A1AMG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.52Å
C2	C1	sing	1.53Å	1.55Å
C1	C3	sing	1.53Å	1.55Å
N	C3	sing	1.47Å	1.46Å
C4	N	sing	1.38Å	1.37Å
C4	N1	doub	1.33Å	1.35Å	Aromatic
N1	C5	sing	1.32Å	1.33Å	Aromatic
C5	N2	doub	1.32Å	1.33Å	Aromatic
N2	C6	sing	1.33Å	1.34Å	Aromatic
C6	N3	sing	1.37Å	1.37Å	Aromatic
N3	C7	sing	1.36Å	1.37Å	Aromatic
C7	C8	doub	1.36Å	1.38Å	Aromatic
C9	C8	sing	1.47Å	1.48Å
O	C9	doub	1.22Å	1.23Å
N4	C9	sing	1.35Å	1.35Å
C10	N4	sing	1.46Å	1.46Å
C10	C11	sing	1.53Å	1.48Å
C11	C12	sing	1.53Å	1.49Å
C12	C10	sing	1.53Å	1.48Å
C8	C13	sing	1.47Å	1.45Å	Aromatic
C13	C4	sing	1.40Å	1.42Å	Aromatic
C6	C13	doub	1.40Å	1.41Å	Aromatic
C3	C14	sing	1.51Å	1.52Å
C14	C15	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C16	C17	doub	1.39Å	1.39Å	Aromatic
C17	C18	sing	1.38Å	1.40Å	Aromatic
C19	C18	doub	1.39Å	1.39Å	Aromatic
C14	C19	sing	1.38Å	1.39Å	Aromatic
C18	S	sing	1.77Å	1.72Å
O1	S	doub	1.42Å	1.44Å
S	O2	doub	1.42Å	1.45Å
C20	S	sing	1.82Å	1.76Å
C21	C20	sing	1.54Å	1.52Å
C22	C21	sing	1.52Å	1.52Å
C17	C22	sing	1.50Å	1.51Å
N3	H1	sing	0.97Å	1.00Å
C5	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.08Å	1.08Å
C10	H13	sing	1.09Å	1.10Å
C15	H18	sing	1.08Å	1.08Å
C20	H21	sing	1.09Å	1.10Å
C20	H22	sing	1.09Å	1.10Å
C21	H23	sing	1.09Å	1.10Å
C21	H24	sing	1.09Å	1.10Å
C22	H25	sing	1.09Å	1.10Å
C22	H26	sing	1.09Å	1.10Å
C16	H19	sing	1.08Å	1.08Å
C19	H20	sing	1.08Å	1.08Å
C3	H	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C2	H8	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
N	H9	sing	0.97Å	1.00Å
N4	H12	sing	0.97Å	1.00Å
C12	H17	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	109.6°	109.5°
C	C1	C3	111.6°	109.4°
C	C1	H5	108.2°	109.5°
C1	C	H3	109.5°	109.5°
C1	C	H2	109.5°	109.4°
C1	C	H4	109.4°	109.5°
C2	C1	C3	111.7°	109.5°
C2	C1	H5	107.8°	109.5°
C1	C2	H7	109.5°	109.5°
C1	C2	H8	109.5°	109.4°
C1	C2	H6	109.5°	109.5°
C1	C3	N	111.0°	109.5°
C1	C3	C14	112.7°	109.4°
C1	C3	H	106.2°	109.5°
C3	C1	H5	107.8°	109.4°
C3	N	C4	125.8°	120.0°
N	C3	C14	112.8°	109.5°
N	C3	H	107.2°	109.5°
C3	N	H9	105.2°	120.0°
N	C4	N1	118.8°	120.9°
N	C4	C13	121.4°	120.8°
C4	N	H9	105.3°	120.1°
C4	N1	C5	117.8°	121.0°
N1	C4	C13	119.8°	118.3°
N1	C5	N2	128.7°	122.7°
N1	C5	H10	115.7°	118.7°
C5	N2	C6	112.7°	120.7°
N2	C5	H10	115.6°	118.6°
N2	C6	N3	125.0°	134.0°
N2	C6	C13	126.0°	118.5°
C6	N3	C7	108.6°	110.5°
N3	C6	C13	108.9°	107.5°
C6	N3	H1	125.7°	124.8°
N3	C7	C8	110.1°	109.7°
C7	N3	H1	125.7°	124.7°
N3	C7	H11	124.9°	125.2°
C7	C8	C9	126.5°	126.9°
C7	C8	C13	106.1°	106.3°
C8	C7	H11	124.9°	125.2°
C8	C9	O	121.4°	120.0°
C8	C9	N4	115.3°	120.0°
C9	C8	C13	127.4°	126.8°
O	C9	N4	123.3°	120.0°
C9	N4	C10	122.5°	120.0°
C9	N4	H12	118.7°	119.9°
N4	C10	C11	118.8°	117.5°
N4	C10	C12	117.8°	117.5°
N4	C10	H13	116.4°	115.6°
C10	N4	H12	118.7°	120.1°
C10	C11	C12	59.9°	60.0°
C11	C10	C12	60.2°	60.0°
C11	C10	H13	116.0°	117.4°
C10	C11	H15	120.0°	117.5°
C10	C11	H14	120.0°	117.4°
C11	C12	C10	60.0°	60.0°
C11	C12	H17	120.0°	117.5°
C11	C12	H16	120.0°	117.5°
C12	C11	H15	120.0°	117.5°
C12	C11	H14	120.0°	117.5°
C12	C10	H13	116.0°	117.5°
C10	C12	H17	120.0°	117.5°
C10	C12	H16	120.0°	117.5°
C8	C13	C4	138.9°	135.1°
C8	C13	C6	106.2°	106.1°
C4	C13	C6	114.9°	118.8°
C3	C14	C15	121.2°	120.3°
C3	C14	C19	120.5°	120.3°
C14	C3	H	106.5°	109.5°
C14	C15	C16	121.1°	119.9°
C15	C14	C19	118.1°	119.4°
C14	C15	H18	119.5°	120.0°
C15	C16	C17	122.1°	121.0°
C16	C15	H18	119.5°	120.0°
C15	C16	H19	119.0°	119.5°
C16	C17	C18	116.5°	118.8°
C16	C17	C22	119.6°	116.5°
C17	C16	H19	119.0°	119.5°
C17	C18	C19	121.7°	120.2°
C17	C18	S	122.9°	121.9°
C18	C17	C22	123.9°	124.7°
C18	C19	C14	120.5°	120.7°
C19	C18	S	115.4°	117.9°
C18	C19	H20	119.7°	119.6°
C14	C19	H20	119.7°	119.7°
C18	S	O1	109.1°	104.5°
C18	S	O2	108.0°	104.4°
C18	S	C20	103.5°	103.6°
O1	S	O2	117.4°	121.1°
O1	S	C20	109.8°	110.7°
O2	S	C20	108.2°	110.6°
S	C20	C21	110.4°	107.0°
S	C20	H21	109.2°	110.0°
S	C20	H22	109.2°	110.0°
C20	C21	C22	110.5°	109.1°
C21	C20	H21	109.2°	109.9°
C21	C20	H22	109.2°	110.0°
C20	C21	H23	109.2°	109.5°
C20	C21	H24	109.2°	109.5°
C21	C22	C17	113.2°	113.9°
C22	C21	H23	109.2°	109.5°
C22	C21	H24	109.2°	109.6°
C21	C22	H25	108.5°	108.6°
C21	C22	H26	108.5°	108.7°
C17	C22	H25	108.5°	108.6°
C17	C22	H26	108.5°	108.6°
H21	C20	H22	109.5°	109.9°
H23	C21	H24	109.5°	109.6°
H25	C22	H26	109.5°	108.4°
H7	C2	H8	109.4°	109.4°
H7	C2	H6	109.5°	109.5°
H8	C2	H6	109.5°	109.5°
H3	C	H2	109.5°	109.5°
H3	C	H4	109.5°	109.5°
H2	C	H4	109.5°	109.4°
H17	C12	H16	109.5°	115.6°
H15	C11	H14	109.5°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	C3	124.3°	120.0°
C	C1	C2	H5	117.5°	120.0°
C	C1	C3	H5	118.7°	119.9°
C	C1	C3	N	177.5°	60.0°
C	C1	C3	C14	50.0°	180.0°
C	C1	C3	H	66.3°	60.1°
C	C1	C2	H7	180.0°	59.9°
C	C1	C2	H8	60.0°	60.0°
C	C1	C2	H6	60.0°	180.0°
C1	C	H3	H2	120.0°	120.0°
C1	C	H3	H4	120.0°	120.1°
C1	C	H2	H4	120.0°	120.0°
C2	C1	C3	H5	118.2°	120.0°
C2	C1	C3	N	59.3°	180.0°
C2	C1	C3	C14	173.1°	60.0°
C2	C1	C3	H	56.8°	60.0°
C1	C2	H7	H8	120.0°	119.9°
C1	C2	H7	H6	120.0°	120.1°
C1	C2	H8	H6	120.0°	120.0°
C2	C1	C	H3	180.0°	180.0°
C2	C1	C	H2	60.0°	60.0°
C2	C1	C	H4	60.0°	59.9°
C1	C3	N	C14	127.6°	120.0°
C1	C3	N	H	115.5°	120.0°
C1	C3	N	C4	129.7°	85.0°
C1	C3	C14	H	116.1°	120.0°
C1	C3	C14	C15	112.3°	80.0°
C1	C3	C14	C19	72.2°	100.0°
C3	C1	C2	H7	55.8°	60.1°
C3	C1	C2	H8	175.7°	180.0°
C3	C1	C2	H6	64.3°	60.0°
C3	C1	C	H3	55.7°	60.0°
C3	C1	C	H2	64.3°	180.0°
C3	C1	C	H4	175.7°	60.1°
C1	C3	N	H9	108.1°	95.0°
C3	N	C4	H9	122.2°	179.9°
C3	N	C4	N1	5.0°	4.8°
C3	N	C4	C13	174.3°	175.1°
N	C3	C14	H	117.3°	120.0°
N	C3	C14	C15	121.1°	40.0°
N	C3	C14	C19	54.4°	140.0°
N	C3	C1	H5	58.9°	60.0°
N	C4	N1	C13	179.3°	180.0°
N	C4	N1	C5	178.5°	180.0°
N	C4	C13	C8	0.6°	0.1°
N	C4	C13	C6	179.2°	180.0°
C4	N	C3	C14	102.8°	155.0°
C4	N	C3	H	14.1°	35.0°
C4	N1	C5	N2	1.1°	0.0°
N1	C4	C13	C8	179.8°	180.0°
N1	C4	C13	C6	1.5°	0.0°
C4	N1	C5	H10	178.9°	180.0°
N1	C4	N	H9	127.2°	175.2°
N1	C5	N2	H10	180.0°	180.0°
N1	C5	N2	C6	0.8°	0.0°
C5	N1	C4	C13	2.2°	0.0°
C5	N2	C6	N3	179.8°	180.0°
C5	N2	C6	C13	1.6°	0.0°
N2	C6	N3	C13	178.8°	180.0°
N2	C6	N3	C7	179.2°	180.0°
N2	C6	C13	C8	178.6°	180.0°
N2	C6	C13	C4	0.5°	0.0°
N2	C6	N3	H1	0.9°	0.0°
C6	N2	C5	H10	179.2°	180.0°
C6	N3	C7	H1	180.0°	180.0°
C6	N3	C7	C8	0.8°	0.0°
N3	C6	C13	C8	0.2°	0.0°
N3	C6	C13	C4	179.3°	180.0°
C6	N3	C7	H11	179.2°	180.0°
N3	C7	C8	H11	180.0°	180.0°
N3	C7	C8	C9	178.1°	180.0°
N3	C7	C8	C13	0.9°	0.0°
C7	N3	C6	C13	0.4°	0.0°
C7	C8	C9	C13	178.8°	180.0°
C7	C8	C9	O	165.7°	144.1°
C7	C8	C9	N4	14.7°	35.8°
C7	C8	C13	C4	179.4°	180.0°
C7	C8	C13	C6	0.7°	0.0°
C8	C7	N3	H1	179.2°	180.0°
C8	C9	O	N4	179.5°	180.0°
C8	C9	N4	C10	178.4°	180.0°
C9	C8	C13	C4	0.4°	0.0°
C9	C8	C13	C6	178.3°	180.0°
C9	C8	C7	H11	1.9°	0.0°
C8	C9	N4	H12	1.6°	0.0°
O	C9	N4	C10	2.0°	0.0°
O	C9	C8	C13	15.4°	35.9°
O	C9	N4	H12	178.0°	180.0°
C9	N4	C10	H12	180.0°	179.9°
C9	N4	C10	C11	81.3°	155.0°
C9	N4	C10	C12	150.6°	136.4°
N4	C9	C8	C13	164.1°	144.2°
C9	N4	C10	H13	64.9°	9.4°
N4	C10	C11	C12	107.3°	107.5°
N4	C10	C11	H13	146.3°	145.0°
N4	C10	C12	H13	144.6°	145.1°
N4	C10	C12	H17	141.5°	0.1°
N4	C10	C12	H16	0.5°	145.0°
N4	C10	C11	H15	143.3°	145.0°
N4	C10	C11	H14	2.1°	0.0°
C10	C11	C12	H15	109.4°	107.5°
C10	C11	C12	H14	109.4°	107.4°
C11	C10	C12	H13	106.4°	107.4°
C11	C10	N4	H12	98.7°	25.1°
C11	C10	C12	H17	109.5°	107.5°
C11	C10	C12	H16	109.5°	107.5°
C10	C11	H15	H14	144.8°	145.7°
C11	C12	H17	H16	144.8°	145.7°
C12	C11	H15	H14	144.8°	145.7°
C12	C10	N4	H12	29.3°	43.6°
C10	C12	H17	H16	144.7°	145.6°
C8	C13	C4	C6	178.7°	179.9°
C13	C8	C7	H11	179.1°	180.0°
C13	C4	N	H9	52.1°	4.8°
C13	C6	N3	H1	179.7°	180.0°
C3	C14	C15	C19	175.6°	179.9°
C3	C14	C15	C16	175.7°	179.8°
C3	C14	C19	C18	175.4°	179.5°
C3	C14	C15	H18	4.3°	0.5°
C3	C14	C19	H20	4.5°	0.3°
C14	C3	C1	H5	68.7°	60.0°
C14	C3	N	H9	19.4°	24.9°
C14	C15	C16	H18	180.0°	179.6°
C14	C15	C16	C17	0.5°	0.3°
C15	C14	C19	C18	0.2°	0.6°
C14	C15	C16	H19	179.5°	179.7°
C15	C14	C19	H20	179.8°	179.8°
C15	C14	C3	H	3.7°	160.0°
C15	C16	C17	H19	180.0°	179.9°
C15	C16	C17	C18	1.3°	0.6°
C16	C15	C14	C19	0.1°	0.2°
C15	C16	C17	C22	176.9°	178.7°
C16	C17	C18	C22	178.2°	179.2°
C16	C17	C18	C19	1.6°	0.2°
C16	C17	C18	S	177.6°	179.5°
C16	C17	C22	C21	158.4°	157.0°
C17	C16	C15	H18	179.5°	180.0°
C16	C17	C22	H25	81.1°	81.9°
C16	C17	C22	H26	37.8°	35.8°
C17	C18	C19	S	179.3°	179.7°
C17	C18	C19	C14	1.1°	0.3°
C17	C18	S	O1	130.9°	103.9°
C17	C18	S	O2	100.4°	128.0°
C17	C18	S	C20	14.1°	12.1°
C18	C17	C22	C21	23.5°	23.8°
C18	C17	C22	H25	97.0°	97.3°
C18	C17	C22	H26	144.1°	145.0°
C18	C17	C16	H19	178.7°	179.5°
C17	C18	C19	H20	179.0°	179.5°
C18	C19	C14	H20	180.0°	179.2°
C19	C18	S	O1	49.8°	75.8°
C19	C18	S	O2	78.8°	52.4°
C19	C18	S	C20	166.6°	168.2°
C19	C18	C17	C22	176.5°	179.0°
C14	C19	C18	S	178.2°	180.0°
C19	C14	C15	H18	179.9°	179.4°
C19	C14	C3	H	171.7°	19.9°
C18	S	O1	O2	123.2°	117.2°
C18	S	O1	C20	112.7°	111.0°
C18	S	O2	C20	111.4°	110.9°
C18	S	C20	C21	44.8°	45.0°
S	C18	C17	C22	4.2°	1.3°
C18	S	C20	H21	75.4°	74.4°
C18	S	C20	H22	164.9°	164.5°
S	C18	C19	H20	1.8°	0.8°
O1	S	O2	C20	124.8°	131.9°
O1	S	C20	C21	161.1°	66.6°
O1	S	C20	H21	40.9°	174.0°
O1	S	C20	H22	78.8°	52.9°
O2	S	C20	C21	69.7°	156.4°
O2	S	C20	H21	170.2°	37.0°
O2	S	C20	H22	50.5°	84.2°
S	C20	C21	H21	120.1°	119.4°
S	C20	C21	H22	120.1°	119.4°
S	C20	C21	C22	69.1°	71.5°
S	C20	H21	H22	119.6°	121.2°
S	C20	C21	H23	170.7°	48.3°
S	C20	C21	H24	51.0°	168.5°
C20	C21	C22	H23	120.2°	119.8°
C20	C21	C22	H24	120.1°	119.9°
C20	C21	C22	C17	56.7°	61.2°
C21	C20	H21	H22	119.6°	121.3°
C20	C21	H23	H24	119.5°	120.2°
C20	C21	C22	H25	63.9°	59.9°
C20	C21	C22	H26	177.3°	177.6°
C21	C22	C17	H25	120.6°	121.1°
C21	C22	C17	H26	120.5°	121.2°
C22	C21	C20	H21	51.0°	47.9°
C22	C21	C20	H22	170.7°	169.0°
C22	C21	H23	H24	119.5°	120.2°
C21	C22	H25	H26	118.3°	117.9°
C17	C22	C21	H23	176.9°	58.6°
C17	C22	C21	H24	63.4°	178.8°
C17	C22	H25	H26	118.3°	117.8°
C22	C17	C16	H19	3.1°	1.2°
H1	N3	C7	H11	0.8°	0.0°
H13	C10	N4	H12	115.1°	170.7°
H13	C10	C12	H17	3.1°	145.0°
H13	C10	C12	H16	144.1°	0.1°
H13	C10	C11	H15	3.1°	0.0°
H13	C10	C11	H14	144.2°	145.0°
H18	C15	C16	H19	0.5°	0.1°
H21	C20	C21	H23	69.1°	167.7°
H21	C20	C21	H24	171.1°	72.1°
H22	C20	C21	H23	50.6°	71.1°
H22	C20	C21	H24	69.2°	49.1°
H23	C21	C22	H25	56.3°	179.7°
H23	C21	C22	H26	62.6°	62.6°
H24	C21	C22	H25	176.0°	60.1°
H24	C21	C22	H26	57.1°	57.7°
H	C3	C1	H5	175.0°	180.0°
H	C3	N	H9	136.3°	145.0°
H5	C1	C2	H7	62.4°	179.9°
H5	C1	C2	H8	57.5°	60.0°
H5	C1	C2	H6	177.5°	60.0°
H5	C1	C	H3	62.7°	60.0°
H5	C1	C	H2	177.3°	60.1°
H5	C1	C	H4	57.3°	180.0°
H7	C2	H8	H6	120.0°	120.0°
H3	C	H2	H4	120.0°	120.0°
H17	C12	C11	H15	0.0°	145.1°
H17	C12	C11	H14	141.1°	0.0°
H16	C12	C11	H15	141.1°	0.0°
H16	C12	C11	H14	0.0°	145.1°

Release date:	2024-05-15
Definition date:	2024-04-11
Last modified:	2024-05-10
Release status:	REL
Processing site:	RCSB
Derived from:	7H0F