PRD_000785

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C6	sing	0.00Å	1.53Å
C1	H1	sing	0.00Å	1.10Å
C1	H2	sing	0.00Å	1.10Å
C2	S1	sing	0.00Å	1.83Å
C2	C3	sing	0.00Å	1.56Å
C2	H3	sing	0.00Å	1.10Å
C2	H4	sing	0.00Å	1.10Å
C3	H5	sing	0.00Å	1.10Å
C3	H6	sing	0.00Å	1.10Å
C4	C3	sing	0.00Å	1.51Å
C4	H7	sing	0.00Å	1.08Å
C5	C4	doub	0.00Å	1.35Å
C5	H8	sing	0.00Å	1.08Å
C6	C5	sing	0.00Å	1.52Å
C6	O1	sing	0.00Å	1.43Å
C6	H9	sing	0.00Å	1.10Å
C7	C1	sing	0.00Å	1.51Å
C7	O2	doub	0.00Å	1.21Å
S1	H10	sing	0.00Å	1.30Å
N1	C8	sing	0.00Å	1.47Å
N1	H11	sing	0.00Å	1.00Å
C8	C9	sing	0.00Å	1.51Å
C8	H12	sing	0.00Å	1.10Å
C8	H13	sing	0.00Å	1.10Å
N2	C10	sing	0.00Å	1.38Å
C10	C11	sing	0.00Å	1.48Å
C10	C12	doub	0.00Å	1.38Å
C12	S2	sing	0.00Å	1.74Å
C12	H14	sing	0.00Å	1.08Å
C13	H15	sing	0.00Å	1.10Å
C13	H16	sing	0.00Å	1.10Å
C14	O3	doub	0.00Å	1.21Å
C15	C13	sing	0.00Å	1.54Å
C15	C14	sing	0.00Å	1.54Å
C15	C16	sing	0.00Å	1.55Å
C16	H17	sing	0.00Å	1.10Å
C16	H18	sing	0.00Å	1.10Å
C16	H19	sing	0.00Å	1.10Å
N3	C15	sing	0.00Å	1.50Å
N3	H20	sing	0.00Å	1.00Å
S3	C13	sing	0.00Å	1.80Å
N4	C17	sing	0.00Å	1.47Å
N4	H21	sing	0.00Å	1.00Å
C17	C18	sing	0.00Å	1.53Å
C17	C19	sing	0.00Å	1.53Å
C17	H22	sing	0.00Å	1.10Å
C18	O4	doub	0.00Å	1.21Å
C19	C20	sing	0.00Å	1.54Å
C19	C21	sing	0.00Å	1.54Å
C19	H23	sing	0.00Å	1.10Å
C20	H24	sing	0.00Å	1.10Å
C20	H25	sing	0.00Å	1.10Å
C20	H26	sing	0.00Å	1.10Å
C21	H27	sing	0.00Å	1.10Å
C21	H28	sing	0.00Å	1.10Å
C21	H29	sing	0.00Å	1.10Å
C7	N1	sing	0.00Å	1.36Å
O1	C18	sing	0.00Å	1.37Å
C9	S2	sing	0.00Å	1.70Å
C9	N2	doub	0.00Å	1.32Å
C11	S3	sing	0.00Å	1.73Å
C11	N3	sing	0.00Å	1.30Å
C14	N4	sing	0.00Å	1.36Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C1	H1	108.3°	90.0°
C6	C1	H2	108.3°	90.0°
C1	C6	C5	106.8°	90.0°
C1	C6	O1	109.4°	90.0°
C1	C6	H9	108.3°	90.0°
C6	C1	C7	114.2°	90.0°
H1	C1	H2	109.5°	90.0°
H1	C1	C7	108.3°	90.0°
H2	C1	C7	108.3°	90.0°
S1	C2	C3	110.0°	90.0°
S1	C2	H3	109.3°	90.0°
S1	C2	H4	109.3°	90.0°
C2	S1	H10	102.0°	90.0°
C3	C2	H3	109.3°	90.0°
C3	C2	H4	109.4°	90.0°
C2	C3	H5	109.3°	90.0°
C2	C3	H6	109.3°	90.0°
C2	C3	C4	110.1°	90.0°
H3	C2	H4	109.5°	90.0°
H5	C3	H6	109.5°	90.0°
H5	C3	C4	109.3°	90.0°
H6	C3	C4	109.3°	90.0°
C3	C4	H7	117.4°	90.0°
C3	C4	C5	125.2°	90.0°
H7	C4	C5	117.4°	90.0°
C4	C5	H8	117.3°	90.0°
C4	C5	C6	125.5°	90.0°
H8	C5	C6	117.3°	90.0°
C5	C6	O1	114.2°	90.0°
C5	C6	H9	108.4°	90.0°
O1	C6	H9	109.6°	90.0°
C6	O1	C18	114.2°	90.0°
C1	C7	O2	122.8°	90.0°
C1	C7	N1	112.8°	90.0°
O2	C7	N1	121.4°	90.0°
C8	N1	H11	120.0°	90.0°
N1	C8	C9	108.3°	90.0°
N1	C8	H12	109.7°	90.0°
N1	C8	H13	109.7°	90.0°
C8	N1	C7	120.0°	90.0°
H11	N1	C7	120.0°	90.0°
C9	C8	H12	109.8°	90.0°
C9	C8	H13	109.8°	90.0°
C8	C9	S2	124.6°	90.0°
C8	C9	N2	119.6°	90.0°
H12	C8	H13	109.5°	90.0°
N2	C10	C11	121.6°	90.0°
N2	C10	C12	112.5°	90.0°
C10	N2	C9	112.0°	90.0°
C11	C10	C12	125.9°	90.0°
C10	C11	S3	120.7°	90.0°
C10	C11	N3	122.1°	90.0°
C10	C12	S2	111.3°	90.0°
C10	C12	H14	124.3°	90.0°
S2	C12	H14	124.3°	90.0°
C12	S2	C9	88.5°	90.0°
H15	C13	H16	109.4°	90.0°
H15	C13	C15	111.2°	90.0°
H15	C13	S3	111.1°	90.0°
H16	C13	C15	111.1°	90.0°
H16	C13	S3	111.2°	90.0°
O3	C14	C15	123.2°	90.0°
O3	C14	N4	121.7°	90.0°
C13	C15	C14	108.6°	90.0°
C13	C15	C16	110.6°	90.0°
C13	C15	N3	110.4°	90.0°
C15	C13	S3	102.6°	90.0°
C14	C15	C16	111.0°	90.0°
C14	C15	N3	104.4°	90.0°
C15	C14	N4	114.8°	90.0°
C15	C16	H17	109.5°	90.0°
C15	C16	H18	109.5°	90.0°
C15	C16	H19	109.5°	90.0°
C16	C15	N3	111.6°	90.0°
H17	C16	H18	109.5°	90.0°
H17	C16	H19	109.5°	90.0°
H18	C16	H19	109.5°	90.0°
C15	N3	H20	108.6°	90.0°
C15	N3	C11	112.8°	90.0°
H20	N3	C11	108.7°	90.0°
C13	S3	C11	93.7°	90.0°
C17	N4	H21	119.2°	90.0°
N4	C17	C18	108.2°	90.0°
N4	C17	C19	111.3°	90.0°
N4	C17	H22	109.8°	90.0°
C17	N4	C14	121.6°	90.0°
H21	N4	C14	119.2°	90.0°
C18	C17	C19	109.7°	90.0°
C18	C17	H22	108.9°	90.0°
C17	C18	O4	119.8°	90.0°
C17	C18	O1	114.5°	90.0°
C19	C17	H22	108.9°	90.0°
C17	C19	C20	112.8°	90.0°
C17	C19	C21	109.0°	90.0°
C17	C19	H23	108.4°	90.0°
O4	C18	O1	122.0°	90.0°
C20	C19	C21	109.7°	90.0°
C20	C19	H23	108.4°	90.0°
C19	C20	H24	109.5°	90.0°
C19	C20	H25	109.5°	90.0°
C19	C20	H26	109.5°	90.0°
C21	C19	H23	108.4°	90.0°
C19	C21	H27	109.5°	90.0°
C19	C21	H28	109.5°	90.0°
C19	C21	H29	109.5°	90.0°
H24	C20	H25	109.5°	90.0°
H24	C20	H26	109.5°	90.0°
H25	C20	H26	109.4°	90.0°
H27	C21	H28	109.4°	90.0°
H27	C21	H29	109.5°	90.0°
H28	C21	H29	109.5°	90.0°
S2	C9	N2	115.7°	90.0°
S3	C11	N3	114.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C1	H1	H2	117.9°	90.0°
C6	C1	H1	C7	124.3°	90.0°
C6	C1	H2	C7	124.3°	90.0°
C1	C6	C5	C4	106.2°	90.0°
C1	C6	C5	H8	73.8°	90.0°
C1	C6	C5	O1	121.1°	90.0°
C1	C6	C5	H9	116.4°	90.0°
C1	C6	O1	H9	118.6°	90.0°
C6	C1	C7	O2	10.1°	90.0°
C6	C1	C7	N1	150.6°	90.0°
C1	C6	O1	C18	168.6°	90.0°
H1	C1	H2	C7	117.9°	90.0°
H1	C1	C6	C5	63.6°	90.0°
H1	C1	C6	O1	60.5°	90.0°
H1	C1	C6	H9	179.9°	90.0°
H1	C1	C7	O2	130.8°	90.0°
H1	C1	C7	N1	29.9°	90.0°
H2	C1	C6	C5	55.0°	90.0°
H2	C1	C6	O1	179.1°	90.0°
H2	C1	C6	H9	61.5°	90.0°
H2	C1	C7	O2	110.6°	90.0°
H2	C1	C7	N1	88.7°	90.0°
S1	C2	C3	H3	120.1°	90.0°
S1	C2	C3	H4	120.1°	90.0°
S1	C2	H3	H4	119.8°	90.0°
S1	C2	C3	H5	44.4°	90.0°
S1	C2	C3	H6	75.4°	90.0°
S1	C2	C3	C4	164.5°	90.0°
C3	C2	H3	H4	119.8°	90.0°
C2	C3	H5	H6	119.7°	90.0°
C2	C3	H5	C4	120.5°	90.0°
C2	C3	H6	C4	120.5°	90.0°
C2	C3	C4	H7	64.0°	90.0°
C2	C3	C4	C5	116.0°	90.0°
C3	C2	S1	H10	180.0°	90.0°
H3	C2	C3	H5	164.5°	90.0°
H3	C2	C3	H6	44.7°	90.0°
H3	C2	C3	C4	75.4°	90.0°
H3	C2	S1	H10	59.9°	90.0°
H4	C2	C3	H5	75.6°	90.0°
H4	C2	C3	H6	164.5°	90.0°
H4	C2	C3	C4	44.5°	90.0°
H4	C2	S1	H10	59.9°	90.0°
H5	C3	H6	C4	119.8°	90.0°
H5	C3	C4	H7	56.1°	90.0°
H5	C3	C4	C5	123.9°	90.0°
H6	C3	C4	H7	175.9°	90.0°
H6	C3	C4	C5	4.1°	90.0°
C3	C4	H7	C5	180.0°	90.0°
C3	C4	C5	H8	0.7°	90.0°
C3	C4	C5	C6	179.3°	90.0°
H7	C4	C5	H8	179.3°	90.0°
H7	C4	C5	C6	0.7°	90.0°
C4	C5	H8	C6	180.0°	90.0°
C4	C5	C6	O1	132.7°	90.0°
C4	C5	C6	H9	10.2°	90.0°
H8	C5	C6	O1	47.3°	90.0°
H8	C5	C6	H9	169.8°	90.0°
C5	C6	O1	H9	121.8°	90.0°
C5	C6	C1	C7	175.7°	90.0°
C5	C6	O1	C18	71.8°	90.0°
O1	C6	C1	C7	60.2°	90.0°
C6	O1	C18	C17	167.5°	90.0°
C6	O1	C18	O4	9.3°	90.0°
H9	C6	C1	C7	59.2°	90.0°
H9	C6	O1	C18	50.0°	90.0°
C1	C7	O2	N1	159.1°	90.0°
C1	C7	N1	C8	179.4°	90.0°
C1	C7	N1	H11	0.6°	90.0°
O2	C7	N1	C8	19.5°	90.0°
O2	C7	N1	H11	160.5°	90.0°
C8	N1	H11	C7	180.0°	90.0°
N1	C8	C9	H12	119.8°	90.0°
N1	C8	C9	H13	119.8°	90.0°
N1	C8	H12	H13	120.5°	90.0°
N1	C8	C9	S2	178.6°	90.0°
N1	C8	C9	N2	0.9°	90.0°
H11	N1	C8	C9	93.8°	90.0°
H11	N1	C8	H12	26.1°	90.0°
H11	N1	C8	H13	146.4°	90.0°
C9	C8	H12	H13	120.6°	90.0°
C8	C9	N2	C10	178.8°	90.0°
C8	C9	S2	C12	179.1°	90.0°
C9	C8	N1	C7	86.2°	90.0°
C8	C9	S2	N2	179.5°	90.0°
H12	C8	N1	C7	154.0°	90.0°
H12	C8	C9	S2	61.6°	90.0°
H12	C8	C9	N2	118.9°	90.0°
H13	C8	N1	C7	33.6°	90.0°
H13	C8	C9	S2	58.8°	90.0°
H13	C8	C9	N2	120.7°	90.0°
N2	C10	C11	C12	180.0°	90.0°
N2	C10	C12	S2	0.5°	90.0°
N2	C10	C12	H14	179.5°	90.0°
C10	N2	C9	S2	0.7°	90.0°
N2	C10	C11	S3	155.7°	90.0°
N2	C10	C11	N3	4.7°	90.0°
C11	C10	C12	S2	179.5°	90.0°
C11	C10	C12	H14	0.5°	90.0°
C10	C11	N3	C15	165.3°	90.0°
C10	C11	N3	H20	74.2°	90.0°
C10	C11	S3	C13	178.1°	90.0°
C11	C10	N2	C9	179.2°	90.0°
C10	C11	S3	N3	161.7°	90.0°
C10	C12	S2	H14	180.0°	90.0°
C10	C12	S2	C9	0.1°	90.0°
C12	C10	N2	C9	0.8°	90.0°
C12	C10	C11	S3	24.3°	90.0°
C12	C10	C11	N3	175.4°	90.0°
C12	S2	C9	N2	0.4°	90.0°
H14	C12	S2	C9	179.9°	90.0°
H15	C13	H16	C15	123.2°	90.0°
H15	C13	H16	S3	123.2°	90.0°
H15	C13	C15	S3	118.9°	90.0°
H15	C13	C15	C14	28.2°	90.0°
H15	C13	C15	C16	93.9°	90.0°
H15	C13	C15	N3	142.1°	90.0°
H15	C13	S3	C11	140.6°	90.0°
H16	C13	C15	S3	118.9°	90.0°
H16	C13	C15	C14	150.3°	90.0°
H16	C13	C15	C16	28.3°	90.0°
H16	C13	C15	N3	95.8°	90.0°
H16	C13	S3	C11	97.2°	90.0°
O3	C14	C15	C13	50.2°	90.0°
O3	C14	C15	N4	174.0°	90.0°
O3	C14	C15	C16	71.6°	90.0°
O3	C14	C15	N3	168.0°	90.0°
O3	C14	N4	C17	4.3°	90.0°
O3	C14	N4	H21	175.7°	90.0°
C13	C15	C14	C16	121.8°	90.0°
C13	C15	C14	N3	117.8°	90.0°
C13	C15	C16	N3	123.4°	90.0°
C13	C15	C16	H17	180.0°	90.0°
C13	C15	C16	H18	60.0°	90.0°
C13	C15	C16	H19	60.0°	90.0°
C13	C15	N3	H20	106.8°	90.0°
C15	C13	S3	C11	21.7°	90.0°
C13	C15	N3	C11	13.7°	90.0°
C13	C15	C14	N4	135.8°	90.0°
C14	C15	C16	N3	116.0°	90.0°
C14	C15	C16	H17	59.3°	90.0°
C14	C15	C16	H18	179.3°	90.0°
C14	C15	C16	H19	60.7°	90.0°
C14	C15	N3	H20	136.6°	90.0°
C14	C15	C13	S3	90.7°	90.0°
C15	C14	N4	C17	178.3°	90.0°
C15	C14	N4	H21	1.6°	90.0°
C14	C15	N3	C11	102.9°	90.0°
C15	C16	H17	H18	120.0°	90.0°
C15	C16	H17	H19	120.0°	90.0°
C15	C16	H18	H19	120.0°	90.0°
C16	C15	N3	H20	16.7°	90.0°
C16	C15	C13	S3	147.2°	90.0°
C16	C15	N3	C11	137.2°	90.0°
C16	C15	C14	N4	102.4°	90.0°
H17	C16	H18	H19	120.0°	90.0°
H17	C16	C15	N3	56.6°	90.0°
H18	C16	C15	N3	63.4°	90.0°
H19	C16	C15	N3	176.6°	90.0°
C15	N3	H20	C11	123.0°	90.0°
N3	C15	C13	S3	23.2°	90.0°
C15	N3	C11	S3	3.9°	90.0°
N3	C15	C14	N4	18.0°	90.0°
H20	N3	C11	S3	124.4°	90.0°
C13	S3	C11	N3	16.4°	90.0°
C17	N4	H21	C14	180.0°	90.0°
N4	C17	C18	C19	121.6°	90.0°
N4	C17	C18	H22	119.3°	90.0°
N4	C17	C19	H22	121.1°	90.0°
N4	C17	C18	O4	179.2°	90.0°
N4	C17	C19	C20	67.5°	90.0°
N4	C17	C19	C21	54.6°	90.0°
N4	C17	C19	H23	172.4°	90.0°
N4	C17	C18	O1	20.5°	90.0°
H21	N4	C17	C18	27.0°	90.0°
H21	N4	C17	C19	93.6°	90.0°
H21	N4	C17	H22	145.8°	90.0°
C18	C17	C19	H22	119.1°	90.0°
C17	C18	O4	O1	157.1°	90.0°
C18	C17	C19	C20	172.7°	90.0°
C18	C17	C19	C21	65.2°	90.0°
C18	C17	C19	H23	52.7°	90.0°
C18	C17	N4	C14	153.0°	90.0°
C19	C17	C18	O4	57.6°	90.0°
C17	C19	C20	C21	121.7°	90.0°
C17	C19	C20	H23	120.1°	90.0°
C17	C19	C21	H23	117.9°	90.0°
C17	C19	C20	H24	180.0°	90.0°
C17	C19	C20	H25	60.0°	90.0°
C17	C19	C20	H26	60.0°	90.0°
C17	C19	C21	H27	180.0°	90.0°
C17	C19	C21	H28	60.0°	90.0°
C17	C19	C21	H29	60.0°	90.0°
C19	C17	C18	O1	101.1°	90.0°
C19	C17	N4	C14	86.4°	90.0°
H22	C17	C18	O4	61.5°	90.0°
H22	C17	C19	C20	53.6°	90.0°
H22	C17	C19	C21	175.7°	90.0°
H22	C17	C19	H23	66.5°	90.0°
H22	C17	C18	O1	139.8°	90.0°
H22	C17	N4	C14	34.2°	90.0°
C20	C19	C21	H23	118.2°	90.0°
C19	C20	H24	H25	120.0°	90.0°
C19	C20	H24	H26	120.0°	90.0°
C19	C20	H25	H26	120.0°	90.0°
C20	C19	C21	H27	56.0°	90.0°
C20	C19	C21	H28	64.0°	90.0°
C20	C19	C21	H29	176.0°	90.0°
C21	C19	C20	H24	58.3°	90.0°
C21	C19	C20	H25	178.3°	90.0°
C21	C19	C20	H26	61.8°	90.0°
C19	C21	H27	H28	120.0°	90.0°
C19	C21	H27	H29	120.0°	90.0°
C19	C21	H28	H29	120.0°	90.0°
H23	C19	C20	H24	59.9°	90.0°
H23	C19	C20	H25	60.1°	90.0°
H23	C19	C20	H26	180.0°	90.0°
H23	C19	C21	H27	62.2°	90.0°
H23	C19	C21	H28	177.9°	90.0°
H23	C19	C21	H29	57.9°	90.0°
H24	C20	H25	H26	120.0°	90.0°
H27	C21	H28	H29	120.0°	90.0°

Release date:	2012-12-12
Last modified:	2023-11-03
Processing site:	PDBE