PRD_000870

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	0.00Å
C1	H1	sing	1.08Å	0.00Å
N1	C2	sing	1.47Å	0.00Å
N1	H2	sing	0.97Å	0.00Å
C2	C3	sing	1.51Å	0.00Å
C2	H3	sing	1.09Å	0.00Å
C2	H4	sing	1.09Å	0.00Å
C3	O2	doub	1.21Å	0.00Å
N2	C4	sing	1.46Å	0.00Å
N2	H5	sing	0.97Å	0.00Å
C4	C5	sing	1.51Å	0.00Å
C4	C6	sing	1.53Å	0.00Å
C4	H6	sing	1.09Å	0.00Å
C5	O3	doub	1.21Å	0.00Å
C6	C7	sing	1.51Å	0.00Å
C6	H7	sing	1.09Å	0.00Å
C6	H8	sing	1.09Å	0.00Å
C7	O4	doub	1.21Å	0.00Å
C7	O5	sing	1.34Å	0.00Å
O5	H9	sing	0.97Å	0.00Å
N3	C8	sing	1.47Å	0.00Å
N3	H10	sing	0.97Å	0.00Å
C8	C9	sing	1.51Å	0.00Å
C8	C10	sing	1.53Å	0.00Å
C8	H11	sing	1.09Å	0.00Å
C9	O6	doub	1.21Å	0.00Å
C10	C11	sing	1.51Å	0.00Å
C10	H12	sing	1.09Å	0.00Å
C10	H13	sing	1.09Å	0.00Å
C11	O7	doub	1.21Å	0.00Å
C11	O8	sing	1.34Å	0.00Å
O8	H14	sing	0.97Å	0.00Å
N4	C12	sing	1.47Å	0.00Å
N4	H15	sing	0.97Å	0.00Å
C12	C13	sing	1.51Å	0.00Å
C12	C14	sing	1.53Å	0.00Å
C12	H16	sing	1.09Å	0.00Å
C13	O9	doub	1.21Å	0.00Å
C14	C15	sing	1.51Å	0.00Å
C14	H17	sing	1.09Å	0.00Å
C14	H18	sing	1.09Å	0.00Å
C15	O10	doub	1.21Å	0.00Å
C15	O11	sing	1.34Å	0.00Å
O11	H19	sing	0.97Å	0.00Å
N5	C16	sing	1.46Å	0.00Å
N5	H20	sing	0.97Å	0.00Å
C16	C17	sing	1.51Å	0.00Å
C16	C18	sing	1.53Å	0.00Å
C16	H21	sing	1.09Å	0.00Å
C17	O12	doub	1.21Å	0.00Å
C18	C19	sing	1.51Å	0.00Å
C18	H22	sing	1.09Å	0.00Å
C18	H23	sing	1.09Å	0.00Å
C19	O13	doub	1.21Å	0.00Å
C19	O14	sing	1.34Å	0.00Å
O14	H24	sing	0.97Å	0.00Å
N6	C20	sing	1.46Å	0.00Å
N6	H25	sing	0.97Å	0.00Å
C20	C21	sing	1.51Å	0.00Å
C20	C22	sing	1.53Å	0.00Å
C20	H26	sing	1.09Å	0.00Å
C21	O15	doub	1.21Å	0.00Å
C21	O18	sing	1.34Å	0.00Å
C22	C23	sing	1.51Å	0.00Å
C22	H27	sing	1.09Å	0.00Å
C22	H28	sing	1.09Å	0.00Å
C23	O16	doub	1.21Å	0.00Å
C23	O17	sing	1.34Å	0.00Å
O17	H29	sing	0.97Å	0.00Å
O18	H30	sing	0.97Å	0.00Å
C1	N1	sing	1.35Å	0.00Å
C3	N2	sing	1.35Å	0.00Å
C5	N3	sing	1.35Å	0.00Å
C9	N4	sing	1.35Å	0.00Å
C13	N5	sing	1.35Å	0.00Å
C17	N6	sing	1.35Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	H1	90.0°	120.0°
O1	C1	N1	90.0°	120.0°
H1	C1	N1	90.0°	120.0°
C2	N1	H2	90.0°	120.0°
N1	C2	C3	90.0°	109.5°
N1	C2	H3	90.0°	109.5°
N1	C2	H4	90.0°	109.5°
C2	N1	C1	90.0°	120.0°
H2	N1	C1	90.0°	120.0°
C3	C2	H3	90.0°	109.4°
C3	C2	H4	90.0°	109.5°
C2	C3	O2	90.0°	120.0°
C2	C3	N2	90.0°	120.0°
H3	C2	H4	90.0°	109.5°
O2	C3	N2	90.0°	120.0°
C4	N2	H5	90.0°	120.1°
N2	C4	C5	90.0°	109.5°
N2	C4	C6	90.0°	109.5°
N2	C4	H6	90.0°	109.5°
C4	N2	C3	90.0°	120.0°
H5	N2	C3	90.0°	119.9°
C5	C4	C6	90.0°	109.5°
C5	C4	H6	90.0°	109.5°
C4	C5	O3	90.0°	120.0°
C4	C5	N3	90.0°	120.0°
C6	C4	H6	90.0°	109.5°
C4	C6	C7	90.0°	109.4°
C4	C6	H7	90.0°	109.4°
C4	C6	H8	90.0°	109.5°
O3	C5	N3	90.0°	120.0°
C7	C6	H7	90.0°	109.5°
C7	C6	H8	90.0°	109.5°
C6	C7	O4	90.0°	120.1°
C6	C7	O5	90.0°	120.0°
H7	C6	H8	90.0°	109.5°
O4	C7	O5	90.0°	120.0°
C7	O5	H9	90.0°	117.0°
C8	N3	H10	90.0°	120.0°
N3	C8	C9	90.0°	109.5°
N3	C8	C10	90.0°	109.5°
N3	C8	H11	90.0°	109.5°
C8	N3	C5	90.0°	120.0°
H10	N3	C5	90.0°	120.0°
C9	C8	C10	90.0°	109.5°
C9	C8	H11	90.0°	109.5°
C8	C9	O6	90.0°	120.0°
C8	C9	N4	90.0°	120.0°
C10	C8	H11	90.0°	109.5°
C8	C10	C11	90.0°	109.5°
C8	C10	H12	90.0°	109.5°
C8	C10	H13	90.0°	109.5°
O6	C9	N4	90.0°	120.0°
C11	C10	H12	90.0°	109.5°
C11	C10	H13	90.0°	109.5°
C10	C11	O7	90.0°	120.0°
C10	C11	O8	90.0°	120.0°
H12	C10	H13	90.0°	109.5°
O7	C11	O8	90.0°	120.0°
C11	O8	H14	90.0°	117.0°
C12	N4	H15	90.0°	120.1°
N4	C12	C13	90.0°	109.5°
N4	C12	C14	90.0°	109.4°
N4	C12	H16	90.0°	109.5°
C12	N4	C9	90.0°	120.0°
H15	N4	C9	90.0°	120.0°
C13	C12	C14	90.0°	109.5°
C13	C12	H16	90.0°	109.5°
C12	C13	O9	90.0°	120.0°
C12	C13	N5	90.0°	120.0°
C14	C12	H16	90.0°	109.5°
C12	C14	C15	90.0°	109.5°
C12	C14	H17	90.0°	109.4°
C12	C14	H18	90.0°	109.5°
O9	C13	N5	90.0°	119.9°
C15	C14	H17	90.0°	109.5°
C15	C14	H18	90.0°	109.5°
C14	C15	O10	90.0°	120.0°
C14	C15	O11	90.0°	120.0°
H17	C14	H18	90.0°	109.5°
O10	C15	O11	90.0°	120.0°
C15	O11	H19	90.0°	117.0°
C16	N5	H20	90.0°	120.0°
N5	C16	C17	90.0°	109.5°
N5	C16	C18	90.0°	109.5°
N5	C16	H21	90.0°	109.5°
C16	N5	C13	90.0°	120.0°
H20	N5	C13	90.0°	120.0°
C17	C16	C18	90.0°	109.5°
C17	C16	H21	90.0°	109.5°
C16	C17	O12	90.0°	120.0°
C16	C17	N6	90.0°	120.0°
C18	C16	H21	90.0°	109.5°
C16	C18	C19	90.0°	109.5°
C16	C18	H22	90.0°	109.5°
C16	C18	H23	90.0°	109.5°
O12	C17	N6	90.0°	120.0°
C19	C18	H22	90.0°	109.5°
C19	C18	H23	90.0°	109.4°
C18	C19	O13	90.0°	120.0°
C18	C19	O14	90.0°	120.0°
H22	C18	H23	90.0°	109.5°
O13	C19	O14	90.0°	120.0°
C19	O14	H24	90.0°	117.0°
C20	N6	H25	90.0°	120.0°
N6	C20	C21	90.0°	109.5°
N6	C20	C22	90.0°	109.5°
N6	C20	H26	90.0°	109.5°
C20	N6	C17	90.0°	120.0°
H25	N6	C17	90.0°	120.1°
C21	C20	C22	90.0°	109.4°
C21	C20	H26	90.0°	109.5°
C20	C21	O15	90.0°	120.0°
C20	C21	O18	90.0°	120.0°
C22	C20	H26	90.0°	109.4°
C20	C22	C23	90.0°	109.5°
C20	C22	H27	90.0°	109.5°
C20	C22	H28	90.0°	109.5°
O15	C21	O18	90.0°	120.0°
C21	O18	H30	90.0°	117.0°
C23	C22	H27	90.0°	109.4°
C23	C22	H28	90.0°	109.5°
C22	C23	O16	90.0°	120.0°
C22	C23	O17	90.0°	120.0°
H27	C22	H28	90.0°	109.5°
O16	C23	O17	90.0°	120.0°
C23	O17	H29	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	H1	N1	90.0°	179.7°
O1	C1	N1	C2	90.0°	0.1°
O1	C1	N1	H2	90.0°	180.0°
H1	C1	N1	C2	90.0°	179.7°
H1	C1	N1	H2	90.0°	0.3°
C2	N1	H2	C1	90.0°	179.9°
N1	C2	C3	H3	90.0°	120.0°
N1	C2	C3	H4	90.0°	120.0°
N1	C2	H3	H4	90.0°	120.0°
N1	C2	C3	O2	90.0°	0.0°
N1	C2	C3	N2	90.0°	180.0°
H2	N1	C2	C3	90.0°	0.0°
H2	N1	C2	H3	90.0°	119.9°
H2	N1	C2	H4	90.0°	120.0°
C3	C2	H3	H4	90.0°	120.0°
C2	C3	O2	N2	90.0°	180.0°
C2	C3	N2	C4	90.0°	174.8°
C2	C3	N2	H5	90.0°	5.2°
C3	C2	N1	C1	90.0°	180.0°
H3	C2	C3	O2	90.0°	120.0°
H3	C2	N1	C1	90.0°	60.0°
H3	C2	C3	N2	90.0°	60.0°
H4	C2	C3	O2	90.0°	120.0°
H4	C2	N1	C1	90.0°	60.1°
H4	C2	C3	N2	90.0°	60.0°
O2	C3	N2	C4	90.0°	5.2°
O2	C3	N2	H5	90.0°	174.8°
C4	N2	H5	C3	90.0°	180.0°
N2	C4	C5	C6	90.0°	120.0°
N2	C4	C5	H6	90.0°	120.0°
N2	C4	C6	H6	90.0°	120.0°
N2	C4	C5	O3	90.0°	0.0°
N2	C4	C6	C7	90.0°	65.5°
N2	C4	C6	H7	90.0°	174.6°
N2	C4	C6	H8	90.0°	54.5°
N2	C4	C5	N3	90.0°	180.0°
H5	N2	C4	C5	90.0°	93.0°
H5	N2	C4	C6	90.0°	27.0°
H5	N2	C4	H6	90.0°	147.0°
C5	C4	C6	H6	90.0°	120.0°
C4	C5	O3	N3	90.0°	180.0°
C5	C4	C6	C7	90.0°	174.6°
C5	C4	C6	H7	90.0°	54.6°
C5	C4	C6	H8	90.0°	65.4°
C4	C5	N3	C8	90.0°	175.0°
C4	C5	N3	H10	90.0°	5.1°
C5	C4	N2	C3	90.0°	87.0°
C6	C4	C5	O3	90.0°	120.0°
C4	C6	C7	H7	90.0°	119.9°
C4	C6	C7	H8	90.0°	120.0°
C4	C6	H7	H8	90.0°	120.0°
C4	C6	C7	O4	90.0°	5.8°
C4	C6	C7	O5	90.0°	174.2°
C6	C4	N2	C3	90.0°	153.0°
C6	C4	C5	N3	90.0°	60.0°
H6	C4	C5	O3	90.0°	120.0°
H6	C4	C6	C7	90.0°	54.6°
H6	C4	C6	H7	90.0°	65.4°
H6	C4	C6	H8	90.0°	174.6°
H6	C4	N2	C3	90.0°	33.0°
H6	C4	C5	N3	90.0°	60.0°
O3	C5	N3	C8	90.0°	5.0°
O3	C5	N3	H10	90.0°	175.0°
C7	C6	H7	H8	90.0°	120.1°
C6	C7	O4	O5	90.0°	180.0°
C6	C7	O5	H9	90.0°	179.9°
H7	C6	C7	O4	90.0°	114.1°
H7	C6	C7	O5	90.0°	65.8°
H8	C6	C7	O4	90.0°	125.8°
H8	C6	C7	O5	90.0°	54.3°
O4	C7	O5	H9	90.0°	0.1°
C8	N3	H10	C5	90.0°	179.9°
N3	C8	C9	C10	90.0°	120.0°
N3	C8	C9	H11	90.0°	120.0°
N3	C8	C10	H11	90.0°	120.0°
N3	C8	C9	O6	90.0°	0.0°
N3	C8	C10	C11	90.0°	65.4°
N3	C8	C10	H12	90.0°	174.6°
N3	C8	C10	H13	90.0°	54.6°
N3	C8	C9	N4	90.0°	180.0°
H10	N3	C8	C9	90.0°	92.9°
H10	N3	C8	C10	90.0°	27.1°
H10	N3	C8	H11	90.0°	147.1°
C9	C8	C10	H11	90.0°	120.0°
C8	C9	O6	N4	90.0°	180.0°
C9	C8	C10	C11	90.0°	174.6°
C9	C8	C10	H12	90.0°	54.6°
C9	C8	C10	H13	90.0°	65.4°
C8	C9	N4	C12	90.0°	174.8°
C8	C9	N4	H15	90.0°	5.3°
C9	C8	N3	C5	90.0°	87.0°
C10	C8	C9	O6	90.0°	120.0°
C8	C10	C11	H12	90.0°	120.0°
C8	C10	C11	H13	90.0°	120.0°
C8	C10	H12	H13	90.0°	120.0°
C8	C10	C11	O7	90.0°	5.7°
C8	C10	C11	O8	90.0°	174.2°
C10	C8	N3	C5	90.0°	153.0°
C10	C8	C9	N4	90.0°	60.0°
H11	C8	C9	O6	90.0°	120.0°
H11	C8	C10	C11	90.0°	54.6°
H11	C8	C10	H12	90.0°	65.4°
H11	C8	C10	H13	90.0°	174.6°
H11	C8	N3	C5	90.0°	33.0°
H11	C8	C9	N4	90.0°	60.0°
O6	C9	N4	C12	90.0°	5.3°
O6	C9	N4	H15	90.0°	174.7°
C11	C10	H12	H13	90.0°	120.0°
C10	C11	O7	O8	90.0°	179.9°
C10	C11	O8	H14	90.0°	180.0°
H12	C10	C11	O7	90.0°	114.2°
H12	C10	C11	O8	90.0°	65.8°
H13	C10	C11	O7	90.0°	125.8°
H13	C10	C11	O8	90.0°	54.1°
O7	C11	O8	H14	90.0°	0.0°
C12	N4	H15	C9	90.0°	180.0°
N4	C12	C13	C14	90.0°	119.9°
N4	C12	C13	H16	90.0°	120.0°
N4	C12	C14	H16	90.0°	120.0°
N4	C12	C13	O9	90.0°	0.0°
N4	C12	C14	C15	90.0°	65.5°
N4	C12	C14	H17	90.0°	174.6°
N4	C12	C14	H18	90.0°	54.6°
N4	C12	C13	N5	90.0°	180.0°
H15	N4	C12	C13	90.0°	93.2°
H15	N4	C12	C14	90.0°	26.7°
H15	N4	C12	H16	90.0°	146.8°
C13	C12	C14	H16	90.0°	120.0°
C12	C13	O9	N5	90.0°	180.0°
C13	C12	C14	C15	90.0°	174.6°
C13	C12	C14	H17	90.0°	54.6°
C13	C12	C14	H18	90.0°	65.4°
C12	C13	N5	C16	90.0°	175.2°
C12	C13	N5	H20	90.0°	4.8°
C13	C12	N4	C9	90.0°	86.8°
C14	C12	C13	O9	90.0°	120.0°
C12	C14	C15	H17	90.0°	119.9°
C12	C14	C15	H18	90.0°	120.0°
C12	C14	H17	H18	90.0°	120.0°
C12	C14	C15	O10	90.0°	5.8°
C12	C14	C15	O11	90.0°	174.2°
C14	C12	N4	C9	90.0°	153.3°
C14	C12	C13	N5	90.0°	60.0°
H16	C12	C13	O9	90.0°	120.0°
H16	C12	C14	C15	90.0°	54.5°
H16	C12	C14	H17	90.0°	65.4°
H16	C12	C14	H18	90.0°	174.6°
H16	C12	N4	C9	90.0°	33.2°
H16	C12	C13	N5	90.0°	60.0°
O9	C13	N5	C16	90.0°	4.8°
O9	C13	N5	H20	90.0°	175.2°
C15	C14	H17	H18	90.0°	120.1°
C14	C15	O10	O11	90.0°	180.0°
C14	C15	O11	H19	90.0°	180.0°
H17	C14	C15	O10	90.0°	114.2°
H17	C14	C15	O11	90.0°	65.9°
H18	C14	C15	O10	90.0°	125.8°
H18	C14	C15	O11	90.0°	54.2°
O10	C15	O11	H19	90.0°	0.1°
C16	N5	H20	C13	90.0°	180.0°
N5	C16	C17	C18	90.0°	120.0°
N5	C16	C17	H21	90.0°	120.0°
N5	C16	C18	H21	90.0°	120.0°
N5	C16	C17	O12	90.0°	0.0°
N5	C16	C18	C19	90.0°	65.3°
N5	C16	C18	H22	90.0°	174.7°
N5	C16	C18	H23	90.0°	54.7°
N5	C16	C17	N6	90.0°	180.0°
H20	N5	C16	C17	90.0°	95.7°
H20	N5	C16	C18	90.0°	24.3°
H20	N5	C16	H21	90.0°	144.3°
C17	C16	C18	H21	90.0°	120.0°
C16	C17	O12	N6	90.0°	180.0°
C17	C16	C18	C19	90.0°	174.8°
C17	C16	C18	H22	90.0°	54.8°
C17	C16	C18	H23	90.0°	65.3°
C16	C17	N6	C20	90.0°	180.0°
C16	C17	N6	H25	90.0°	0.0°
C17	C16	N5	C13	90.0°	84.3°
C18	C16	C17	O12	90.0°	120.0°
C16	C18	C19	H22	90.0°	120.0°
C16	C18	C19	H23	90.0°	119.9°
C16	C18	H22	H23	90.0°	120.0°
C16	C18	C19	O13	90.0°	4.1°
C16	C18	C19	O14	90.0°	175.8°
C18	C16	N5	C13	90.0°	155.7°
C18	C16	C17	N6	90.0°	60.0°
H21	C16	C17	O12	90.0°	120.0°
H21	C16	C18	C19	90.0°	54.8°
H21	C16	C18	H22	90.0°	65.2°
H21	C16	C18	H23	90.0°	174.7°
H21	C16	N5	C13	90.0°	35.6°
H21	C16	C17	N6	90.0°	60.0°
O12	C17	N6	C20	90.0°	0.0°
O12	C17	N6	H25	90.0°	180.0°
C19	C18	H22	H23	90.0°	120.0°
C18	C19	O13	O14	90.0°	180.0°
C18	C19	O14	H24	90.0°	180.0°
H22	C18	C19	O13	90.0°	124.1°
H22	C18	C19	O14	90.0°	55.8°
H23	C18	C19	O13	90.0°	115.8°
H23	C18	C19	O14	90.0°	64.2°
O13	C19	O14	H24	90.0°	0.0°
C20	N6	H25	C17	90.0°	180.0°
N6	C20	C21	C22	90.0°	120.0°
N6	C20	C21	H26	90.0°	120.1°
N6	C20	C22	H26	90.0°	120.0°
N6	C20	C21	O15	90.0°	0.0°
N6	C20	C21	O18	90.0°	179.9°
N6	C20	C22	C23	90.0°	65.0°
N6	C20	C22	H27	90.0°	175.0°
N6	C20	C22	H28	90.0°	55.0°
H25	N6	C20	C21	90.0°	95.0°
H25	N6	C20	C22	90.0°	25.0°
H25	N6	C20	H26	90.0°	145.0°
C21	C20	C22	H26	90.0°	120.0°
C20	C21	O15	O18	90.0°	180.0°
C21	C20	C22	C23	90.0°	175.0°
C21	C20	C22	H27	90.0°	55.0°
C21	C20	C22	H28	90.0°	65.1°
C20	C21	O18	H30	90.0°	180.0°
C21	C20	N6	C17	90.0°	85.0°
C22	C20	C21	O15	90.0°	120.0°
C22	C20	C21	O18	90.0°	59.9°
C20	C22	C23	H27	90.0°	120.0°
C20	C22	C23	H28	90.0°	120.0°
C20	C22	H27	H28	90.0°	120.0°
C20	C22	C23	O16	90.0°	0.0°
C20	C22	C23	O17	90.0°	179.9°
C22	C20	N6	C17	90.0°	155.0°
H26	C20	C21	O15	90.0°	120.0°
H26	C20	C21	O18	90.0°	60.0°
H26	C20	C22	C23	90.0°	55.0°
H26	C20	C22	H27	90.0°	65.0°
H26	C20	C22	H28	90.0°	175.0°
H26	C20	N6	C17	90.0°	35.0°
O15	C21	O18	H30	90.0°	0.0°
C23	C22	H27	H28	90.0°	120.0°
C22	C23	O16	O17	90.0°	179.9°
C22	C23	O17	H29	90.0°	180.0°
H27	C22	C23	O16	90.0°	120.0°
H27	C22	C23	O17	90.0°	60.0°
H28	C22	C23	O16	90.0°	120.0°
H28	C22	C23	O17	90.0°	60.0°
O16	C23	O17	H29	90.0°	0.0°

Release date:	2012-12-12
Last modified:	2013-06-03
Processing site:	RCSB