A1BXM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
C2	C3	doub	1.39Å	1.42Å	Aromatic
C3	C4	sing	1.37Å	1.37Å	Aromatic
C4	C5	doub	1.41Å	1.43Å	Aromatic
C5	C6	sing	1.40Å	1.42Å	Aromatic
C6	C7	doub	1.36Å	1.36Å	Aromatic
C7	C8	sing	1.39Å	1.40Å	Aromatic
C8	C9	doub	1.38Å	1.37Å	Aromatic
C9	C10	sing	1.41Å	1.43Å	Aromatic
C10	N1	doub	1.33Å	1.36Å	Aromatic
C9	N2	sing	1.40Å	1.40Å
N2	C11	sing	1.35Å	1.35Å
C11	O1	doub	1.21Å	1.23Å
C11	C12	sing	1.51Å	1.52Å
C12	C13	sing	1.53Å	1.53Å
C13	C14	sing	1.53Å	1.52Å
C14	N3	sing	1.47Å	1.47Å
N3	C15	sing	1.47Å	1.47Å
C15	C16	sing	1.53Å	1.52Å
C4	C17	sing	1.51Å	1.51Å
C17	O2	sing	1.43Å	1.42Å
C2	N1	sing	1.31Å	1.32Å	Aromatic
C12	C16	sing	1.53Å	1.53Å
C5	C10	sing	1.42Å	1.42Å	Aromatic
N3	H14	sing	1.01Å	1.00Å
C6	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C15	H16	sing	1.09Å	1.10Å
C17	H20	sing	1.09Å	1.10Å
C17	H19	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
N2	H8	sing	0.97Å	1.00Å
C12	H9	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
C16	H17	sing	1.09Å	1.10Å
O2	H21	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	120.7°	119.1°
C1	C2	N1	116.8°	119.1°
C2	C1	H3	109.5°	109.5°
C2	C1	H1	109.4°	109.5°
C2	C1	H2	109.4°	109.5°
C2	C3	C4	120.1°	119.9°
C3	C2	N1	122.5°	121.7°
C2	C3	H4	120.0°	120.0°
C3	C4	C5	118.2°	118.2°
C3	C4	C17	123.4°	120.9°
C4	C3	H4	120.0°	120.1°
C4	C5	C6	122.9°	121.3°
C5	C4	C17	118.4°	120.9°
C4	C5	C10	118.1°	119.0°
C5	C6	C7	120.7°	119.9°
C6	C5	C10	119.0°	119.8°
C5	C6	H5	119.6°	120.1°
C6	C7	C8	120.7°	121.0°
C7	C6	H5	119.7°	120.0°
C6	C7	H6	119.6°	119.5°
C7	C8	C9	120.7°	120.8°
C8	C7	H6	119.7°	119.5°
C7	C8	H7	119.7°	119.6°
C8	C9	C10	120.1°	119.5°
C8	C9	N2	123.3°	120.3°
C9	C8	H7	119.6°	119.6°
C9	C10	N1	119.0°	121.1°
C10	C9	N2	116.6°	120.2°
C9	C10	C5	118.9°	119.0°
C10	N1	C2	119.0°	121.4°
N1	C10	C5	122.1°	119.9°
C9	N2	C11	123.7°	120.0°
C9	N2	H8	118.1°	120.0°
N2	C11	O1	122.8°	120.0°
N2	C11	C12	115.0°	120.0°
C11	N2	H8	118.2°	120.0°
O1	C11	C12	122.2°	120.0°
C11	C12	C13	110.2°	109.5°
C11	C12	C16	110.0°	109.6°
C11	C12	H9	108.6°	109.5°
C12	C13	C14	111.9°	109.3°
C13	C12	C16	111.0°	109.1°
C12	C13	H10	108.9°	109.5°
C12	C13	H11	108.9°	109.6°
C13	C12	H9	108.5°	109.5°
C13	C14	N3	109.9°	109.5°
C14	C13	H10	108.9°	109.5°
C14	C13	H11	108.9°	109.4°
C13	C14	H13	109.3°	109.5°
C13	C14	H12	109.4°	109.5°
C14	N3	C15	110.7°	111.2°
C14	N3	H14	109.1°	111.0°
N3	C14	H13	109.4°	109.5°
N3	C14	H12	109.4°	109.5°
N3	C15	C16	110.3°	109.5°
C15	N3	H14	109.2°	111.0°
N3	C15	H15	109.3°	109.4°
N3	C15	H16	109.3°	109.4°
C15	C16	C12	112.2°	109.3°
C16	C15	H15	109.3°	109.5°
C16	C15	H16	109.3°	109.5°
C15	C16	H18	108.8°	109.6°
C15	C16	H17	108.8°	109.5°
C4	C17	O2	114.3°	109.5°
C4	C17	H20	108.3°	109.5°
C4	C17	H19	108.2°	109.5°
O2	C17	H20	108.3°	109.5°
O2	C17	H19	108.3°	109.5°
C17	O2	H21	109.5°	114.0°
C16	C12	H9	108.4°	109.6°
C12	C16	H18	108.8°	109.5°
C12	C16	H17	108.8°	109.5°
H10	C13	H11	109.5°	109.5°
H15	C15	H16	109.5°	109.5°
H20	C17	H19	109.5°	109.5°
H3	C1	H1	109.5°	109.5°
H3	C1	H2	109.4°	109.4°
H1	C1	H2	109.5°	109.5°
H13	C14	H12	109.5°	109.5°
H18	C16	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	N1	179.9°	180.0°
C1	C2	C3	C4	179.6°	180.0°
C1	C2	N1	C10	179.2°	180.0°
C2	C1	H3	H1	120.0°	120.0°
C2	C1	H3	H2	120.0°	120.0°
C2	C1	H1	H2	120.0°	120.0°
C1	C2	C3	H4	0.4°	0.0°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	N1	C10	0.8°	0.0°
C2	C3	C4	C17	180.0°	180.0°
C3	C2	C1	H3	180.0°	90.0°
C3	C2	C1	H1	59.9°	150.0°
C3	C2	C1	H2	60.1°	30.0°
C3	C4	C5	C17	179.9°	180.0°
C3	C4	C5	C6	179.9°	180.0°
C3	C4	C17	O2	3.6°	0.0°
C4	C3	C2	N1	0.3°	0.0°
C3	C4	C5	C10	0.1°	0.0°
C3	C4	C17	H20	124.4°	120.0°
C3	C4	C17	H19	117.1°	120.0°
C4	C5	C6	C10	180.0°	180.0°
C4	C5	C6	C7	179.9°	180.0°
C4	C5	C10	C9	179.1°	180.0°
C4	C5	C10	N1	0.4°	0.0°
C5	C4	C17	O2	176.2°	180.0°
C4	C5	C6	H5	0.1°	0.0°
C5	C4	C17	H20	55.5°	60.0°
C5	C4	C17	H19	63.0°	60.0°
C5	C4	C3	H4	179.9°	179.9°
C5	C6	C7	H5	180.0°	180.0°
C5	C6	C7	C8	0.5°	0.1°
C6	C5	C10	C9	0.9°	0.0°
C6	C5	C10	N1	179.6°	180.0°
C6	C5	C4	C17	0.0°	0.1°
C5	C6	C7	H6	179.5°	180.0°
C6	C7	C8	H6	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.1°
C7	C6	C5	C10	0.1°	0.0°
C6	C7	C8	H7	179.9°	180.0°
C7	C8	C9	H7	180.0°	180.0°
C7	C8	C9	C10	1.2°	0.0°
C7	C8	C9	N2	179.2°	180.0°
C8	C7	C6	H5	179.5°	180.0°
C8	C9	C10	N2	178.2°	180.0°
C8	C9	C10	N1	179.7°	180.0°
C8	C9	N2	C11	69.3°	24.9°
C8	C9	C10	C5	1.5°	0.0°
C9	C8	C7	H6	179.9°	180.0°
C8	C9	N2	H8	110.8°	155.1°
C9	C10	N1	C5	178.7°	180.0°
C10	C9	N2	C11	108.8°	155.2°
C9	C10	N1	C2	179.5°	180.0°
C10	C9	C8	H7	178.9°	180.0°
C10	C9	N2	H8	71.2°	24.8°
N1	C10	C9	N2	1.5°	0.0°
C9	N2	C11	H8	180.0°	180.0°
C9	N2	C11	O1	6.6°	5.5°
C9	N2	C11	C12	171.9°	174.5°
N2	C9	C10	C5	179.7°	180.0°
N2	C9	C8	H7	0.8°	0.0°
N2	C11	O1	C12	178.4°	180.0°
N2	C11	C12	C13	136.4°	180.0°
N2	C11	C12	C16	100.9°	60.3°
N2	C11	C12	H9	17.7°	59.9°
O1	C11	C12	C13	45.1°	0.0°
O1	C11	C12	C16	77.6°	119.7°
O1	C11	N2	H8	173.4°	174.5°
O1	C11	C12	H9	163.8°	120.1°
C11	C12	C13	C16	122.2°	119.9°
C11	C12	C13	H9	118.8°	120.1°
C11	C12	C13	C14	171.0°	177.6°
C11	C12	C16	C15	170.5°	177.6°
C11	C12	C16	H9	118.7°	120.2°
C11	C12	C13	H10	50.7°	57.6°
C11	C12	C13	H11	68.6°	62.5°
C12	C11	N2	H8	8.1°	5.5°
C11	C12	C16	H18	50.1°	57.6°
C11	C12	C16	H17	69.1°	62.5°
C12	C13	C14	H10	120.3°	120.0°
C12	C13	C14	H11	120.4°	120.0°
C12	C13	C14	N3	56.2°	59.2°
C13	C12	C16	C15	48.2°	57.7°
C13	C12	C16	H9	119.0°	119.9°
C12	C13	H10	H11	118.9°	120.1°
C12	C13	C14	H13	176.2°	60.8°
C12	C13	C14	H12	63.9°	179.2°
C13	C12	C16	H18	72.2°	62.3°
C13	C12	C16	H17	168.6°	177.6°
C13	C14	N3	H13	120.0°	120.0°
C13	C14	N3	H12	120.1°	120.0°
C13	C14	N3	C15	63.1°	61.8°
C14	C13	C12	C16	48.9°	57.6°
C13	C14	N3	H14	57.2°	62.4°
C14	C13	H10	H11	118.9°	120.0°
C14	C13	C12	H9	70.2°	62.3°
C13	C14	H13	H12	119.8°	120.0°
C14	N3	C15	H14	120.2°	124.1°
C14	N3	C15	C16	62.4°	61.8°
N3	C14	C13	H10	64.2°	60.8°
N3	C14	C13	H11	176.6°	179.2°
C14	N3	C15	H15	177.5°	178.2°
C14	N3	C15	H16	57.8°	58.3°
N3	C14	H13	H12	119.8°	120.0°
N3	C15	C16	H15	120.1°	120.0°
N3	C15	C16	H16	120.1°	120.0°
N3	C15	C16	C12	54.8°	59.2°
N3	C15	H15	H16	119.7°	119.9°
C15	N3	C14	H13	176.9°	58.3°
C15	N3	C14	H12	57.0°	178.2°
N3	C15	C16	H18	65.6°	60.8°
N3	C15	C16	H17	175.2°	179.1°
C15	C16	C12	H18	120.4°	120.0°
C15	C16	C12	H17	120.4°	119.9°
C16	C15	N3	H14	57.8°	62.4°
C16	C15	H15	H16	119.6°	120.1°
C15	C16	C12	H9	70.8°	62.2°
C15	C16	H18	H17	118.7°	120.1°
C4	C17	O2	H20	120.7°	120.0°
C4	C17	O2	H19	120.7°	120.0°
C17	C4	C5	C10	180.0°	180.0°
C4	C17	H20	H19	117.8°	120.0°
C17	C4	C3	H4	0.0°	0.0°
C4	C17	O2	H21	180.0°	180.0°
O2	C17	H20	H19	117.8°	120.0°
C2	N1	C10	C5	0.8°	0.0°
N1	C2	C1	H3	0.0°	90.1°
N1	C2	C1	H1	120.0°	29.9°
N1	C2	C1	H2	120.0°	150.0°
N1	C2	C3	H4	179.7°	179.9°
C16	C12	C13	H10	71.5°	62.3°
C16	C12	C13	H11	169.2°	177.6°
C12	C16	C15	H15	174.9°	179.2°
C12	C16	C15	H16	65.3°	60.8°
C12	C16	H18	H17	118.7°	120.1°
C10	C5	C6	H5	179.9°	180.0°
H14	N3	C15	H15	62.3°	57.6°
H14	N3	C15	H16	178.0°	177.6°
H14	N3	C14	H13	62.9°	177.6°
H14	N3	C14	H12	177.2°	57.6°
H5	C6	C7	H6	0.5°	0.0°
H6	C7	C8	H7	0.1°	0.0°
H10	C13	C12	H9	169.5°	177.7°
H10	C13	C14	H13	55.9°	179.2°
H10	C13	C14	H12	175.8°	59.2°
H11	C13	C12	H9	50.2°	57.6°
H11	C13	C14	H13	63.4°	59.2°
H11	C13	C14	H12	56.5°	60.8°
H15	C15	C16	H18	54.5°	59.2°
H15	C15	C16	H17	64.7°	60.9°
H16	C15	C16	H18	174.3°	179.2°
H16	C15	C16	H17	55.1°	59.1°
H20	C17	O2	H21	59.3°	60.0°
H19	C17	O2	H21	59.3°	60.0°
H3	C1	H1	H2	120.0°	120.0°
H9	C12	C16	H18	168.8°	177.7°
H9	C12	C16	H17	49.6°	57.7°

Release date:	2025-03-05
Definition date:	2025-02-20
Last modified:	2025-02-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I1T