PRD_000315

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	0.00Å
C1	C2	sing	1.51Å	0.00Å
C2	C3	sing	1.53Å	0.00Å
C2	H1	sing	1.09Å	0.00Å
C2	H2	sing	1.09Å	0.00Å
C3	C4	sing	1.51Å	0.00Å
C3	H3	sing	1.09Å	0.00Å
C3	H4	sing	1.09Å	0.00Å
C4	O2	doub	1.21Å	0.00Å
C4	O3	sing	1.34Å	0.00Å
O3	C5	sing	1.45Å	0.00Å
C5	H5	sing	1.09Å	0.00Å
C5	H6	sing	1.09Å	0.00Å
C5	H7	sing	1.09Å	0.00Å
N1	C6	sing	1.46Å	1.45Å
N1	H8	sing	0.97Å	1.00Å
C6	C7	sing	1.51Å	1.52Å
C6	C8	sing	1.53Å	1.53Å
C6	H9	sing	1.09Å	1.10Å
C7	O4	doub	1.21Å	1.23Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
N2	C9	sing	1.46Å	1.45Å
N2	H13	sing	0.97Å	1.00Å
C9	C10	sing	1.51Å	1.52Å
C9	C11	sing	1.53Å	1.50Å
C9	H14	sing	1.09Å	1.10Å
C10	O5	doub	1.21Å	1.24Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
C11	H17	sing	1.09Å	1.10Å
N3	C12	sing	1.47Å	1.47Å
N3	C16	sing	1.47Å	1.46Å
C12	C13	sing	1.51Å	1.53Å
C12	C14	sing	1.54Å	1.51Å
C12	H18	sing	1.09Å	1.10Å
C13	O6	doub	1.21Å	1.24Å
C14	C15	sing	1.55Å	1.49Å
C14	H19	sing	1.09Å	1.10Å
C14	H20	sing	1.09Å	1.10Å
C15	C16	sing	1.55Å	1.53Å
C15	H21	sing	1.09Å	1.10Å
C15	H22	sing	1.09Å	1.10Å
C16	H23	sing	1.09Å	1.10Å
C16	H24	sing	1.09Å	1.10Å
N4	C17	sing	1.46Å	1.44Å
N4	H25	sing	0.97Å	1.00Å
C17	C18	sing	1.53Å	1.54Å
C17	B1	sing	1.57Å	1.56Å
C17	H26	sing	1.09Å	1.10Å
C18	C19	sing	1.51Å	1.51Å
C18	H27	sing	1.09Å	1.10Å
C18	H28	sing	1.09Å	1.10Å
C19	C20	doub	1.38Å	1.38Å	Aromatic
C19	C21	sing	1.38Å	1.40Å	Aromatic
C20	C22	sing	1.38Å	1.40Å	Aromatic
C20	H29	sing	1.08Å	1.08Å
C21	C23	doub	1.38Å	1.39Å	Aromatic
C21	H30	sing	1.08Å	1.08Å
C22	C24	doub	1.38Å	1.40Å	Aromatic
C22	H31	sing	1.08Å	1.08Å
C23	C24	sing	1.38Å	1.39Å	Aromatic
C23	H32	sing	1.08Å	1.08Å
C24	H33	sing	1.08Å	1.08Å
B1	O7	sing	1.42Å	1.44Å
B1	O8	sing	1.42Å	1.42Å
O7	H34	sing	0.97Å	0.95Å
O8	H35	sing	0.97Å	0.95Å
C1	N1	sing	1.35Å	47.78Å
C13	N4	sing	1.35Å	1.33Å
C7	N2	sing	1.35Å	1.32Å
C10	N3	sing	1.35Å	1.36Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	90.0°	120.0°
O1	C1	N1	90.0°	120.0°
C1	C2	C3	90.0°	109.4°
C1	C2	H1	90.0°	109.5°
C1	C2	H2	90.0°	109.5°
C2	C1	N1	90.0°	120.0°
C3	C2	H1	90.0°	109.5°
C3	C2	H2	90.0°	109.4°
C2	C3	C4	90.0°	109.5°
C2	C3	H3	90.0°	109.5°
C2	C3	H4	90.0°	109.5°
H1	C2	H2	90.0°	109.5°
C4	C3	H3	90.0°	109.5°
C4	C3	H4	90.0°	109.4°
C3	C4	O2	90.0°	120.0°
C3	C4	O3	90.0°	120.0°
H3	C3	H4	90.0°	109.5°
O2	C4	O3	90.0°	120.0°
C4	O3	C5	90.0°	117.0°
O3	C5	H5	90.0°	109.5°
O3	C5	H6	90.0°	109.5°
O3	C5	H7	90.0°	109.4°
H5	C5	H6	90.0°	109.5°
H5	C5	H7	90.0°	109.4°
H6	C5	H7	90.0°	109.5°
C6	N1	H8	157.6°	120.0°
N1	C6	C7	102.4°	109.5°
N1	C6	C8	112.9°	109.5°
N1	C6	H9	111.7°	109.5°
C6	N1	C1	44.9°	120.0°
H8	N1	C1	157.5°	120.0°
C7	C6	C8	108.2°	109.5°
C7	C6	H9	110.8°	109.5°
C6	C7	O4	117.6°	120.0°
C6	C7	N2	118.4°	120.0°
C8	C6	H9	110.5°	109.4°
C6	C8	H10	109.5°	109.5°
C6	C8	H11	109.5°	109.5°
C6	C8	H12	109.4°	109.5°
O4	C7	N2	123.9°	120.0°
H10	C8	H11	109.5°	109.5°
H10	C8	H12	109.5°	109.4°
H11	C8	H12	109.5°	109.5°
C9	N2	H13	118.9°	120.0°
N2	C9	C10	106.5°	109.5°
N2	C9	C11	108.6°	109.4°
N2	C9	H14	111.1°	109.4°
C9	N2	C7	122.2°	120.0°
H13	N2	C7	118.9°	120.0°
C10	C9	C11	110.1°	109.5°
C10	C9	H14	110.1°	109.5°
C9	C10	O5	116.6°	120.0°
C9	C10	N3	122.1°	120.0°
C11	C9	H14	110.4°	109.5°
C9	C11	H15	109.5°	109.5°
C9	C11	H16	109.4°	109.5°
C9	C11	H17	109.5°	109.5°
O5	C10	N3	121.2°	120.0°
H15	C11	H16	109.5°	109.5°
H15	C11	H17	109.5°	109.5°
H16	C11	H17	109.5°	109.5°
C12	N3	C16	108.6°	108.7°
N3	C12	C13	111.3°	109.9°
N3	C12	C14	105.6°	107.3°
N3	C12	H18	110.0°	109.9°
C12	N3	C10	125.1°	125.7°
N3	C16	C15	102.3°	104.7°
N3	C16	H23	111.2°	110.3°
N3	C16	H24	111.2°	110.4°
C16	N3	C10	125.6°	125.7°
C13	C12	C14	111.2°	109.9°
C13	C12	H18	109.2°	109.8°
C12	C13	O6	120.3°	120.0°
C12	C13	N4	117.4°	120.0°
C14	C12	H18	109.5°	110.0°
C12	C14	C15	105.1°	102.9°
C12	C14	H19	110.6°	110.7°
C12	C14	H20	110.5°	110.7°
O6	C13	N4	122.3°	120.0°
C15	C14	H19	110.5°	110.7°
C15	C14	H20	110.6°	110.8°
C14	C15	C16	102.3°	101.5°
C14	C15	H21	111.2°	111.0°
C14	C15	H22	111.2°	110.9°
H19	C14	H20	109.5°	110.8°
C16	C15	H21	111.2°	111.2°
C16	C15	H22	111.3°	110.9°
C15	C16	H23	111.2°	110.5°
C15	C16	H24	111.2°	110.4°
H21	C15	H22	109.5°	110.9°
H23	C16	H24	109.5°	110.4°
C17	N4	H25	118.0°	120.0°
N4	C17	C18	107.2°	109.4°
N4	C17	B1	110.8°	109.5°
N4	C17	H26	109.6°	109.5°
C17	N4	C13	124.1°	120.0°
H25	N4	C13	117.9°	120.0°
C18	C17	B1	112.9°	109.4°
C18	C17	H26	108.2°	109.5°
C17	C18	C19	113.9°	109.5°
C17	C18	H27	108.4°	109.5°
C17	C18	H28	108.4°	109.5°
B1	C17	H26	108.1°	109.5°
C17	B1	O7	106.5°	120.0°
C17	B1	O8	105.2°	120.0°
C19	C18	H27	108.4°	109.4°
C19	C18	H28	108.4°	109.5°
C18	C19	C20	117.7°	120.0°
C18	C19	C21	122.3°	120.0°
H27	C18	H28	109.5°	109.4°
C20	C19	C21	120.0°	120.0°
C19	C20	C22	119.1°	120.0°
C19	C20	H29	120.5°	120.0°
C19	C21	C23	120.9°	120.0°
C19	C21	H30	119.6°	120.0°
C22	C20	H29	120.5°	120.0°
C20	C22	C24	121.0°	120.0°
C20	C22	H31	119.5°	120.0°
C23	C21	H30	119.6°	120.1°
C21	C23	C24	119.4°	120.0°
C21	C23	H32	120.3°	120.0°
C24	C22	H31	119.5°	120.0°
C22	C24	C23	119.6°	120.0°
C22	C24	H33	120.2°	120.0°
C24	C23	H32	120.3°	120.0°
C23	C24	H33	120.2°	120.0°
O7	B1	O8	102.7°	120.0°
B1	O7	H34	109.5°	114.0°
B1	O8	H35	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	N1	90.0°	179.8°
O1	C1	C2	C3	90.0°	0.0°
O1	C1	C2	H1	90.0°	120.0°
O1	C1	C2	H2	90.0°	119.9°
O1	C1	N1	C6	90.0°	0.1°
O1	C1	N1	H8	90.0°	180.0°
C1	C2	C3	H1	90.0°	120.0°
C1	C2	C3	H2	90.0°	120.0°
C1	C2	H1	H2	90.0°	120.1°
C1	C2	C3	C4	90.0°	180.0°
C1	C2	C3	H3	90.0°	60.0°
C1	C2	C3	H4	90.0°	60.0°
C2	C1	N1	C6	90.0°	179.7°
C2	C1	N1	H8	90.0°	0.2°
C3	C2	H1	H2	90.0°	120.0°
C2	C3	C4	H3	90.0°	120.0°
C2	C3	C4	H4	90.0°	120.0°
C2	C3	H3	H4	90.0°	120.0°
C2	C3	C4	O2	90.0°	0.1°
C2	C3	C4	O3	90.0°	180.0°
C3	C2	C1	N1	90.0°	179.8°
H1	C2	C3	C4	90.0°	59.9°
H1	C2	C3	H3	90.0°	180.0°
H1	C2	C3	H4	90.0°	60.0°
H1	C2	C1	N1	90.0°	59.8°
H2	C2	C3	C4	90.0°	60.1°
H2	C2	C3	H3	90.0°	59.9°
H2	C2	C3	H4	90.0°	180.0°
H2	C2	C1	N1	90.0°	60.3°
C4	C3	H3	H4	90.0°	120.0°
C3	C4	O2	O3	90.0°	179.9°
C3	C4	O3	C5	90.0°	179.9°
H3	C3	C4	O2	90.0°	120.0°
H3	C3	C4	O3	90.0°	60.0°
H4	C3	C4	O2	90.0°	120.0°
H4	C3	C4	O3	90.0°	60.0°
O2	C4	O3	C5	90.0°	0.0°
C4	O3	C5	H5	90.0°	60.0°
C4	O3	C5	H6	90.0°	180.0°
C4	O3	C5	H7	90.0°	60.0°
O3	C5	H5	H6	90.0°	120.1°
O3	C5	H5	H7	90.0°	119.9°
O3	C5	H6	H7	90.0°	120.0°
H5	C5	H6	H7	90.0°	120.0°
C6	N1	H8	C1	179.9°	179.9°
N1	C6	C7	C8	119.5°	120.0°
N1	C6	C7	H9	119.2°	120.1°
N1	C6	C8	H9	126.0°	120.0°
N1	C6	C7	O4	30.3°	0.0°
N1	C6	C8	H10	180.0°	60.0°
N1	C6	C8	H11	60.0°	60.0°
N1	C6	C8	H12	60.0°	179.9°
N1	C6	C7	N2	146.3°	180.0°
H8	N1	C6	C7	146.3°	25.0°
H8	N1	C6	C8	30.2°	95.0°
H8	N1	C6	H9	95.1°	145.0°
C7	C6	C8	H9	121.4°	120.0°
C6	C7	O4	N2	176.4°	180.0°
C7	C6	C8	H10	67.4°	180.0°
C7	C6	C8	H11	172.6°	60.0°
C7	C6	C8	H12	52.6°	60.0°
C6	C7	N2	C9	178.2°	180.0°
C6	C7	N2	H13	1.8°	0.0°
C7	C6	N1	C1	33.8°	155.0°
C8	C6	C7	O4	89.2°	120.0°
C6	C8	H10	H11	120.0°	120.0°
C6	C8	H10	H12	120.0°	120.0°
C6	C8	H11	H12	120.0°	120.0°
C8	C6	N1	C1	149.8°	85.0°
C8	C6	C7	N2	94.2°	60.0°
H9	C6	C7	O4	149.5°	120.1°
H9	C6	C8	H10	54.0°	60.0°
H9	C6	C8	H11	66.0°	180.0°
H9	C6	C8	H12	174.0°	59.9°
H9	C6	N1	C1	84.8°	34.9°
H9	C6	C7	N2	27.1°	60.0°
O4	C7	N2	C9	1.8°	0.0°
O4	C7	N2	H13	178.2°	179.9°
H10	C8	H11	H12	120.0°	120.0°
C9	N2	H13	C7	180.0°	179.9°
N2	C9	C10	C11	117.5°	120.0°
N2	C9	C10	H14	120.6°	120.0°
N2	C9	C11	H14	122.0°	119.9°
N2	C9	C10	O5	26.9°	25.3°
N2	C9	C11	H15	180.0°	65.0°
N2	C9	C11	H16	60.0°	175.0°
N2	C9	C11	H17	60.0°	54.9°
N2	C9	C10	N3	150.4°	154.6°
H13	N2	C9	C10	44.7°	24.9°
H13	N2	C9	C11	73.9°	95.1°
H13	N2	C9	H14	164.6°	145.0°
C10	C9	C11	H14	121.7°	120.1°
C9	C10	O5	N3	177.2°	180.0°
C10	C9	C11	H15	63.8°	55.0°
C10	C9	C11	H16	176.2°	65.0°
C10	C9	C11	H17	56.3°	175.0°
C9	C10	N3	C12	179.8°	175.4°
C9	C10	N3	C16	10.0°	4.4°
C10	C9	N2	C7	135.3°	155.0°
C11	C9	C10	O5	90.7°	94.7°
C9	C11	H15	H16	120.0°	120.0°
C9	C11	H15	H17	120.0°	120.0°
C9	C11	H16	H17	120.0°	120.0°
C11	C9	N2	C7	106.2°	85.0°
C11	C9	C10	N3	92.1°	85.4°
H14	C9	C10	O5	147.4°	145.3°
H14	C9	C11	H15	58.0°	175.1°
H14	C9	C11	H16	62.0°	55.1°
H14	C9	C11	H17	178.0°	65.0°
H14	C9	N2	C7	15.4°	35.0°
H14	C9	C10	N3	29.8°	34.7°
O5	C10	N3	C12	3.1°	4.6°
O5	C10	N3	C16	172.9°	175.7°
H15	C11	H16	H17	120.0°	120.0°
C12	N3	C16	C10	171.2°	179.8°
N3	C12	C13	C14	117.4°	117.8°
N3	C12	C13	H18	121.7°	121.0°
N3	C12	C14	H18	118.4°	119.5°
N3	C12	C13	O6	35.7°	0.0°
N3	C12	C14	C15	16.6°	22.2°
N3	C12	C14	H19	102.7°	140.5°
N3	C12	C14	H20	135.9°	96.2°
C12	N3	C16	C15	30.6°	24.4°
C12	N3	C16	H23	149.4°	94.5°
C12	N3	C16	H24	88.2°	143.2°
N3	C12	C13	N4	145.2°	180.0°
C16	N3	C12	C13	111.4°	120.7°
C16	N3	C12	C14	9.3°	1.3°
C16	N3	C12	H18	127.4°	118.3°
N3	C16	C15	C14	39.9°	37.3°
N3	C16	C15	H23	118.8°	118.8°
N3	C16	C15	H24	118.8°	118.8°
N3	C16	C15	H21	158.7°	80.8°
N3	C16	C15	H22	78.9°	155.2°
N3	C16	H23	H24	123.3°	122.3°
C13	C12	C14	H18	120.7°	121.1°
C12	C13	O6	N4	179.1°	180.0°
C13	C12	C14	C15	137.4°	97.2°
C13	C12	C14	H19	18.1°	21.1°
C13	C12	C14	H20	103.3°	144.4°
C12	C13	N4	C17	180.0°	180.0°
C12	C13	N4	H25	0.0°	0.0°
C13	C12	N3	C10	59.8°	59.5°
C14	C12	C13	O6	81.7°	117.8°
C12	C14	C15	H19	119.3°	118.3°
C12	C14	C15	H20	119.3°	118.4°
C12	C14	H19	H20	122.0°	123.2°
C12	C14	C15	C16	34.7°	35.7°
C12	C14	C15	H21	153.5°	82.6°
C12	C14	C15	H22	84.2°	153.6°
C14	C12	C13	N4	97.4°	62.2°
C14	C12	N3	C10	179.5°	178.9°
H18	C12	C13	O6	157.4°	121.0°
H18	C12	C14	C15	101.9°	141.7°
H18	C12	C14	H19	138.8°	100.0°
H18	C12	C14	H20	17.5°	23.3°
H18	C12	C13	N4	23.5°	59.0°
H18	C12	N3	C10	61.4°	61.5°
O6	C13	N4	C17	0.9°	0.0°
O6	C13	N4	H25	179.1°	180.0°
C15	C14	H19	H20	122.0°	123.3°
C14	C15	C16	H21	118.8°	118.2°
C14	C15	C16	H22	118.8°	117.9°
C14	C15	H21	H22	123.3°	123.8°
C14	C15	C16	H23	158.7°	81.5°
C14	C15	C16	H24	78.9°	156.1°
H19	C14	C15	C16	84.6°	154.0°
H19	C14	C15	H21	34.2°	35.7°
H19	C14	C15	H22	156.5°	88.1°
H20	C14	C15	C16	154.0°	82.7°
H20	C14	C15	H21	87.2°	159.0°
H20	C14	C15	H22	35.1°	35.2°
C16	C15	H21	H22	123.4°	123.9°
C15	C16	H23	H24	123.3°	122.4°
C15	C16	N3	C10	158.3°	155.8°
H21	C15	C16	H23	82.4°	160.3°
H21	C15	C16	H24	39.9°	37.9°
H22	C15	C16	H23	39.9°	36.4°
H22	C15	C16	H24	162.3°	86.0°
H23	C16	N3	C10	39.4°	85.3°
H24	C16	N3	C10	82.9°	37.0°
C17	N4	H25	C13	180.0°	180.0°
N4	C17	C18	B1	122.3°	120.0°
N4	C17	C18	H26	118.1°	120.0°
N4	C17	B1	H26	120.0°	120.1°
N4	C17	C18	C19	80.6°	180.0°
N4	C17	C18	H27	40.0°	60.1°
N4	C17	C18	H28	158.8°	59.9°
N4	C17	B1	O7	175.1°	150.0°
N4	C17	B1	O8	66.5°	30.0°
H25	N4	C17	C18	58.0°	45.0°
H25	N4	C17	B1	65.6°	74.9°
H25	N4	C17	H26	175.2°	165.0°
C18	C17	B1	H26	119.7°	120.0°
C17	C18	C19	H27	120.7°	120.0°
C17	C18	C19	H28	120.6°	120.1°
C17	C18	H27	H28	118.0°	120.1°
C17	C18	C19	C20	161.4°	90.0°
C17	C18	C19	C21	18.2°	90.3°
C18	C17	B1	O7	64.6°	90.0°
C18	C17	B1	O8	173.2°	90.0°
C18	C17	N4	C13	122.0°	135.0°
B1	C17	C18	C19	157.1°	60.0°
B1	C17	C18	H27	82.2°	180.0°
B1	C17	C18	H28	36.5°	60.0°
C17	B1	O7	O8	110.4°	180.0°
C17	B1	O7	H34	180.0°	0.0°
C17	B1	O8	H35	180.0°	0.0°
B1	C17	N4	C13	114.4°	105.0°
H26	C17	C18	C19	37.5°	60.0°
H26	C17	C18	H27	158.1°	60.0°
H26	C17	C18	H28	83.2°	180.0°
H26	C17	B1	O7	55.1°	30.0°
H26	C17	B1	O8	53.5°	150.0°
H26	C17	N4	C13	4.8°	15.0°
C19	C18	H27	H28	118.0°	119.9°
C18	C19	C20	C21	179.7°	179.7°
C18	C19	C20	C22	179.3°	180.0°
C18	C19	C20	H29	0.7°	0.0°
C18	C19	C21	C23	179.4°	180.0°
C18	C19	C21	H30	0.7°	0.1°
H27	C18	C19	C20	77.9°	30.0°
H27	C18	C19	C21	102.5°	149.7°
H28	C18	C19	C20	40.8°	149.9°
H28	C18	C19	C21	138.9°	29.8°
C19	C20	C22	H29	180.0°	180.0°
C20	C19	C21	C23	0.3°	0.3°
C20	C19	C21	H30	179.7°	179.7°
C19	C20	C22	C24	0.1°	0.0°
C19	C20	C22	H31	179.9°	179.9°
C21	C19	C20	C22	0.4°	0.3°
C21	C19	C20	H29	179.6°	179.7°
C19	C21	C23	H30	180.0°	179.9°
C19	C21	C23	C24	0.0°	0.0°
C19	C21	C23	H32	179.9°	180.0°
C20	C22	C24	H31	180.0°	179.9°
C20	C22	C24	C23	0.2°	0.3°
C20	C22	C24	H33	179.8°	180.0°
H29	C20	C22	C24	179.9°	180.0°
H29	C20	C22	H31	0.1°	0.1°
C21	C23	C24	C22	0.3°	0.3°
C21	C23	C24	H32	180.0°	180.0°
C21	C23	C24	H33	179.7°	180.0°
H30	C21	C23	C24	180.0°	179.9°
H30	C21	C23	H32	0.0°	0.1°
C22	C24	C23	H33	180.0°	179.8°
C22	C24	C23	H32	179.7°	179.7°
H31	C22	C24	C23	179.8°	179.8°
H31	C22	C24	H33	0.2°	0.0°
H32	C23	C24	H33	0.3°	0.0°
O7	B1	O8	H35	68.7°	180.0°
O8	B1	O7	H34	69.6°	180.0°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE