PRD_002327

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.54Å
C1	C5	sing	1.51Å	1.53Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.53Å
C2	C4	sing	1.53Å	1.52Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C5	O1	doub	1.21Å	1.23Å
N1	C6	sing	1.47Å	1.46Å
N1	H10	sing	0.97Å	1.00Å
C6	C7	sing	1.51Å	1.53Å
C6	C8	sing	1.53Å	1.53Å
C6	H11	sing	1.09Å	1.10Å
C7	O2	doub	1.21Å	1.24Å
C8	C9	sing	1.51Å	1.51Å
C8	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C9	C10	doub	1.38Å	1.37Å	Aromatic
C9	C11	sing	1.38Å	1.39Å	Aromatic
C10	C12	sing	1.38Å	1.38Å	Aromatic
C10	H14	sing	1.08Å	1.08Å
C11	C13	doub	1.38Å	1.39Å	Aromatic
C11	H15	sing	1.08Å	1.08Å
C12	C14	doub	1.39Å	1.38Å	Aromatic
C12	H16	sing	1.08Å	1.08Å
C13	C14	sing	1.39Å	1.38Å	Aromatic
C13	H17	sing	1.08Å	1.08Å
C14	O3	sing	1.36Å	1.37Å
O3	H18	sing	0.97Å	0.95Å
O4	C15	sing	1.43Å	1.45Å
C16	C15	sing	1.53Å	1.54Å
C15	H19	sing	1.09Å	1.10Å
C15	H20	sing	1.09Å	1.10Å
N2	C16	sing	1.46Å	1.47Å
N2	H21	sing	0.97Å	1.00Å
O4	H22	sing	0.97Å	0.95Å
C16	C17	sing	1.53Å	1.53Å
C16	H23	sing	1.09Å	1.10Å
C17	C18	sing	1.51Å	1.53Å
C17	H24	sing	1.09Å	1.10Å
C17	H25	sing	1.09Å	1.10Å
C20	C18	doub	1.38Å	1.39Å	Aromatic
C18	C21	sing	1.38Å	1.39Å	Aromatic
C19	O5	sing	1.36Å	1.39Å
O5	H26	sing	0.97Å	0.95Å
C22	C19	doub	1.39Å	1.38Å	Aromatic
C19	C23	sing	1.39Å	1.38Å	Aromatic
C20	C22	sing	1.38Å	1.40Å	Aromatic
C20	H27	sing	1.08Å	1.08Å
C21	C23	doub	1.38Å	1.39Å	Aromatic
C21	H28	sing	1.08Å	1.08Å
C22	H29	sing	1.08Å	1.08Å
C23	H30	sing	1.08Å	1.08Å
C5	N1	sing	1.35Å	1.34Å
C7	N2	sing	1.35Å	1.34Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	109.1°	109.4°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.6°	109.4°
C1	C2	C3	111.3°	109.5°
C1	C2	C4	112.3°	109.4°
C1	C2	H3	108.1°	109.5°
C5	C1	H1	109.6°	109.5°
C5	C1	H2	109.6°	109.5°
C1	C5	O1	120.9°	120.0°
C1	C5	N1	117.1°	119.9°
H1	C1	H2	109.5°	109.5°
C3	C2	C4	108.5°	109.5°
C3	C2	H3	108.2°	109.5°
C2	C3	H4	109.5°	109.5°
C2	C3	H5	109.5°	109.5°
C2	C3	H6	109.5°	109.5°
C4	C2	H3	108.3°	109.5°
C2	C4	H7	109.5°	109.5°
C2	C4	H8	109.5°	109.5°
C2	C4	H9	109.5°	109.4°
H4	C3	H5	109.5°	109.4°
H4	C3	H6	109.5°	109.4°
H5	C3	H6	109.4°	109.5°
H7	C4	H8	109.5°	109.5°
H7	C4	H9	109.5°	109.5°
H8	C4	H9	109.5°	109.5°
O1	C5	N1	122.0°	120.0°
C6	N1	H10	119.8°	120.0°
N1	C6	C7	112.4°	109.5°
N1	C6	C8	110.9°	109.5°
N1	C6	H11	108.9°	109.4°
C6	N1	C5	120.5°	120.0°
H10	N1	C5	119.7°	120.0°
C7	C6	C8	108.6°	109.5°
C7	C6	H11	108.1°	109.4°
C6	C7	O2	120.5°	120.0°
C6	C7	N2	115.0°	120.0°
C8	C6	H11	107.9°	109.5°
C6	C8	C9	117.2°	109.5°
C6	C8	H12	107.5°	109.4°
C6	C8	H13	107.5°	109.5°
O2	C7	N2	124.5°	120.0°
C9	C8	H12	107.5°	109.4°
C9	C8	H13	107.5°	109.5°
C8	C9	C10	120.6°	120.0°
C8	C9	C11	122.4°	119.9°
H12	C8	H13	109.5°	109.5°
C10	C9	C11	117.0°	120.1°
C9	C10	C12	123.5°	120.1°
C9	C10	H14	118.2°	120.0°
C9	C11	C13	120.7°	120.0°
C9	C11	H15	119.6°	120.0°
C12	C10	H14	118.2°	119.9°
C10	C12	C14	118.2°	120.0°
C10	C12	H16	120.9°	120.0°
C13	C11	H15	119.7°	120.0°
C11	C13	C14	120.3°	120.0°
C11	C13	H17	119.8°	120.0°
C14	C12	H16	120.9°	120.0°
C12	C14	C13	120.3°	119.9°
C12	C14	O3	118.2°	120.1°
C14	C13	H17	119.8°	120.0°
C13	C14	O3	121.5°	120.1°
C14	O3	H18	109.5°	114.0°
O4	C15	C16	111.8°	109.5°
O4	C15	H19	108.9°	109.4°
O4	C15	H20	108.9°	109.5°
C15	O4	H22	109.5°	114.0°
C16	C15	H19	108.9°	109.5°
C16	C15	H20	108.9°	109.5°
C15	C16	N2	109.6°	109.5°
C15	C16	C17	111.8°	109.4°
C15	C16	H23	108.1°	109.5°
H19	C15	H20	109.5°	109.5°
C16	N2	H21	121.2°	120.1°
N2	C16	C17	110.0°	109.5°
N2	C16	H23	109.1°	109.5°
C16	N2	C7	117.5°	119.9°
H21	N2	C7	121.2°	120.0°
C17	C16	H23	108.2°	109.5°
C16	C17	C18	113.6°	109.4°
C16	C17	H24	108.4°	109.5°
C16	C17	H25	108.4°	109.5°
C18	C17	H24	108.4°	109.5°
C18	C17	H25	108.5°	109.5°
C17	C18	C20	121.0°	119.9°
C17	C18	C21	120.6°	119.9°
H24	C17	H25	109.5°	109.5°
C20	C18	C21	118.4°	120.1°
C18	C20	C22	121.0°	120.0°
C18	C20	H27	119.5°	120.0°
C18	C21	C23	121.2°	120.1°
C18	C21	H28	119.4°	120.0°
C19	O5	H26	109.5°	114.0°
O5	C19	C22	119.5°	120.1°
O5	C19	C23	119.0°	120.0°
C22	C19	C23	121.5°	119.9°
C19	C22	C20	118.9°	120.0°
C19	C22	H29	120.6°	120.0°
C19	C23	C21	119.0°	119.9°
C19	C23	H30	120.5°	120.1°
C22	C20	H27	119.5°	120.0°
C20	C22	H29	120.6°	120.0°
C23	C21	H28	119.4°	120.0°
C21	C23	H30	120.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	H1	119.9°	120.0°
C2	C1	C5	H2	119.9°	119.9°
C2	C1	H1	H2	120.2°	120.0°
C1	C2	C3	C4	124.1°	120.0°
C1	C2	C3	H3	118.6°	120.0°
C1	C2	C4	H3	119.3°	120.0°
C1	C2	C3	H4	180.0°	60.0°
C1	C2	C3	H5	60.0°	179.9°
C1	C2	C3	H6	60.0°	60.0°
C1	C2	C4	H7	180.0°	60.0°
C1	C2	C4	H8	60.0°	60.0°
C1	C2	C4	H9	60.0°	180.0°
C2	C1	C5	O1	49.8°	0.1°
C2	C1	C5	N1	129.8°	180.0°
C5	C1	H1	H2	120.2°	120.0°
C5	C1	C2	C3	168.7°	174.9°
C5	C1	C2	C4	69.4°	65.0°
C5	C1	C2	H3	50.0°	54.9°
C1	C5	O1	N1	179.5°	179.9°
C1	C5	N1	C6	173.3°	180.0°
C1	C5	N1	H10	6.7°	0.0°
H1	C1	C2	C3	71.3°	65.0°
H1	C1	C2	C4	50.5°	55.0°
H1	C1	C2	H3	170.0°	175.0°
H1	C1	C5	O1	169.7°	119.9°
H1	C1	C5	N1	9.8°	60.0°
H2	C1	C2	C3	48.8°	55.0°
H2	C1	C2	C4	170.6°	175.0°
H2	C1	C2	H3	69.9°	65.0°
H2	C1	C5	O1	70.2°	120.0°
H2	C1	C5	N1	110.3°	60.1°
C3	C2	C4	H3	117.3°	120.0°
C2	C3	H4	H5	120.0°	120.0°
C2	C3	H4	H6	120.0°	120.0°
C2	C3	H5	H6	120.0°	120.1°
C3	C2	C4	H7	56.6°	60.0°
C3	C2	C4	H8	63.5°	180.0°
C3	C2	C4	H9	176.6°	60.0°
C4	C2	C3	H4	55.9°	60.0°
C4	C2	C3	H5	175.9°	59.9°
C4	C2	C3	H6	64.1°	180.0°
C2	C4	H7	H8	120.0°	120.0°
C2	C4	H7	H9	120.0°	119.9°
C2	C4	H8	H9	120.0°	120.0°
H3	C2	C3	H4	61.4°	180.0°
H3	C2	C3	H5	58.6°	60.1°
H3	C2	C3	H6	178.6°	60.0°
H3	C2	C4	H7	60.7°	180.0°
H3	C2	C4	H8	179.3°	60.0°
H3	C2	C4	H9	59.3°	60.0°
H4	C3	H5	H6	120.0°	119.9°
H7	C4	H8	H9	120.0°	120.0°
O1	C5	N1	C6	6.2°	0.1°
O1	C5	N1	H10	173.8°	179.9°
C6	N1	H10	C5	180.0°	180.0°
N1	C6	C7	C8	123.0°	120.1°
N1	C6	C7	H11	120.1°	119.9°
N1	C6	C8	H11	119.2°	120.0°
N1	C6	C7	O2	45.4°	20.1°
N1	C6	C8	C9	54.3°	64.9°
N1	C6	C8	H12	66.8°	55.0°
N1	C6	C8	H13	175.4°	175.0°
N1	C6	C7	N2	135.9°	160.0°
H10	N1	C6	C7	108.1°	119.9°
H10	N1	C6	C8	13.7°	120.0°
H10	N1	C6	H11	132.2°	0.0°
C7	C6	C8	H11	116.9°	120.0°
C6	C7	O2	N2	178.5°	179.9°
C7	C6	C8	C9	178.2°	175.0°
C7	C6	C8	H12	57.1°	65.1°
C7	C6	C8	H13	60.7°	55.0°
C6	C7	N2	C16	172.7°	180.0°
C6	C7	N2	H21	7.3°	0.1°
C7	C6	N1	C5	71.9°	60.1°
C8	C6	C7	O2	77.6°	100.0°
C6	C8	C9	H12	121.1°	119.9°
C6	C8	C9	H13	121.1°	120.1°
C6	C8	H12	H13	116.5°	120.1°
C6	C8	C9	C10	34.2°	90.0°
C6	C8	C9	C11	146.0°	90.3°
C8	C6	N1	C5	166.3°	60.0°
C8	C6	C7	N2	101.1°	79.9°
H11	C6	C7	O2	165.6°	140.0°
H11	C6	C8	C9	64.9°	55.1°
H11	C6	C8	H12	174.0°	175.0°
H11	C6	C8	H13	56.2°	65.0°
H11	C6	N1	C5	47.8°	180.0°
H11	C6	C7	N2	15.8°	40.1°
O2	C7	N2	C16	5.9°	0.1°
O2	C7	N2	H21	174.1°	180.0°
C9	C8	H12	H13	116.5°	120.0°
C8	C9	C10	C11	179.8°	179.7°
C8	C9	C10	C12	179.8°	180.0°
C8	C9	C10	H14	0.2°	0.1°
C8	C9	C11	C13	179.9°	179.9°
C8	C9	C11	H15	0.1°	0.0°
H12	C8	C9	C10	155.3°	29.9°
H12	C8	C9	C11	24.9°	149.8°
H13	C8	C9	C10	86.9°	149.9°
H13	C8	C9	C11	92.9°	29.8°
C9	C10	C12	H14	180.0°	180.0°
C10	C9	C11	C13	0.1°	0.3°
C10	C9	C11	H15	179.9°	179.7°
C9	C10	C12	C14	0.0°	0.0°
C9	C10	C12	H16	180.0°	179.9°
C11	C9	C10	C12	0.1°	0.3°
C11	C9	C10	H14	180.0°	179.7°
C9	C11	C13	H15	180.0°	179.9°
C9	C11	C13	C14	0.1°	0.1°
C9	C11	C13	H17	179.9°	180.0°
C10	C12	C14	H16	180.0°	179.9°
C10	C12	C14	C13	0.0°	0.3°
C10	C12	C14	O3	179.6°	180.0°
H14	C10	C12	C14	180.0°	180.0°
H14	C10	C12	H16	0.0°	0.0°
C11	C13	C14	C12	0.1°	0.4°
C11	C13	C14	H17	180.0°	179.9°
C11	C13	C14	O3	179.7°	179.9°
H15	C11	C13	C14	179.8°	180.0°
H15	C11	C13	H17	0.1°	0.1°
C12	C14	C13	O3	179.6°	179.7°
C12	C14	C13	H17	179.9°	179.7°
C12	C14	O3	H18	180.0°	90.0°
H16	C12	C14	C13	180.0°	179.7°
H16	C12	C14	O3	0.4°	0.0°
C13	C14	O3	H18	0.4°	89.7°
H17	C13	C14	O3	0.3°	0.0°
O4	C15	C16	H19	120.3°	120.0°
O4	C15	C16	H20	120.4°	120.0°
O4	C15	H19	H20	118.9°	120.0°
O4	C15	C16	N2	177.2°	64.9°
O4	C15	C16	C17	55.1°	55.0°
O4	C15	C16	H23	64.0°	175.0°
C16	C15	H19	H20	118.9°	120.0°
C15	C16	N2	C17	123.2°	119.9°
C15	C16	N2	H23	118.2°	120.0°
C15	C16	N2	H21	73.1°	95.0°
C16	C15	O4	H22	180.0°	180.0°
C15	C16	C17	H23	119.0°	120.0°
C15	C16	C17	C18	164.3°	175.0°
C15	C16	C17	H24	75.1°	65.0°
C15	C16	C17	H25	43.7°	55.0°
C15	C16	N2	C7	106.9°	85.1°
H19	C15	C16	N2	62.4°	175.1°
H19	C15	O4	H22	59.7°	60.0°
H19	C15	C16	C17	175.4°	65.0°
H19	C15	C16	H23	56.4°	55.0°
H20	C15	C16	N2	56.9°	55.1°
H20	C15	O4	H22	59.6°	60.0°
H20	C15	C16	C17	65.3°	175.0°
H20	C15	C16	H23	175.7°	65.0°
C16	N2	H21	C7	180.0°	179.9°
N2	C16	C17	H23	119.1°	120.1°
N2	C16	C17	C18	73.7°	65.1°
N2	C16	C17	H24	46.9°	54.9°
N2	C16	C17	H25	165.7°	175.0°
H21	N2	C16	C17	50.1°	24.9°
H21	N2	C16	H23	168.7°	145.0°
C16	C17	C18	H24	120.6°	120.0°
C16	C17	C18	H25	120.6°	120.0°
C16	C17	H24	H25	118.1°	120.0°
C16	C17	C18	C20	145.5°	89.7°
C16	C17	C18	C21	34.7°	90.0°
C17	C16	N2	C7	129.9°	155.0°
H23	C16	C17	C18	45.4°	55.0°
H23	C16	C17	H24	166.0°	175.0°
H23	C16	C17	H25	75.3°	65.0°
H23	C16	N2	C7	11.3°	35.0°
C18	C17	H24	H25	118.1°	120.0°
C17	C18	C20	C21	179.8°	179.7°
C17	C18	C20	C22	179.9°	180.0°
C17	C18	C20	H27	0.1°	0.0°
C17	C18	C21	C23	180.0°	180.0°
C17	C18	C21	H28	0.0°	0.0°
H24	C17	C18	C20	24.9°	150.3°
H24	C17	C18	C21	155.4°	30.0°
H25	C17	C18	C20	93.9°	30.3°
H25	C17	C18	C21	85.9°	150.0°
C18	C20	C22	C19	0.2°	0.0°
C18	C20	C22	H27	180.0°	180.0°
C20	C18	C21	C23	0.2°	0.3°
C20	C18	C21	H28	179.8°	179.7°
C18	C20	C22	H29	179.8°	180.0°
C18	C21	C23	C19	0.0°	0.0°
C21	C18	C20	C22	0.1°	0.3°
C21	C18	C20	H27	179.9°	179.7°
C18	C21	C23	H28	180.0°	180.0°
C18	C21	C23	H30	180.0°	179.7°
O5	C19	C22	C23	179.4°	179.8°
O5	C19	C22	C20	179.8°	180.0°
O5	C19	C23	C21	179.7°	180.0°
O5	C19	C22	H29	0.2°	0.1°
O5	C19	C23	H30	0.3°	0.3°
H26	O5	C19	C22	180.0°	90.3°
H26	O5	C19	C23	0.5°	90.0°
C19	C22	C20	H29	180.0°	179.9°
C19	C22	C20	H27	179.8°	180.0°
C22	C19	C23	C21	0.3°	0.3°
C22	C19	C23	H30	179.7°	180.0°
C23	C19	C22	C20	0.4°	0.2°
C19	C23	C21	H30	180.0°	179.7°
C19	C23	C21	H28	180.0°	180.0°
C23	C19	C22	H29	179.6°	179.7°
H27	C20	C22	H29	0.2°	0.1°
H28	C21	C23	H30	0.0°	0.3°

Release date:	2018-10-24
Last modified:	2018-10-24
Processing site:	RCSB