Q3L

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.53Å	1.54Å
O1	C1	sing	1.43Å	1.48Å
C1	C3	sing	1.53Å	1.57Å
C3	C4	sing	1.53Å	1.44Å
C3	N1	sing	1.47Å	1.49Å
C4	O2	sing	1.43Å	1.53Å
C4	C17	sing	1.53Å	1.56Å
O2	C5	sing	1.43Å	1.48Å
C17	C16	sing	1.53Å	1.48Å
C17	O7	sing	1.43Å	1.43Å
N2	C7	sing	1.34Å	1.32Å	Aromatic
N2	C6	doub	1.31Å	1.32Å	Aromatic
C5	S1	sing	1.81Å	1.82Å
C5	C15	sing	1.53Å	1.50Å
C7	C8	doub	1.34Å	1.39Å	Aromatic
C16	C15	sing	1.53Å	1.45Å
C16	O6	sing	1.43Å	1.49Å
C6	S1	sing	1.76Å	1.82Å
C6	N4	sing	1.36Å	1.32Å	Aromatic
C15	O5	sing	1.43Å	1.48Å
O3	C14	doub	1.21Å	1.26Å
C8	N4	sing	1.38Å	1.33Å	Aromatic
C8	C9	sing	1.51Å	1.55Å
C14	O4	sing	1.34Å	1.26Å
C14	C10	sing	1.51Å	1.52Å
C9	C10	sing	1.53Å	1.54Å
C11	N3	sing	1.47Å	1.48Å
C10	N3	sing	1.47Å	1.48Å
N3	C12	sing	1.47Å	1.49Å
N3	C13	sing	1.47Å	1.48Å
C16	H1	sing	1.09Å	1.10Å
N4	H2	sing	0.97Å	1.00Å
C3	H3	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
N1	H11	sing	1.01Å	1.00Å
N1	H12	sing	1.01Å	1.00Å
C2	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C10	H18	sing	1.09Å	1.10Å
C15	H19	sing	1.09Å	1.10Å
C13	H20	sing	1.09Å	1.10Å
C13	H21	sing	1.09Å	1.10Å
C13	H22	sing	1.09Å	1.10Å
C12	H23	sing	1.09Å	1.10Å
C12	H24	sing	1.09Å	1.10Å
C12	H25	sing	1.09Å	1.10Å
C11	H26	sing	1.09Å	1.10Å
C11	H27	sing	1.09Å	1.10Å
C11	H28	sing	1.09Å	1.10Å
O1	H29	sing	0.97Å	0.95Å
O4	H30	sing	0.97Å	0.95Å
O5	H31	sing	0.97Å	0.95Å
O6	H32	sing	0.97Å	0.95Å
O7	H33	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	109.5°	109.5°
C2	C1	C3	110.6°	109.5°
C2	C1	H10	108.4°	109.5°
C1	C2	H14	109.5°	109.5°
C1	C2	H15	109.5°	109.4°
C1	C2	H16	109.5°	109.5°
O1	C1	C3	110.9°	109.5°
O1	C1	H10	109.2°	109.5°
C1	O1	H29	109.5°	114.0°
C1	C3	C4	112.4°	109.5°
C1	C3	N1	110.0°	109.5°
C1	C3	H3	106.3°	109.4°
C3	C1	H10	108.1°	109.4°
C4	C3	N1	112.7°	109.5°
C3	C4	O2	110.2°	109.5°
C3	C4	C17	114.7°	109.4°
C4	C3	H3	107.9°	109.5°
C3	C4	H5	109.0°	109.5°
N1	C3	H3	107.3°	109.5°
C3	N1	H11	109.5°	111.0°
C3	N1	H12	109.5°	111.0°
O2	C4	C17	107.2°	109.4°
C4	O2	C5	113.3°	114.1°
O2	C4	H5	107.9°	109.5°
C4	C17	C16	110.8°	109.1°
C4	C17	O7	110.7°	109.5°
C17	C4	H5	107.6°	109.5°
C4	C17	H17	108.6°	109.6°
O2	C5	S1	107.9°	109.5°
O2	C5	C15	113.4°	109.4°
O2	C5	H6	110.4°	109.5°
C16	C17	O7	106.6°	109.5°
C17	C16	C15	112.3°	109.0°
C17	C16	O6	108.5°	109.6°
C17	C16	H1	109.0°	109.7°
C16	C17	H17	109.6°	109.5°
O7	C17	H17	110.4°	109.6°
C17	O7	H33	109.5°	113.9°
C7	N2	C6	108.2°	109.4°
N2	C7	C8	107.5°	108.3°
N2	C7	H7	126.3°	125.9°
N2	C6	S1	125.3°	125.9°
N2	C6	N4	109.3°	108.3°
S1	C5	C15	108.2°	109.5°
C5	S1	C6	110.6°	100.0°
S1	C5	H6	106.5°	109.5°
C5	C15	C16	113.6°	109.1°
C5	C15	O5	108.3°	109.5°
C15	C5	H6	110.1°	109.6°
C5	C15	H19	108.4°	109.6°
C7	C8	N4	106.1°	106.9°
C7	C8	C9	127.4°	126.5°
C8	C7	H7	126.2°	125.8°
C15	C16	O6	108.5°	109.5°
C16	C15	O5	108.9°	109.5°
C15	C16	H1	109.5°	109.6°
C16	C15	H19	109.0°	109.5°
O6	C16	H1	109.0°	109.6°
C16	O6	H32	109.5°	114.0°
S1	C6	N4	125.4°	125.8°
C6	N4	C8	109.0°	107.0°
C6	N4	H2	125.5°	126.5°
O5	C15	H19	108.5°	109.6°
C15	O5	H31	109.5°	114.1°
O3	C14	O4	120.2°	120.0°
O3	C14	C10	120.5°	120.0°
N4	C8	C9	126.5°	126.5°
C8	N4	H2	125.5°	126.5°
C8	C9	C10	112.3°	109.5°
C8	C9	H8	108.7°	109.4°
C8	C9	H9	108.8°	109.5°
O4	C14	C10	119.3°	120.0°
C14	O4	H30	109.5°	117.0°
C14	C10	C9	109.6°	109.5°
C14	C10	N3	110.0°	109.5°
C14	C10	H18	108.4°	109.5°
C9	C10	N3	111.7°	109.5°
C10	C9	H8	108.8°	109.5°
C10	C9	H9	108.8°	109.5°
C9	C10	H18	108.1°	109.5°
C11	N3	C10	106.9°	109.5°
C11	N3	C12	118.5°	109.5°
C11	N3	C13	106.9°	109.5°
N3	C11	H26	109.5°	109.4°
N3	C11	H27	109.5°	109.5°
N3	C11	H28	109.5°	109.4°
C10	N3	C12	107.1°	109.5°
C10	N3	C13	111.1°	109.4°
N3	C10	H18	108.9°	109.4°
C12	N3	C13	106.3°	109.5°
N3	C12	H23	109.5°	109.4°
N3	C12	H24	109.5°	109.4°
N3	C12	H25	109.5°	109.5°
N3	C13	H20	109.5°	109.5°
N3	C13	H21	109.5°	109.5°
N3	C13	H22	109.5°	109.5°
H8	C9	H9	109.5°	109.4°
H11	N1	H12	109.5°	111.0°
H14	C2	H15	109.4°	109.5°
H14	C2	H16	109.4°	109.5°
H15	C2	H16	109.5°	109.5°
H20	C13	H21	109.5°	109.5°
H20	C13	H22	109.5°	109.5°
H21	C13	H22	109.4°	109.4°
H23	C12	H24	109.4°	109.5°
H23	C12	H25	109.5°	109.5°
H24	C12	H25	109.5°	109.6°
H26	C11	H27	109.5°	109.5°
H26	C11	H28	109.5°	109.5°
H27	C11	H28	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	C3	122.3°	120.0°
C2	C1	O1	H10	118.6°	120.0°
C2	C1	C3	H10	118.6°	120.0°
C2	C1	C3	C4	140.2°	180.0°
C2	C1	C3	N1	93.4°	60.0°
C2	C1	C3	H3	22.4°	60.0°
C1	C2	H14	H15	120.0°	120.0°
C1	C2	H14	H16	120.0°	120.0°
C1	C2	H15	H16	120.0°	120.0°
C2	C1	O1	H29	180.0°	60.0°
O1	C1	C3	H10	119.7°	120.0°
O1	C1	C3	C4	18.5°	59.9°
O1	C1	C3	N1	144.9°	180.0°
O1	C1	C3	H3	99.3°	60.0°
O1	C1	C2	H14	180.0°	60.0°
O1	C1	C2	H15	60.0°	60.0°
O1	C1	C2	H16	60.0°	180.0°
C1	C3	C4	N1	124.9°	120.0°
C1	C3	C4	H3	116.9°	119.9°
C1	C3	N1	H3	115.2°	120.0°
C1	C3	C4	O2	172.3°	60.0°
C1	C3	C4	C17	66.6°	179.9°
C1	C3	C4	H5	54.1°	60.1°
C1	C3	N1	H11	180.0°	60.0°
C1	C3	N1	H12	60.0°	176.0°
C3	C1	C2	H14	57.5°	60.0°
C3	C1	C2	H15	62.5°	180.0°
C3	C1	C2	H16	177.5°	60.0°
C3	C1	O1	H29	57.6°	60.0°
C4	C3	N1	H3	118.5°	120.0°
C3	C4	O2	C17	125.4°	120.0°
C3	C4	O2	H5	119.0°	120.0°
C3	C4	C17	H5	121.5°	120.0°
C3	C4	O2	C5	179.5°	178.9°
C3	C4	C17	C16	179.9°	177.6°
C3	C4	C17	O7	61.8°	57.8°
C4	C3	C1	H10	101.2°	60.0°
C4	C3	N1	H11	53.8°	60.0°
C4	C3	N1	H12	173.7°	64.0°
C3	C4	C17	H17	59.6°	62.5°
N1	C3	C4	O2	62.8°	180.0°
N1	C3	C4	C17	58.3°	60.0°
N1	C3	C4	H5	179.0°	60.0°
N1	C3	C1	H10	25.1°	60.0°
C3	N1	H11	H12	120.0°	124.0°
O2	C4	C17	H5	115.9°	120.0°
O2	C4	C17	C16	57.2°	57.6°
O2	C4	C17	O7	60.9°	62.3°
C4	O2	C5	S1	170.6°	178.9°
C4	O2	C5	C15	50.7°	61.2°
O2	C4	C3	H3	55.4°	60.0°
C4	O2	C5	H6	73.4°	58.9°
O2	C4	C17	H17	177.7°	177.5°
C17	C4	O2	C5	54.0°	61.2°
C4	C17	C16	O7	120.5°	119.9°
C4	C17	C16	H17	119.9°	120.0°
C4	C17	O7	H17	120.3°	120.2°
C4	C17	C16	C15	58.1°	57.0°
C4	C17	C16	O6	178.0°	176.8°
C4	C17	C16	H1	63.4°	62.9°
C17	C4	C3	H3	176.5°	60.0°
C4	C17	O7	H33	180.0°	180.0°
O2	C5	S1	C15	123.1°	119.9°
O2	C5	S1	H6	118.6°	120.0°
O2	C5	C15	H6	124.3°	120.0°
O2	C5	C15	C16	48.8°	57.7°
O2	C5	S1	C6	139.3°	65.0°
O2	C5	C15	O5	170.0°	177.5°
C5	O2	C4	H5	61.6°	58.8°
O2	C5	C15	H19	72.5°	62.3°
C16	C17	O7	H17	119.1°	120.1°
C17	C16	C15	C5	52.8°	57.0°
C17	C16	C15	O6	119.9°	119.8°
C17	C16	C15	H1	121.2°	120.0°
C17	C16	O6	H1	118.6°	120.3°
C17	C16	C15	O5	173.6°	176.9°
C16	C17	C4	H5	58.7°	62.4°
C17	C16	C15	H19	68.1°	62.9°
C17	C16	O6	H32	180.0°	179.6°
C16	C17	O7	H33	59.4°	60.4°
O7	C17	C16	C15	62.4°	62.9°
O7	C17	C16	O6	57.5°	56.9°
O7	C17	C16	H1	176.1°	177.2°
O7	C17	C4	H5	176.7°	177.8°
N2	C7	C8	H7	180.0°	179.9°
C7	N2	C6	S1	179.8°	179.9°
C7	N2	C6	N4	0.3°	0.2°
N2	C7	C8	N4	0.0°	0.2°
N2	C7	C8	C9	179.9°	179.9°
N2	C6	S1	C5	41.7°	0.0°
C6	N2	C7	C8	0.2°	0.0°
N2	C6	S1	N4	179.4°	179.9°
N2	C6	N4	C8	0.4°	0.3°
N2	C6	N4	H2	179.7°	180.0°
C6	N2	C7	H7	179.8°	179.9°
S1	C5	C15	H6	116.0°	120.0°
S1	C5	C15	C16	168.6°	177.6°
C5	S1	C6	N4	138.9°	179.9°
S1	C5	C15	O5	70.3°	62.5°
S1	C5	C15	H19	47.3°	57.7°
C5	C15	C16	O5	120.8°	119.8°
C5	C15	C16	H19	121.0°	119.9°
C5	C15	C16	O6	172.8°	176.9°
C15	C5	S1	C6	97.6°	175.0°
C5	C15	O5	H19	117.5°	120.2°
C5	C15	C16	H1	68.4°	63.0°
C5	C15	O5	H31	180.0°	60.3°
C7	C8	N4	C6	0.2°	0.3°
C7	C8	N4	C9	180.0°	179.8°
C7	C8	C9	C10	88.8°	125.5°
C7	C8	N4	H2	179.8°	180.0°
C7	C8	C9	H8	31.7°	114.5°
C7	C8	C9	H9	150.8°	5.4°
C15	C16	O6	H1	119.2°	120.2°
C16	C15	O5	H19	118.5°	120.2°
C16	C15	C5	H6	75.4°	62.4°
C15	C16	C17	H17	178.0°	177.0°
C16	C15	O5	H31	56.0°	180.0°
C15	C16	O6	H32	57.7°	60.0°
O6	C16	C15	O5	66.4°	63.3°
O6	C16	C17	H17	62.1°	63.3°
O6	C16	C15	H19	51.8°	56.9°
S1	C6	N4	C8	179.8°	179.8°
S1	C6	N4	H2	0.2°	0.1°
C6	S1	C5	H6	20.8°	54.9°
C6	N4	C8	H2	180.0°	179.7°
C6	N4	C8	C9	179.7°	179.8°
O5	C15	C16	H1	52.4°	56.9°
O5	C15	C5	H6	45.7°	57.5°
O3	C14	O4	C10	179.4°	180.0°
O3	C14	C10	C9	50.6°	124.7°
O3	C14	C10	N3	72.6°	4.7°
O3	C14	C10	H18	168.4°	115.3°
O3	C14	O4	H30	0.0°	0.0°
N4	C8	C9	C10	91.2°	54.7°
N4	C8	C7	H7	180.0°	179.9°
N4	C8	C9	H8	148.4°	65.3°
N4	C8	C9	H9	29.2°	174.8°
C8	C9	C10	C14	48.1°	165.7°
C8	C9	C10	H8	120.4°	120.0°
C8	C9	C10	H9	120.4°	120.0°
C8	C9	C10	N3	170.2°	74.3°
C9	C8	N4	H2	0.2°	0.2°
C9	C8	C7	H7	0.1°	0.1°
C8	C9	H8	H9	118.7°	120.0°
C8	C9	C10	H18	69.9°	45.7°
O4	C14	C10	C9	128.8°	55.3°
O4	C14	C10	N3	108.1°	175.3°
O4	C14	C10	H18	11.0°	64.7°
C14	C10	C9	N3	122.1°	120.0°
C14	C10	C9	H18	118.0°	120.0°
C14	C10	N3	C11	79.1°	65.3°
C14	C10	N3	H18	118.7°	120.0°
C14	C10	N3	C12	48.9°	174.6°
C14	C10	N3	C13	164.6°	54.6°
C14	C10	C9	H8	72.3°	45.7°
C14	C10	C9	H9	168.5°	74.3°
C10	C14	O4	H30	179.3°	180.0°
C9	C10	N3	C11	42.8°	174.7°
C9	C10	N3	H18	119.4°	120.0°
C9	C10	N3	C12	170.8°	54.6°
C9	C10	N3	C13	73.5°	65.4°
C10	C9	H8	H9	118.7°	120.0°
C11	N3	C10	C12	128.0°	120.0°
C11	N3	C10	C13	116.3°	120.0°
C11	N3	C12	C13	120.3°	120.0°
C11	N3	C10	H18	162.2°	54.6°
C11	N3	C13	H20	180.0°	69.7°
C11	N3	C13	H21	60.0°	50.4°
C11	N3	C13	H22	60.0°	170.3°
C11	N3	C12	H23	180.0°	167.4°
C11	N3	C12	H24	60.0°	72.6°
C11	N3	C12	H25	60.0°	47.4°
N3	C11	H26	H27	120.0°	120.0°
N3	C11	H26	H28	120.0°	119.9°
N3	C11	H27	H28	120.0°	120.0°
C10	N3	C12	C13	118.8°	120.0°
N3	C10	C9	H8	49.8°	165.7°
N3	C10	C9	H9	69.3°	45.7°
C10	N3	C13	H20	63.7°	170.4°
C10	N3	C13	H21	176.3°	69.6°
C10	N3	C13	H22	56.3°	50.3°
C10	N3	C12	H23	59.1°	72.6°
C10	N3	C12	H24	60.9°	47.4°
C10	N3	C12	H25	179.1°	167.4°
C10	N3	C11	H26	180.0°	39.7°
C10	N3	C11	H27	60.0°	80.3°
C10	N3	C11	H28	60.0°	159.6°
C12	N3	C10	H18	69.8°	65.4°
C12	N3	C13	H20	52.5°	50.4°
C12	N3	C13	H21	67.6°	170.4°
C12	N3	C13	H22	172.5°	69.7°
N3	C12	H23	H24	120.0°	119.9°
N3	C12	H23	H25	120.0°	120.0°
N3	C12	H24	H25	120.0°	120.0°
C12	N3	C11	H26	59.0°	80.3°
C12	N3	C11	H27	61.0°	159.7°
C12	N3	C11	H28	179.1°	39.6°
C13	N3	C10	H18	45.9°	174.6°
N3	C13	H20	H21	120.0°	120.0°
N3	C13	H20	H22	120.0°	120.0°
N3	C13	H21	H22	120.0°	120.0°
C13	N3	C12	H23	59.7°	47.4°
C13	N3	C12	H24	179.7°	167.3°
C13	N3	C12	H25	60.3°	72.6°
C13	N3	C11	H26	61.0°	159.6°
C13	N3	C11	H27	179.0°	39.7°
C13	N3	C11	H28	59.1°	80.4°
H1	C16	C17	H17	56.5°	57.0°
H1	C16	C15	H19	170.6°	177.1°
H1	C16	O6	H32	61.4°	60.1°
H3	C3	C4	H5	62.8°	180.0°
H3	C3	C1	H10	141.0°	NaN°
H3	C3	N1	H11	64.7°	180.0°
H3	C3	N1	H12	55.2°	56.1°
H5	C4	C17	H17	61.8°	57.5°
H6	C5	C15	H19	163.3°	177.7°
H8	C9	C10	H18	169.7°	74.3°
H9	C9	C10	H18	50.5°	165.7°
H10	C1	C2	H14	60.9°	180.0°
H10	C1	C2	H15	179.1°	60.0°
H10	C1	C2	H16	59.1°	60.0°
H10	C1	O1	H29	61.4°	179.9°
H14	C2	H15	H16	120.0°	120.0°
H17	C17	O7	H33	59.7°	59.7°
H19	C15	O5	H31	62.5°	59.8°
H20	C13	H21	H22	120.0°	120.0°
H23	C12	H24	H25	120.0°	120.1°
H26	C11	H27	H28	120.0°	120.1°

Release date:	2023-09-20
Definition date:	2023-03-17
Last modified:	2023-09-15
Release status:	REL
Processing site:	PDBJ
Derived from:	8ILA