A1ER3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C3	sing	1.53Å	1.54Å
C10	C11	sing	1.53Å	1.54Å
C3	C1	sing	1.53Å	1.54Å
C4	C7	sing	1.53Å	1.54Å
C4	N1	sing	1.47Å	1.54Å
C11	C9	sing	1.53Å	1.55Å
C5	N1	sing	1.47Å	1.53Å
C5	C8	sing	1.53Å	1.53Å
C1	N1	sing	1.47Å	1.56Å
C1	C2	sing	1.53Å	1.55Å
C6	C7	sing	1.53Å	1.55Å
C6	C8	sing	1.53Å	1.54Å
C6	C12	sing	1.51Å	1.53Å
C14	C12	doub	1.38Å	1.40Å	Aromatic
C14	C16	sing	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.40Å	Aromatic
C16	C17	doub	1.38Å	1.39Å	Aromatic
C9	C2	sing	1.53Å	1.53Å
C2	O1	sing	1.43Å	1.41Å
C13	C15	doub	1.38Å	1.39Å	Aromatic
C17	C15	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C10	H16	sing	1.09Å	1.10Å
C10	H17	sing	1.09Å	1.10Å
C11	H18	sing	1.09Å	1.10Å
C11	H19	sing	1.09Å	1.10Å
C13	H20	sing	1.08Å	1.08Å
C14	H21	sing	1.08Å	1.08Å
C15	H22	sing	1.08Å	1.08Å
C16	H23	sing	1.08Å	1.08Å
C17	H24	sing	1.08Å	1.08Å
O1	H26	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C10	C11	112.7°	109.5°
C10	C3	C1	109.6°	109.4°
C10	C3	H3	109.4°	109.4°
C10	C3	H4	109.4°	109.5°
C3	C10	H16	108.7°	109.5°
C3	C10	H17	108.7°	109.4°
C10	C11	C9	112.8°	109.5°
C11	C10	H16	108.7°	109.5°
C11	C10	H17	108.7°	109.5°
C10	C11	H18	108.6°	109.5°
C10	C11	H19	108.6°	109.5°
C3	C1	N1	114.9°	109.5°
C3	C1	C2	110.7°	109.5°
C3	C1	H1	107.0°	109.4°
C1	C3	H3	109.4°	109.4°
C1	C3	H4	109.4°	109.5°
C7	C4	N1	107.7°	109.5°
C4	C7	C6	113.9°	109.3°
C7	C4	H5	109.9°	109.5°
C7	C4	H6	109.9°	109.5°
C4	C7	H10	108.3°	109.5°
C4	C7	H11	108.4°	109.5°
C4	N1	C5	110.7°	111.2°
C4	N1	C1	117.2°	110.9°
N1	C4	H5	109.9°	109.4°
N1	C4	H6	109.9°	109.5°
C11	C9	C2	111.6°	109.5°
C11	C9	H14	109.0°	109.5°
C11	C9	H15	108.9°	109.5°
C9	C11	H18	108.6°	109.5°
C9	C11	H19	108.7°	109.4°
N1	C5	C8	107.0°	109.5°
C5	N1	C1	111.2°	111.0°
N1	C5	H7	110.1°	109.5°
N1	C5	H8	110.1°	109.5°
C5	C8	C6	112.5°	109.3°
C8	C5	H7	110.1°	109.5°
C8	C5	H8	110.1°	109.5°
C5	C8	H12	108.7°	109.5°
C5	C8	H13	108.7°	109.5°
N1	C1	C2	110.1°	109.5°
N1	C1	H1	106.8°	109.4°
C1	C2	C9	109.8°	109.5°
C1	C2	O1	114.3°	109.5°
C2	C1	H1	106.9°	109.5°
C1	C2	H2	106.6°	109.5°
C7	C6	C8	111.7°	109.2°
C7	C6	C12	115.1°	109.5°
C7	C6	H9	105.8°	109.5°
C6	C7	H10	108.4°	109.5°
C6	C7	H11	108.4°	109.5°
C8	C6	C12	111.5°	109.5°
C8	C6	H9	105.9°	109.5°
C6	C8	H12	108.7°	109.5°
C6	C8	H13	108.7°	109.5°
C6	C12	C14	121.8°	119.9°
C6	C12	C13	119.3°	120.1°
C12	C6	H9	106.0°	109.6°
C12	C14	C16	120.4°	120.0°
C14	C12	C13	118.9°	120.0°
C12	C14	H21	119.8°	120.0°
C14	C16	C17	119.9°	120.0°
C16	C14	H21	119.8°	120.0°
C14	C16	H23	120.1°	120.0°
C12	C13	C15	120.8°	120.0°
C12	C13	H20	119.6°	120.0°
C16	C17	C15	120.5°	120.1°
C17	C16	H23	120.1°	120.0°
C16	C17	H24	119.8°	120.0°
C9	C2	O1	110.7°	109.4°
C9	C2	H2	106.7°	109.5°
C2	C9	H14	108.9°	109.5°
C2	C9	H15	108.9°	109.5°
O1	C2	H2	108.3°	109.5°
C2	O1	H26	109.5°	114.1°
C13	C15	C17	119.5°	119.9°
C15	C13	H20	119.6°	120.0°
C13	C15	H22	120.2°	120.0°
C17	C15	H22	120.2°	120.1°
C15	C17	H24	119.7°	119.9°
H3	C3	H4	109.5°	109.5°
H5	C4	H6	109.5°	109.5°
H7	C5	H8	109.5°	109.4°
H10	C7	H11	109.5°	109.6°
H12	C8	H13	109.4°	109.5°
H14	C9	H15	109.4°	109.5°
H16	C10	H17	109.5°	109.5°
H18	C11	H19	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C10	C11	H16	120.5°	120.0°
C3	C10	C11	H17	120.5°	120.0°
C10	C3	C1	H3	120.0°	119.9°
C10	C3	C1	H4	120.0°	120.0°
C3	C10	C11	C9	50.1°	60.0°
C10	C3	C1	N1	175.2°	180.0°
C10	C3	C1	C2	59.3°	60.0°
C10	C3	C1	H1	56.8°	60.1°
C10	C3	H3	H4	119.9°	120.0°
C3	C10	H16	H17	118.5°	119.9°
C3	C10	C11	H18	70.3°	180.0°
C3	C10	C11	H19	170.7°	60.0°
C11	C10	C3	C1	53.8°	59.9°
C10	C11	C9	H18	120.5°	120.0°
C10	C11	C9	H19	120.5°	120.0°
C10	C11	C9	C2	51.1°	60.0°
C11	C10	C3	H3	173.8°	60.0°
C11	C10	C3	H4	66.3°	180.0°
C10	C11	C9	H14	171.5°	60.0°
C10	C11	C9	H15	69.2°	180.0°
C11	C10	H16	H17	118.5°	120.0°
C10	C11	H18	H19	118.5°	120.0°
C3	C1	N1	C4	40.0°	51.6°
C3	C1	N1	C5	88.7°	72.5°
C3	C1	N1	C2	125.8°	120.1°
C3	C1	N1	H1	118.5°	119.9°
C3	C1	C2	H1	116.2°	120.0°
C3	C1	C2	C9	61.0°	60.0°
C3	C1	C2	O1	173.9°	180.0°
C3	C1	C2	H2	54.3°	60.0°
C1	C3	H3	H4	119.9°	120.1°
C1	C3	C10	H16	174.2°	180.0°
C1	C3	C10	H17	66.7°	60.1°
C7	C4	N1	H5	119.7°	120.0°
C7	C4	N1	H6	119.7°	120.0°
C7	C4	N1	C5	62.9°	61.8°
C7	C4	N1	C1	168.2°	174.2°
C4	C7	C6	H10	120.7°	119.9°
C4	C7	C6	H11	120.6°	119.9°
C4	C7	C6	C8	48.0°	57.7°
C4	C7	C6	C12	176.4°	177.6°
C7	C4	H5	H6	120.8°	120.0°
C4	C7	C6	H9	66.9°	62.2°
C4	C7	H10	H11	118.0°	120.1°
C4	N1	C5	C1	132.1°	124.0°
C4	N1	C5	C8	65.8°	61.8°
C4	N1	C1	C2	85.8°	68.4°
N1	C4	C7	C6	53.3°	59.2°
C4	N1	C1	H1	158.5°	171.6°
N1	C4	H5	H6	120.8°	120.0°
C4	N1	C5	H7	174.5°	58.3°
C4	N1	C5	H8	53.8°	178.2°
N1	C4	C7	H10	174.0°	179.1°
N1	C4	C7	H11	67.3°	60.7°
C11	C9	C2	C1	56.0°	60.0°
C11	C9	C2	H14	120.4°	120.0°
C11	C9	C2	H15	120.3°	120.0°
C11	C9	C2	O1	176.8°	180.0°
C11	C9	C2	H2	59.2°	60.0°
C11	C9	H14	H15	119.0°	120.0°
C9	C11	C10	H16	170.6°	180.0°
C9	C11	C10	H17	70.3°	60.0°
C9	C11	H18	H19	118.5°	120.0°
N1	C5	C8	H7	119.6°	120.0°
N1	C5	C8	H8	119.6°	120.0°
C5	N1	C1	C2	145.5°	167.4°
N1	C5	C8	C6	58.7°	59.2°
C5	N1	C1	H1	29.8°	47.4°
C5	N1	C4	H5	177.4°	178.3°
C5	N1	C4	H6	56.8°	58.2°
N1	C5	H7	H8	121.1°	120.0°
N1	C5	C8	H12	61.8°	60.8°
N1	C5	C8	H13	179.2°	179.1°
C8	C5	N1	C1	162.0°	174.2°
C5	C8	C6	C7	50.5°	57.7°
C5	C8	C6	H12	120.5°	119.9°
C5	C8	C6	H13	120.5°	119.9°
C5	C8	C6	C12	179.2°	177.6°
C8	C5	H7	H8	121.1°	120.0°
C5	C8	C6	H9	64.2°	62.2°
C5	C8	H12	H13	118.6°	120.1°
N1	C1	C2	H1	115.7°	120.0°
N1	C1	C2	C9	170.9°	180.0°
N1	C1	C2	O1	45.8°	60.0°
N1	C1	C2	H2	73.8°	60.0°
N1	C1	C3	H3	55.2°	60.1°
N1	C1	C3	H4	64.8°	60.0°
C1	N1	C4	H5	48.5°	54.2°
C1	N1	C4	H6	72.1°	65.9°
C1	N1	C5	H7	42.4°	65.8°
C1	N1	C5	H8	78.4°	54.1°
C1	C2	C9	O1	127.1°	120.0°
C1	C2	C9	H2	115.2°	120.0°
C1	C2	O1	H2	118.7°	120.1°
C2	C1	C3	H3	179.4°	59.9°
C2	C1	C3	H4	60.7°	180.0°
C1	C2	C9	H14	176.4°	60.0°
C1	C2	C9	H15	64.3°	180.0°
C1	C2	O1	H26	180.0°	180.0°
C7	C6	C8	C12	130.3°	119.9°
C7	C6	C8	H9	114.8°	119.9°
C7	C6	C12	H9	116.6°	120.1°
C7	C6	C12	C14	60.9°	59.8°
C7	C6	C12	C13	119.1°	120.0°
C6	C7	C4	H5	173.0°	179.2°
C6	C7	C4	H6	66.4°	60.8°
C6	C7	H10	H11	118.0°	120.1°
C7	C6	C8	H12	69.9°	62.3°
C7	C6	C8	H13	171.0°	177.6°
C8	C6	C12	H9	114.9°	120.2°
C8	C6	C12	C14	170.6°	59.9°
C8	C6	C12	C13	9.4°	120.3°
C6	C8	C5	H7	178.4°	60.8°
C6	C8	C5	H8	60.9°	179.2°
C8	C6	C7	H10	168.6°	177.6°
C8	C6	C7	H11	72.7°	62.2°
C6	C8	H12	H13	118.6°	120.1°
C6	C12	C14	C13	180.0°	179.7°
C6	C12	C14	C16	179.9°	180.0°
C6	C12	C13	C15	180.0°	179.9°
C12	C6	C7	H10	62.9°	62.5°
C12	C6	C7	H11	55.8°	57.7°
C12	C6	C8	H12	60.4°	57.6°
C12	C6	C8	H13	58.7°	62.5°
C6	C12	C13	H20	0.1°	0.0°
C6	C12	C14	H21	0.1°	0.1°
C12	C14	C16	H21	180.0°	179.9°
C12	C14	C16	C17	0.1°	0.0°
C14	C12	C13	C15	0.0°	0.3°
C14	C12	C6	H9	55.7°	179.9°
C14	C12	C13	H20	179.9°	179.8°
C12	C14	C16	H23	179.9°	179.9°
C16	C14	C12	C13	0.1°	0.3°
C14	C16	C17	H23	180.0°	180.0°
C14	C16	C17	C15	0.0°	0.3°
C14	C16	C17	H24	180.0°	180.0°
C12	C13	C15	H20	180.0°	179.9°
C12	C13	C15	C17	0.1°	0.1°
C13	C12	C6	H9	124.3°	0.2°
C13	C12	C14	H21	179.9°	179.6°
C12	C13	C15	H22	179.9°	180.0°
C16	C17	C15	C13	0.1°	0.2°
C16	C17	C15	H24	180.0°	179.8°
C17	C16	C14	H21	179.9°	179.9°
C16	C17	C15	H22	179.9°	179.7°
C9	C2	O1	H2	116.7°	120.0°
C9	C2	C1	H1	55.2°	60.0°
C2	C9	H14	H15	119.0°	120.0°
C2	C9	C11	H18	69.4°	180.0°
C2	C9	C11	H19	171.6°	60.0°
C9	C2	O1	H26	55.4°	60.0°
O1	C2	C1	H1	69.9°	60.0°
O1	C2	C9	H14	56.5°	60.0°
O1	C2	C9	H15	62.8°	60.0°
C13	C15	C17	H22	180.0°	179.9°
C13	C15	C17	H24	179.9°	180.0°
C17	C15	C13	H20	179.8°	180.0°
C15	C17	C16	H23	180.0°	179.7°
H1	C1	C2	H2	170.5°	180.0°
H1	C1	C3	H3	63.2°	180.0°
H1	C1	C3	H4	176.8°	59.9°
H2	C2	C9	H14	61.2°	180.0°
H2	C2	C9	H15	179.5°	60.0°
H2	C2	O1	H26	61.3°	60.0°
H3	C3	C10	H16	65.8°	60.1°
H3	C3	C10	H17	53.3°	NaN°
H4	C3	C10	H16	54.2°	60.0°
H4	C3	C10	H17	173.3°	60.0°
H5	C4	C7	H10	66.3°	60.9°
H5	C4	C7	H11	52.4°	59.2°
H6	C4	C7	H10	54.3°	59.1°
H6	C4	C7	H11	173.0°	179.3°
H7	C5	C8	H12	57.9°	179.2°
H7	C5	C8	H13	61.2°	59.1°
H8	C5	C8	H12	178.6°	59.3°
H8	C5	C8	H13	59.6°	60.8°
H9	C6	C7	H10	53.8°	57.6°
H9	C6	C7	H11	172.5°	177.8°
H9	C6	C8	H12	175.3°	177.8°
H9	C6	C8	H13	56.2°	57.7°
H14	C9	C11	H18	51.0°	60.0°
H14	C9	C11	H19	68.1°	180.0°
H15	C9	C11	H18	170.3°	60.0°
H15	C9	C11	H19	51.3°	60.0°
H16	C10	C11	H18	50.1°	60.0°
H16	C10	C11	H19	68.9°	60.1°
H17	C10	C11	H18	169.2°	60.0°
H17	C10	C11	H19	50.2°	179.9°
H20	C13	C15	H22	0.1°	0.1°
H21	C14	C16	H23	0.1°	0.0°
H22	C15	C17	H24	0.1°	0.1°
H23	C16	C17	H24	0.0°	0.1°

Release date:	2026-06-03
Definition date:	2025-06-19
Last modified:	2026-05-29
Release status:	REL
Processing site:	PDBC
Derived from:	9KQM