.8°	119.4°
C10	C11	H12	120.4°	119.9°
C11	C12	C7	122.5°	120.1°
C11	C12	CL	117.5°	119.9°
C12	C11	H12	120.4°	120.0°
C7	C12	CL	119.8°	119.9°
C10	O2	C13	114.6°	116.7°
O2	C13	C14	113.4°	108.0°
O2	C13	H13	108.5°	109.7°
O2	C13	H14	108.5°	109.7°
C13	C14	O3	112.1°	108.1°
C14	C13	H13	108.5°	109.5°
C14	C13	H14	108.5°	110.1°
C13	C14	H15	108.8°	109.7°
C13	C14	H16	108.8°	109.8°
C14	O3	C9	114.7°	116.7°
O3	C14	H15	108.8°	110.0°
O3	C14	H16	108.8°	109.6°
N1	C15	C1	110.3°	108.7°
N1	C15	H18	109.3°	109.6°
N1	C15	H17	109.2°	109.6°
C1	C15	H18	109.2°	109.6°
C1	C15	H17	109.2°	109.7°
C15	C1	H	108.4°	109.3°
H8	C4	H7	109.4°	109.6°
H10	C6	H9	109.5°	109.5°
H13	C13	H14	109.5°	109.7°
H18	C15	H17	109.5°	109.6°
H15	C14	H16	109.5°	109.7°
H6	C3	H5	109.5°	109.5°
H4	C2	H3	109.5°	109.4°
H2	N	H1	120.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	176.7°	179.9°
N	C	C1	C2	112.6°	180.0°
N	C	C1	C15	125.5°	60.1°
N	C	C1	H	7.1°	59.9°
C	N	H2	H1	180.0°	180.0°
O	C	C1	C2	70.5°	0.1°
O	C	C1	C15	51.4°	120.0°
O	C	C1	H	169.8°	120.1°
O	C	N	H2	0.0°	180.0°
O	C	N	H1	180.0°	0.0°
C	C1	C2	C15	122.3°	120.2°
C	C1	C2	H	119.9°	120.2°
C	C1	C2	C3	179.8°	178.8°
C	C1	C15	N1	179.1°	174.6°
C	C1	C15	H	118.6°	120.1°
C	C1	C15	H18	59.0°	65.6°
C	C1	C15	H17	60.8°	54.7°
C	C1	C2	H4	59.7°	61.3°
C	C1	C2	H3	60.0°	58.5°
C1	C	N	H2	176.8°	0.0°
C1	C	N	H1	3.2°	179.9°
C1	C2	C3	H4	120.2°	119.8°
C1	C2	C3	H3	120.1°	120.2°
C1	C2	C3	C4	55.3°	61.1°
C2	C1	C15	N1	57.2°	54.5°
C2	C1	C15	H	117.8°	119.8°
C2	C1	C15	H18	177.4°	174.3°
C2	C1	C15	H17	62.9°	65.3°
C1	C2	C3	H6	65.0°	178.9°
C1	C2	C3	H5	175.4°	58.9°
C1	C2	H4	H3	119.6°	119.9°
C2	C3	C4	H6	120.2°	120.0°
C2	C3	C4	H5	120.2°	120.0°
C2	C3	C4	N1	51.8°	54.6°
C3	C2	C1	C15	57.9°	61.1°
C2	C3	C4	H8	172.2°	65.2°
C2	C3	C4	H7	68.6°	174.5°
C2	C3	H6	H5	119.3°	120.0°
C3	C2	H4	H3	119.6°	120.0°
C3	C2	C1	H	60.0°	58.6°
C3	C4	N1	H8	120.4°	119.8°
C3	C4	N1	H7	120.4°	119.9°
C3	C4	N1	C5	123.6°	126.4°
C3	C4	N1	C15	53.4°	53.9°
C3	C4	H8	H7	119.0°	120.4°
C4	C3	H6	H5	119.4°	120.1°
C4	C3	C2	H4	175.4°	58.6°
C4	C3	C2	H3	64.9°	178.6°
C4	N1	C5	C15	176.9°	179.7°
C4	N1	C5	O1	177.0°	180.0°
C4	N1	C5	C6	4.3°	0.1°
C4	N1	C15	C1	56.2°	53.9°
N1	C4	H8	H7	119.0°	120.3°
C4	N1	C15	H18	176.3°	173.7°
C4	N1	C15	H17	63.9°	66.0°
N1	C4	C3	H6	68.4°	174.6°
N1	C4	C3	H5	172.0°	65.3°
N1	C5	O1	C6	178.7°	179.9°
N1	C5	C6	C7	167.6°	179.9°
C5	N1	C15	C1	121.0°	126.4°
C5	N1	C4	H8	3.3°	113.8°
C5	N1	C4	H7	116.0°	6.5°
N1	C5	C6	H10	71.9°	60.0°
N1	C5	C6	H9	47.2°	60.0°
C5	N1	C15	H18	0.8°	6.7°
C5	N1	C15	H17	118.9°	113.7°
O1	C5	C6	C7	13.6°	0.0°
O1	C5	N1	C15	6.1°	0.4°
O1	C5	C6	H10	106.8°	120.0°
O1	C5	C6	H9	134.1°	120.0°
C5	C6	C7	H10	120.4°	120.0°
C5	C6	C7	H9	120.4°	120.0°
C5	C6	C7	C8	88.0°	100.0°
C5	C6	C7	C12	94.6°	80.3°
C6	C5	N1	C15	172.6°	179.7°
C5	C6	H10	H9	118.6°	120.0°
C6	C7	C8	C12	177.5°	179.8°
C6	C7	C8	C9	176.5°	180.0°
C6	C7	C12	C11	176.4°	180.0°
C6	C7	C12	CL	8.2°	0.0°
C7	C6	H10	H9	118.7°	120.0°
C6	C7	C8	H11	3.5°	0.1°
C7	C8	C9	H11	180.0°	179.9°
C7	C8	C9	C10	1.5°	0.0°
C8	C7	C12	C11	1.0°	0.2°
C8	C7	C12	CL	174.4°	179.8°
C7	C8	C9	O3	174.1°	179.7°
C8	C7	C6	H10	151.6°	20.0°
C8	C7	C6	H9	32.4°	140.0°
C8	C9	C10	O3	175.4°	179.8°
C8	C9	C10	C11	2.0°	0.2°
C9	C8	C7	C12	1.0°	0.2°
C8	C9	C10	O2	173.8°	179.7°
C8	C9	O3	C14	161.2°	162.9°
C9	C10	C11	O2	175.9°	179.5°
C9	C10	C11	C12	1.9°	0.3°
C9	C10	O2	C13	18.7°	17.6°
C10	C9	O3	C14	23.2°	17.3°
C10	C9	C8	H11	178.5°	179.9°
C9	C10	C11	H12	178.0°	179.9°
C10	C11	C12	H12	180.0°	179.7°
C10	C11	C12	C7	1.5°	0.1°
C10	C11	C12	CL	174.0°	179.9°
C11	C10	O2	C13	165.5°	162.8°
C11	C10	C9	O3	173.5°	180.0°
C11	C12	C7	CL	175.4°	180.0°
C12	C11	C10	O2	174.0°	179.8°
C12	C7	C6	H10	25.8°	159.7°
C12	C7	C6	H9	145.0°	39.8°
C12	C7	C8	H11	179.0°	179.7°
C7	C12	C11	H12	178.5°	179.7°
CL	C12	C11	H12	6.0°	0.3°
C10	O2	C13	C14	38.1°	46.6°
O2	C10	C9	O3	10.8°	0.5°
C10	O2	C13	H13	158.7°	165.9°
C10	O2	C13	H14	82.5°	73.5°
O2	C10	C11	H12	6.1°	0.6°
O2	C13	C14	H13	120.6°	119.5°
O2	C13	C14	H14	120.6°	119.8°
O2	C13	C14	O3	50.7°	60.0°
O2	C13	H13	H14	118.2°	120.6°
O2	C13	C14	H15	69.7°	59.9°
O2	C13	C14	H16	171.1°	179.5°
C13	C14	O3	H15	120.4°	119.7°
C13	C14	O3	H16	120.4°	119.6°
C13	C14	O3	C9	42.1°	46.3°
C14	C13	H13	H14	118.2°	120.9°
C13	C14	H15	H16	118.8°	120.6°
O3	C14	C13	H13	171.3°	179.5°
O3	C14	C13	H14	69.9°	59.9°
O3	C14	H15	H16	118.8°	120.6°
O3	C9	C8	H11	5.9°	0.3°
C9	O3	C14	H15	78.3°	73.4°
C9	O3	C14	H16	162.5°	165.9°
N1	C15	C1	H18	120.2°	119.8°
N1	C15	C1	H17	120.1°	119.9°
C15	N1	C4	H8	173.8°	65.9°
C15	N1	C4	H7	67.0°	173.8°
N1	C15	H18	H17	119.6°	120.4°
N1	C15	C1	H	60.6°	65.3°
C1	C15	H18	H17	119.6°	120.4°
C15	C1	C2	H4	178.0°	58.9°
C15	C1	C2	H3	62.3°	178.7°
H8	C4	C3	H6	51.9°	54.8°
H8	C4	C3	H5	67.7°	174.9°
H7	C4	C3	H6	171.2°	65.5°
H7	C4	C3	H5	51.6°	54.5°
H13	C13	C14	H15	50.9°	59.6°
H13	C13	C14	H16	68.3°	61.0°
H14	C13	C14	H15	169.8°	179.7°
H14	C13	C14	H16	50.6°	59.7°
H18	C15	C1	H	59.6°	54.5°
H17	C15	C1	H	179.3°	174.9°
H6	C3	C2	H4	55.2°	61.3°
H6	C3	C2	H3	174.9°	58.6°
H5	C3	C2	H4	64.4°	178.6°
H5	C3	C2	H3	55.3°	61.4°
H4	C2	C1	H	60.2°	178.5°
H3	C2	C1	H	179.9°	61.6°

Release date:	2025-04-02
Definition date:	2025-03-21
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I45