PRD_002204

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	O4	sing	1.43Å	1.43Å
C9	C10	sing	1.53Å	1.42Å
C9	C1	sing	1.53Å	1.54Å
O1	C1	sing	1.43Å	1.40Å
O4	C10	sing	1.43Å	1.46Å
C1	C2	sing	1.53Å	1.54Å
C1	O3	sing	1.43Å	1.43Å
C2	C3	sing	1.53Å	1.53Å
C8	O2	doub	1.21Å	1.22Å
C8	C7	sing	1.51Å	1.52Å
C3	C4	sing	1.53Å	1.55Å
C4	C5	sing	1.53Å	1.56Å
C5	C6	sing	1.53Å	1.55Å
C6	C7	sing	1.53Å	1.53Å
C7	N1	sing	1.48Å	1.42Å
O1	H1	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.10Å	1.10Å
N1	H13	sing	0.98Å	1.00Å
O3	H14	sing	0.97Å	0.95Å
C9	H15	sing	1.09Å	1.10Å
C10	H16	sing	1.09Å	1.10Å
C10	H17	sing	1.09Å	1.10Å
N2	C11	sing	1.46Å	1.56Å
N2	C14	sing	1.46Å	1.28Å
C11	C12	sing	1.53Å	1.54Å
C11	C15	sing	1.52Å	1.38Å
C11	H18	sing	1.08Å	1.10Å
C12	C13	sing	1.54Å	1.31Å
C12	H19	sing	1.09Å	1.10Å
C12	H20	sing	1.09Å	1.10Å
C13	C14	sing	1.53Å	1.60Å
C13	H21	sing	1.09Å	1.10Å
C13	H22	sing	1.09Å	1.10Å
C14	H23	sing	1.09Å	1.10Å
C14	H24	sing	1.09Å	1.10Å
C15	O5	doub	1.21Å	1.24Å
N3	C16	sing	1.48Å	1.44Å
N3	H25	sing	0.98Å	1.00Å
C16	C17	sing	1.51Å	1.52Å
C16	C18	sing	1.53Å	1.52Å
C16	H26	sing	1.09Å	1.10Å
C17	O6	doub	1.22Å	1.24Å
C18	H27	sing	1.09Å	1.10Å
C18	H28	sing	1.09Å	1.10Å
C18	H29	sing	1.09Å	1.10Å
N4	C19	sing	1.48Å	1.41Å
N4	H30	sing	0.98Å	1.00Å
C19	C20	sing	1.52Å	1.52Å
C19	C21	sing	1.51Å	1.52Å
C19	H31	sing	1.10Å	1.10Å
C20	H32	sing	1.09Å	1.10Å
C20	H33	sing	1.09Å	1.10Å
C20	H34	sing	1.09Å	1.10Å
C21	O7	doub	1.22Å	1.23Å
N1	C21	sing	1.36Å	1.43Å
C8	N2	sing	1.35Å	1.46Å
C15	N3	sing	1.36Å	1.45Å
C17	N4	sing	1.35Å	1.44Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C9	C10	61.5°	57.6°
O4	C9	C1	112.2°	117.8°
C9	O4	C10	59.1°	64.8°
O4	C9	H15	120.0°	117.8°
C10	C9	C1	113.0°	117.8°
C9	C10	O4	59.4°	57.7°
C10	C9	H15	120.2°	117.8°
C9	C10	H16	120.1°	117.8°
C9	C10	H17	120.1°	117.8°
C9	C1	O1	106.2°	109.5°
C9	C1	C2	102.8°	109.5°
C9	C1	O3	115.1°	109.4°
C1	C9	H15	117.7°	115.8°
O1	C1	C2	111.9°	109.5°
O1	C1	O3	111.0°	109.5°
C1	O1	H1	109.5°	114.0°
O4	C10	H16	120.1°	117.8°
O4	C10	H17	120.1°	117.8°
C2	C1	O3	109.6°	109.4°
C1	C2	C3	112.9°	109.5°
C1	C2	H2	108.6°	109.5°
C1	C2	H3	108.6°	109.4°
C1	O3	H14	109.5°	114.0°
C2	C3	C4	110.2°	109.5°
C3	C2	H2	108.6°	109.5°
C3	C2	H3	108.6°	109.5°
C2	C3	H4	109.3°	109.5°
C2	C3	H5	109.3°	109.5°
O2	C8	C7	118.0°	119.5°
O2	C8	N2	117.3°	119.1°
C8	C7	C6	108.2°	110.8°
C8	C7	N1	117.7°	108.5°
C8	C7	H12	107.7°	108.8°
C7	C8	N2	124.6°	121.4°
C3	C4	C5	112.5°	109.5°
C4	C3	H4	109.3°	109.5°
C4	C3	H5	109.3°	109.5°
C3	C4	H6	108.7°	109.5°
C3	C4	H7	108.7°	109.5°
C4	C5	C6	109.4°	109.4°
C5	C4	H6	108.7°	109.5°
C5	C4	H7	108.7°	109.5°
C4	C5	H8	109.5°	109.5°
C4	C5	H9	109.5°	109.5°
C5	C6	C7	112.2°	109.5°
C6	C5	H8	109.5°	109.4°
C6	C5	H9	109.5°	109.5°
C5	C6	H10	108.8°	109.4°
C5	C6	H11	108.8°	109.5°
C6	C7	N1	106.4°	111.2°
C7	C6	H10	108.8°	109.5°
C7	C6	H11	108.8°	109.5°
C6	C7	H12	107.5°	108.6°
N1	C7	H12	108.9°	108.8°
C7	N1	H13	119.0°	119.6°
C7	N1	C21	122.1°	118.2°
H2	C2	H3	109.5°	109.4°
H4	C3	H5	109.5°	109.4°
H6	C4	H7	109.5°	109.4°
H8	C5	H9	109.5°	109.5°
H10	C6	H11	109.5°	109.5°
H13	N1	C21	119.0°	122.3°
H16	C10	H17	109.5°	115.7°
C11	N2	C14	107.6°	108.7°
N2	C11	C12	102.4°	108.5°
N2	C11	C15	110.1°	107.7°
N2	C11	H18	110.8°	110.9°
C11	N2	C8	128.1°	125.5°
N2	C14	C13	108.6°	107.7°
N2	C14	H23	109.7°	109.8°
N2	C14	H24	109.7°	109.8°
C14	N2	C8	124.3°	125.7°
C12	C11	C15	108.2°	109.3°
C12	C11	H18	111.1°	111.0°
C11	C12	C13	105.6°	106.1°
C11	C12	H19	110.4°	110.1°
C11	C12	H20	110.4°	110.2°
C15	C11	H18	113.7°	109.4°
C11	C15	O5	121.8°	121.5°
C11	C15	N3	117.6°	114.5°
C13	C12	H19	110.4°	110.1°
C13	C12	H20	110.5°	110.0°
C12	C13	C14	107.1°	105.4°
C12	C13	H21	110.0°	110.1°
C12	C13	H22	110.1°	110.5°
H19	C12	H20	109.4°	110.1°
C14	C13	H21	110.1°	110.1°
C14	C13	H22	110.1°	110.3°
C13	C14	H23	109.7°	109.7°
C13	C14	H24	109.7°	109.8°
H21	C13	H22	109.4°	110.3°
H23	C14	H24	109.5°	110.1°
O5	C15	N3	120.6°	124.0°
C16	N3	H25	117.7°	118.5°
N3	C16	C17	115.6°	103.0°
N3	C16	C18	108.5°	110.8°
N3	C16	H26	107.6°	110.7°
C16	N3	C15	124.6°	120.7°
H25	N3	C15	117.7°	120.8°
C17	C16	C18	111.4°	110.7°
C17	C16	H26	106.7°	110.5°
C16	C17	O6	116.7°	117.4°
C16	C17	N4	125.7°	122.0°
C18	C16	H26	106.6°	110.9°
C16	C18	H27	109.5°	109.5°
C16	C18	H28	109.5°	109.5°
C16	C18	H29	109.5°	109.5°
O6	C17	N4	117.6°	120.5°
H27	C18	H28	109.5°	109.4°
H27	C18	H29	109.5°	109.5°
H28	C18	H29	109.5°	109.5°
C19	N4	H30	117.3°	120.5°
N4	C19	C20	109.1°	112.5°
N4	C19	C21	108.2°	106.0°
N4	C19	H31	111.6°	109.0°
C19	N4	C17	125.4°	117.3°
H30	N4	C17	117.3°	122.2°
C20	C19	C21	107.8°	112.0°
C20	C19	H31	110.0°	108.9°
C19	C20	H32	109.5°	109.5°
C19	C20	H33	109.5°	109.5°
C19	C20	H34	109.4°	109.5°
C21	C19	H31	110.0°	108.2°
C19	C21	O7	121.8°	117.9°
C19	C21	N1	118.6°	120.5°
H32	C20	H33	109.4°	109.5°
H32	C20	H34	109.5°	109.4°
H33	C20	H34	109.5°	109.5°
O7	C21	N1	119.5°	121.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C9	C10	C1	103.7°	106.9°
O4	C9	C10	H15	110.1°	106.8°
O4	C9	C1	H15	145.6°	147.0°
O4	C9	C1	O1	103.2°	133.6°
O4	C9	C1	C2	139.1°	106.4°
O4	C9	C1	O3	20.0°	13.6°
O4	C9	C10	H16	109.3°	106.9°
O4	C9	C10	H17	109.3°	106.8°
C10	C9	C1	H15	147.1°	147.0°
C10	C9	C1	O1	170.4°	67.6°
C10	C9	C1	C2	71.9°	172.4°
C10	C9	C1	O3	47.2°	52.4°
C9	C10	H16	H17	145.1°	147.0°
C9	C1	O1	C2	111.5°	120.0°
C9	C1	O1	O3	125.7°	120.0°
C9	C1	C2	O3	122.8°	120.0°
C9	C1	C2	C3	177.5°	180.0°
C9	C1	O1	H1	180.0°	60.0°
C9	C1	C2	H2	57.0°	59.9°
C9	C1	C2	H3	62.0°	60.0°
C9	C1	O3	H14	180.0°	60.0°
C1	C9	C10	H16	5.6°	0.0°
C1	C9	C10	H17	147.0°	146.3°
O1	C1	C2	O3	123.6°	120.0°
O1	C1	C2	C3	63.9°	60.0°
O1	C1	C2	H2	56.6°	180.0°
O1	C1	C2	H3	175.6°	60.0°
O1	C1	O3	H14	59.4°	180.0°
O1	C1	C9	H15	42.4°	79.4°
O4	C10	H16	H17	145.0°	147.0°
C1	C2	C3	H2	120.5°	120.1°
C1	C2	C3	H3	120.5°	120.0°
C1	C2	C3	C4	178.3°	180.0°
C2	C1	O1	H1	68.5°	60.0°
C1	C2	H2	H3	118.4°	120.0°
C1	C2	C3	H4	61.6°	59.9°
C1	C2	C3	H5	58.2°	60.0°
C2	C1	O3	H14	64.8°	60.0°
C2	C1	C9	H15	75.3°	40.6°
O3	C1	C2	C3	59.6°	60.1°
O3	C1	O1	H1	54.2°	180.0°
O3	C1	C2	H2	179.8°	60.0°
O3	C1	C2	H3	60.9°	180.0°
O3	C1	C9	H15	165.6°	160.6°
C2	C3	C4	H4	120.1°	120.0°
C2	C3	C4	H5	120.1°	120.0°
C2	C3	C4	C5	162.0°	180.0°
C3	C2	H2	H3	118.4°	120.0°
C2	C3	H4	H5	119.6°	119.9°
C2	C3	C4	H6	41.5°	59.9°
C2	C3	C4	H7	77.5°	60.0°
O2	C8	C7	N2	178.2°	178.5°
O2	C8	C7	C6	98.0°	39.8°
O2	C8	C7	N1	141.5°	82.6°
O2	C8	C7	H12	18.0°	159.2°
O2	C8	N2	C11	179.3°	22.3°
O2	C8	N2	C14	0.7°	156.8°
C8	C7	C6	C5	66.0°	174.2°
C8	C7	C6	N1	127.4°	120.8°
C8	C7	C6	H12	116.1°	119.5°
C8	C7	N1	H12	122.8°	118.3°
C8	C7	C6	H10	54.4°	54.2°
C8	C7	C6	H11	173.6°	65.8°
C8	C7	N1	H13	117.4°	116.5°
C7	C8	N2	C11	1.2°	156.1°
C7	C8	N2	C14	177.5°	24.7°
C8	C7	N1	C21	62.6°	62.5°
C3	C4	C5	H6	120.5°	120.0°
C3	C4	C5	H7	120.5°	120.0°
C3	C4	C5	C6	175.1°	180.0°
C4	C3	C2	H2	57.8°	60.0°
C4	C3	C2	H3	61.2°	60.0°
C4	C3	H4	H5	119.7°	120.0°
C3	C4	H6	H7	118.6°	120.0°
C3	C4	C5	H8	55.1°	60.0°
C3	C4	C5	H9	64.9°	60.0°
C4	C5	C6	H8	120.0°	120.0°
C4	C5	C6	H9	120.0°	120.0°
C4	C5	C6	C7	177.7°	180.0°
C5	C4	C3	H4	77.9°	60.0°
C5	C4	C3	H5	41.9°	60.0°
C5	C4	H6	H7	118.6°	120.0°
C4	C5	H8	H9	120.0°	120.0°
C4	C5	C6	H10	61.9°	60.0°
C4	C5	C6	H11	57.3°	60.0°
C5	C6	C7	H10	120.4°	119.9°
C5	C6	C7	H11	120.4°	120.0°
C5	C6	C7	N1	166.6°	65.0°
C6	C5	C4	H6	64.4°	60.0°
C6	C5	C4	H7	54.6°	60.0°
C6	C5	H8	H9	120.1°	120.0°
C5	C6	H10	H11	118.7°	120.0°
C5	C6	C7	H12	50.0°	54.6°
C6	C7	N1	H12	115.7°	119.6°
C7	C6	C5	H8	57.7°	60.1°
C7	C6	C5	H9	62.3°	60.0°
C7	C6	H10	H11	118.8°	120.0°
C6	C7	N1	H13	4.1°	121.3°
C6	C7	N1	C21	175.9°	59.7°
C6	C7	C8	N2	80.2°	141.8°
N1	C7	C6	H10	73.0°	175.0°
N1	C7	C6	H11	46.2°	55.0°
C7	N1	H13	C21	180.0°	178.9°
C7	N1	C21	C19	178.8°	177.7°
C7	N1	C21	O7	3.3°	3.3°
N1	C7	C8	N2	40.3°	95.9°
H2	C2	C3	H4	177.9°	180.0°
H2	C2	C3	H5	62.3°	60.0°
H3	C2	C3	H4	58.9°	60.1°
H3	C2	C3	H5	178.7°	180.0°
H4	C3	C4	H6	161.6°	180.0°
H4	C3	C4	H7	42.6°	60.0°
H5	C3	C4	H6	78.6°	60.0°
H5	C3	C4	H7	162.4°	180.0°
H6	C4	C5	H8	175.6°	180.0°
H6	C4	C5	H9	55.6°	60.0°
H7	C4	C5	H8	65.4°	60.0°
H7	C4	C5	H9	174.6°	180.0°
H8	C5	C6	H10	178.1°	180.0°
H8	C5	C6	H11	62.7°	60.0°
H9	C5	C6	H10	58.1°	60.0°
H9	C5	C6	H11	177.2°	180.0°
H10	C6	C7	H12	170.5°	65.3°
H11	C6	C7	H12	70.4°	174.6°
H12	C7	N1	H13	119.8°	1.7°
H12	C7	N1	C21	60.2°	179.3°
H12	C7	C8	N2	163.8°	22.4°
H13	N1	C21	C19	1.2°	3.4°
H13	N1	C21	O7	176.7°	175.6°
H15	C9	C10	H16	140.6°	146.3°
H15	C9	C10	H17	0.8°	0.1°
C11	N2	C14	C8	178.9°	179.3°
N2	C11	C12	C15	116.3°	117.2°
N2	C11	C12	H18	118.3°	122.0°
N2	C11	C15	H18	125.0°	120.6°
N2	C11	C12	C13	29.6°	2.0°
N2	C11	C12	H19	89.8°	117.1°
N2	C11	C12	H20	149.0°	121.1°
C11	N2	C14	C13	5.9°	19.6°
C11	N2	C14	H23	113.9°	99.8°
C11	N2	C14	H24	125.8°	139.1°
N2	C11	C15	O5	30.0°	171.4°
N2	C11	C15	N3	148.1°	7.8°
C14	N2	C11	C12	20.8°	13.5°
C14	N2	C11	C15	94.1°	104.7°
C14	N2	C11	H18	139.2°	135.6°
N2	C14	C13	C12	13.9°	17.8°
N2	C14	C13	H23	119.9°	119.4°
N2	C14	C13	H24	119.9°	119.4°
N2	C14	C13	H21	133.5°	100.9°
N2	C14	C13	H22	105.7°	137.1°
N2	C14	H23	H24	120.4°	120.9°
C12	C11	C15	H18	123.9°	121.8°
C11	C12	C13	H19	119.4°	119.2°
C11	C12	C13	H20	119.4°	119.2°
C11	C12	H19	H20	121.7°	121.8°
C11	C12	C13	C14	26.5°	9.4°
C11	C12	C13	H21	146.2°	109.3°
C11	C12	C13	H22	93.1°	128.6°
C12	C11	C15	O5	81.2°	53.8°
C12	C11	N2	C8	158.1°	165.8°
C12	C11	C15	N3	100.7°	125.5°
C15	C11	C12	C13	86.7°	115.1°
C15	C11	C12	H19	153.9°	125.7°
C15	C11	C12	H20	32.8°	3.9°
C11	C15	O5	N3	178.1°	179.1°
C11	C15	N3	C16	177.5°	171.9°
C11	C15	N3	H25	2.5°	9.4°
C15	C11	N2	C8	87.0°	76.1°
H18	C11	C12	C13	147.9°	124.1°
H18	C11	C12	H19	28.5°	4.9°
H18	C11	C12	H20	92.7°	116.9°
H18	C11	C15	O5	154.9°	68.0°
H18	C11	N2	C8	39.6°	43.6°
H18	C11	C15	N3	23.2°	112.8°
C13	C12	H19	H20	121.8°	121.5°
C12	C13	C14	H21	119.6°	118.7°
C12	C13	C14	H22	119.6°	119.3°
C12	C13	H21	H22	121.1°	122.2°
C12	C13	C14	H23	133.8°	101.6°
C12	C13	C14	H24	106.0°	137.3°
H19	C12	C13	C14	92.9°	128.6°
H19	C12	C13	H21	26.8°	9.9°
H19	C12	C13	H22	147.5°	112.2°
H20	C12	C13	C14	145.9°	109.8°
H20	C12	C13	H21	94.4°	131.5°
H20	C12	C13	H22	26.3°	9.4°
C14	C13	H21	H22	121.1°	122.0°
C13	C14	H23	H24	120.4°	120.9°
C13	C14	N2	C8	173.0°	159.6°
H21	C13	C14	H23	106.6°	139.6°
H21	C13	C14	H24	13.7°	18.5°
H22	C13	C14	H23	14.1°	17.7°
H22	C13	C14	H24	134.4°	103.5°
H23	C14	N2	C8	67.2°	80.9°
H24	C14	N2	C8	53.1°	40.2°
O5	C15	N3	C16	4.3°	9.0°
O5	C15	N3	H25	175.7°	169.8°
C16	N3	H25	C15	180.0°	178.8°
N3	C16	C17	C18	124.5°	118.5°
N3	C16	C17	H26	119.6°	118.3°
N3	C16	C18	H26	115.6°	123.4°
N3	C16	C17	O6	129.0°	74.8°
N3	C16	C18	H27	180.0°	60.0°
N3	C16	C18	H28	60.0°	179.9°
N3	C16	C18	H29	60.0°	60.0°
N3	C16	C17	N4	51.9°	105.4°
H25	N3	C16	C17	135.6°	5.9°
H25	N3	C16	C18	9.6°	124.3°
H25	N3	C16	H26	105.4°	112.2°
C17	C16	C18	H26	116.0°	123.0°
C16	C17	O6	N4	179.2°	179.8°
C17	C16	C18	H27	51.6°	53.6°
C17	C16	C18	H28	171.6°	66.4°
C17	C16	C18	H29	68.4°	173.6°
C16	C17	N4	C19	0.3°	129.0°
C16	C17	N4	H30	179.7°	52.1°
C17	C16	N3	C15	44.4°	175.3°
C18	C16	C17	O6	106.5°	166.7°
C16	C18	H27	H28	120.0°	120.0°
C16	C18	H27	H29	120.0°	120.1°
C16	C18	H28	H29	120.0°	120.1°
C18	C16	N3	C15	170.4°	57.0°
C18	C16	C17	N4	72.6°	13.1°
H26	C16	C17	O6	9.4°	43.5°
H26	C16	C18	H27	64.4°	176.5°
H26	C16	C18	H28	55.6°	56.6°
H26	C16	C18	H29	175.6°	63.4°
H26	C16	N3	C15	74.6°	66.5°
H26	C16	C17	N4	171.4°	136.3°
O6	C17	N4	C19	179.5°	51.2°
O6	C17	N4	H30	0.5°	127.6°
H27	C18	H28	H29	120.0°	119.9°
C19	N4	H30	C17	180.0°	178.8°
N4	C19	C20	C21	117.3°	119.4°
N4	C19	C20	H31	122.8°	121.0°
N4	C19	C21	H31	122.2°	116.9°
N4	C19	C20	H32	180.0°	60.0°
N4	C19	C20	H33	60.0°	180.0°
N4	C19	C20	H34	60.0°	60.0°
N4	C19	C21	O7	37.8°	90.6°
N4	C19	C21	N1	140.0°	88.5°
H30	N4	C19	C20	34.7°	108.5°
H30	N4	C19	C21	82.3°	128.8°
H30	N4	C19	H31	156.5°	12.4°
C20	C19	C21	H31	120.0°	120.0°
C19	C20	H32	H33	120.0°	120.1°
C19	C20	H32	H34	120.0°	119.9°
C19	C20	H33	H34	120.0°	120.0°
C20	C19	C21	O7	80.0°	146.3°
C20	C19	C21	N1	102.2°	34.6°
C20	C19	N4	C17	145.3°	70.4°
C21	C19	C20	H32	62.7°	179.3°
C21	C19	C20	H33	57.3°	60.6°
C21	C19	C20	H34	177.3°	59.4°
C19	C21	O7	N1	177.8°	179.0°
C21	C19	N4	C17	97.7°	52.4°
H31	C19	C20	H32	57.3°	61.0°
H31	C19	C20	H33	177.2°	59.0°
H31	C19	C20	H34	62.8°	179.0°
H31	C19	C21	O7	160.0°	26.3°
H31	C19	C21	N1	17.8°	154.7°
H31	C19	N4	C17	23.5°	168.7°
H32	C20	H33	H34	120.0°	119.9°

Release date:	2016-07-27
Last modified:	2023-11-03
Processing site:	PDBE