PRD_002087

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	0.00Å	1.22Å
C1	O2	sing	0.00Å	1.44Å
O2	C2	sing	0.00Å	1.42Å
C2	C3	sing	0.00Å	1.49Å
C2	H1	sing	0.00Å	1.10Å
C2	H2	sing	0.00Å	1.10Å
C3	C4	doub	0.00Å	1.37Å	Aromatic
C3	C8	sing	0.00Å	1.38Å	Aromatic
C4	C5	sing	0.00Å	1.37Å	Aromatic
C4	H3	sing	0.00Å	1.08Å
C5	C6	doub	0.00Å	1.39Å	Aromatic
C5	H4	sing	0.00Å	1.08Å
C6	C7	sing	0.00Å	1.37Å	Aromatic
C6	H5	sing	0.00Å	1.08Å
C7	C8	doub	0.00Å	1.37Å	Aromatic
C7	H6	sing	0.00Å	1.08Å
C8	H7	sing	0.00Å	1.08Å
N1	C9	sing	0.00Å	1.45Å
N1	H8	sing	0.00Å	1.00Å
C9	C10	sing	0.00Å	1.49Å
C9	C11	sing	0.00Å	1.52Å
C9	H9	sing	0.00Å	1.10Å
C10	O3	doub	0.00Å	1.20Å
C11	H10	sing	0.00Å	1.10Å
C11	H11	sing	0.00Å	1.10Å
C11	H12	sing	0.00Å	1.10Å
N2	C12	sing	0.00Å	1.43Å
N2	H13	sing	0.00Å	1.00Å
C12	C13	sing	0.00Å	1.49Å
C12	C14	sing	0.00Å	1.51Å
C12	H14	sing	0.00Å	1.10Å
C13	O4	doub	0.00Å	1.19Å
C14	H15	sing	0.00Å	1.10Å
C14	H16	sing	0.00Å	1.10Å
C14	H17	sing	0.00Å	1.10Å
N3	N4	sing	0.00Å	1.31Å
C15	O5	doub	0.00Å	1.19Å
C15	N4	sing	0.00Å	1.30Å
C16	C17	sing	0.00Å	1.49Å
C16	N4	sing	0.00Å	1.43Å
C17	O6	doub	0.00Å	1.18Å
C17	N5	sing	0.00Å	1.31Å
N3	H18	sing	0.00Å	1.00Å
C16	H19	sing	0.00Å	1.10Å
C16	H20	sing	0.00Å	1.10Å
N5	H21	sing	0.00Å	1.00Å
N5	H22	sing	0.00Å	1.00Å
C18	H23	sing	0.00Å	1.10Å
C18	H24	sing	0.00Å	1.10Å
C18	H25	sing	0.00Å	1.10Å
C1	N1	sing	0.00Å	1.34Å
C10	N2	sing	0.00Å	1.32Å
C13	N3	sing	0.00Å	1.34Å
C15	C18	sing	0.00Å	1.49Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O2	117.3°	90.0°
O1	C1	N1	126.5°	90.0°
C1	O2	C2	116.3°	90.0°
O2	C1	N1	116.2°	90.0°
O2	C2	C3	108.4°	90.0°
O2	C2	H1	109.8°	90.0°
O2	C2	H2	109.7°	90.0°
C3	C2	H1	109.7°	90.0°
C3	C2	H2	109.7°	90.0°
C2	C3	C4	118.5°	90.0°
C2	C3	C8	119.2°	90.0°
H1	C2	H2	109.5°	90.0°
C4	C3	C8	122.2°	90.0°
C3	C4	C5	117.1°	90.0°
C3	C4	H3	121.4°	90.0°
C3	C8	C7	120.5°	90.0°
C3	C8	H7	119.7°	90.0°
C5	C4	H3	121.4°	90.0°
C4	C5	C6	121.1°	90.0°
C4	C5	H4	119.4°	90.0°
C6	C5	H4	119.4°	90.0°
C5	C6	C7	121.3°	90.0°
C5	C6	H5	119.4°	90.0°
C7	C6	H5	119.3°	90.0°
C6	C7	C8	117.6°	90.0°
C6	C7	H6	121.2°	90.0°
C8	C7	H6	121.2°	90.0°
C7	C8	H7	119.8°	90.0°
C9	N1	H8	117.8°	90.0°
N1	C9	C10	116.6°	90.0°
N1	C9	C11	114.0°	90.0°
N1	C9	H9	103.5°	90.0°
C9	N1	C1	124.4°	90.0°
H8	N1	C1	117.8°	90.0°
C10	C9	C11	114.4°	90.0°
C10	C9	H9	103.1°	90.0°
C9	C10	O3	121.1°	90.0°
C9	C10	N2	114.4°	90.0°
C11	C9	H9	102.9°	90.0°
C9	C11	H10	109.5°	90.0°
C9	C11	H11	109.5°	90.0°
C9	C11	H12	109.5°	90.0°
O3	C10	N2	124.5°	90.0°
H10	C11	H11	109.5°	90.0°
H10	C11	H12	109.5°	90.0°
H11	C11	H12	109.4°	90.0°
C12	N2	H13	117.4°	90.0°
N2	C12	C13	113.6°	90.0°
N2	C12	C14	108.7°	90.0°
N2	C12	H14	108.8°	90.0°
C12	N2	C10	125.2°	90.0°
H13	N2	C10	117.4°	90.0°
C13	C12	C14	109.9°	90.0°
C13	C12	H14	107.9°	90.0°
C12	C13	O4	118.9°	90.0°
C12	C13	N3	114.2°	90.0°
C14	C12	H14	107.7°	90.0°
C12	C14	H15	109.5°	90.0°
C12	C14	H16	109.5°	90.0°
C12	C14	H17	109.5°	90.0°
O4	C13	N3	126.9°	90.0°
H15	C14	H16	109.4°	90.0°
H15	C14	H17	109.5°	90.0°
H16	C14	H17	109.5°	90.0°
N3	N4	C15	121.6°	90.0°
N3	N4	C16	118.8°	90.0°
N4	N3	H18	113.8°	90.0°
N4	N3	C13	132.5°	90.0°
O5	C15	N4	119.5°	90.0°
O5	C15	C18	119.1°	90.0°
C15	N4	C16	119.5°	90.0°
N4	C15	C18	121.4°	90.0°
C17	C16	N4	116.6°	90.0°
C16	C17	O6	119.4°	90.0°
C16	C17	N5	119.7°	90.0°
C17	C16	H19	107.7°	90.0°
C17	C16	H20	107.7°	90.0°
N4	C16	H19	107.7°	90.0°
N4	C16	H20	107.7°	90.0°
O6	C17	N5	120.8°	90.0°
C17	N5	H21	120.0°	90.0°
C17	N5	H22	120.0°	90.0°
H18	N3	C13	113.7°	90.0°
H19	C16	H20	109.4°	90.0°
H21	N5	H22	120.0°	90.0°
H23	C18	H24	109.5°	90.0°
H23	C18	H25	109.5°	90.0°
H23	C18	C15	109.5°	90.0°
H24	C18	H25	109.5°	90.0°
H24	C18	C15	109.5°	90.0°
H25	C18	C15	109.4°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O2	N1	178.4°	90.0°
O1	C1	O2	C2	75.8°	90.0°
O1	C1	N1	C9	21.7°	90.0°
O1	C1	N1	H8	158.3°	90.0°
C1	O2	C2	C3	160.9°	90.0°
C1	O2	C2	H1	79.2°	90.0°
C1	O2	C2	H2	41.1°	90.0°
O2	C1	N1	C9	156.5°	90.0°
O2	C1	N1	H8	23.5°	90.0°
O2	C2	C3	H1	119.8°	90.0°
O2	C2	C3	H2	119.8°	90.0°
O2	C2	H1	H2	120.5°	90.0°
O2	C2	C3	C4	137.1°	90.0°
O2	C2	C3	C8	42.5°	90.0°
C2	O2	C1	N1	102.6°	90.0°
C3	C2	H1	H2	120.5°	90.0°
C2	C3	C4	C8	179.6°	90.0°
C2	C3	C4	C5	179.7°	90.0°
C2	C3	C4	H3	0.2°	90.0°
C2	C3	C8	C7	179.9°	90.0°
C2	C3	C8	H7	0.1°	90.0°
H1	C2	C3	C4	17.3°	90.0°
H1	C2	C3	C8	162.4°	90.0°
H2	C2	C3	C4	103.1°	90.0°
H2	C2	C3	C8	77.3°	90.0°
C3	C4	C5	H3	180.0°	90.0°
C3	C4	C5	C6	0.3°	90.0°
C3	C4	C5	H4	179.7°	90.0°
C4	C3	C8	C7	0.5°	90.0°
C4	C3	C8	H7	179.6°	90.0°
C8	C3	C4	C5	0.1°	90.0°
C8	C3	C4	H3	179.9°	90.0°
C3	C8	C7	C6	0.3°	90.0°
C3	C8	C7	H7	180.0°	90.0°
C3	C8	C7	H6	179.7°	90.0°
C4	C5	C6	H4	180.0°	90.0°
C4	C5	C6	C7	0.4°	90.0°
C4	C5	C6	H5	179.6°	90.0°
H3	C4	C5	C6	179.7°	90.0°
H3	C4	C5	H4	0.3°	90.0°
C5	C6	C7	H5	180.0°	90.0°
C5	C6	C7	C8	0.1°	90.0°
C5	C6	C7	H6	179.9°	90.0°
H4	C5	C6	C7	179.6°	90.0°
H4	C5	C6	H5	0.4°	90.0°
C6	C7	C8	H6	180.0°	90.0°
C6	C7	C8	H7	179.7°	90.0°
H5	C6	C7	C8	179.9°	90.0°
H5	C6	C7	H6	0.1°	90.0°
H6	C7	C8	H7	0.3°	90.0°
C9	N1	H8	C1	180.0°	90.0°
N1	C9	C10	C11	136.5°	90.0°
N1	C9	C10	H9	112.6°	90.0°
N1	C9	C11	H9	111.3°	90.0°
N1	C9	C10	O3	36.4°	90.0°
N1	C9	C11	H10	180.0°	90.0°
N1	C9	C11	H11	60.0°	90.0°
N1	C9	C11	H12	60.0°	90.0°
N1	C9	C10	N2	143.9°	90.0°
H8	N1	C9	C10	101.3°	90.0°
H8	N1	C9	C11	35.4°	90.0°
H8	N1	C9	H9	146.3°	90.0°
C10	C9	C11	H9	111.0°	90.0°
C9	C10	O3	N2	179.7°	90.0°
C10	C9	C11	H10	42.4°	90.0°
C10	C9	C11	H11	162.4°	90.0°
C10	C9	C11	H12	77.7°	90.0°
C9	C10	N2	C12	168.9°	90.0°
C9	C10	N2	H13	11.1°	90.0°
C10	C9	N1	C1	78.7°	90.0°
C11	C9	C10	O3	100.1°	90.0°
C9	C11	H10	H11	120.0°	90.0°
C9	C11	H10	H12	120.0°	90.0°
C9	C11	H11	H12	119.9°	90.0°
C11	C9	N1	C1	144.6°	90.0°
C11	C9	C10	N2	79.6°	90.0°
H9	C9	C10	O3	149.0°	90.0°
H9	C9	C11	H10	68.7°	90.0°
H9	C9	C11	H11	51.4°	90.0°
H9	C9	C11	H12	171.3°	90.0°
H9	C9	N1	C1	33.7°	90.0°
H9	C9	C10	N2	31.3°	90.0°
O3	C10	N2	C12	11.3°	90.0°
O3	C10	N2	H13	168.7°	90.0°
H10	C11	H11	H12	120.0°	90.0°
C12	N2	H13	C10	180.0°	90.0°
N2	C12	C13	C14	122.1°	90.0°
N2	C12	C13	H14	120.7°	90.0°
N2	C12	C14	H14	117.7°	90.0°
N2	C12	C13	O4	30.8°	90.0°
N2	C12	C14	H15	180.0°	90.0°
N2	C12	C14	H16	60.0°	90.0°
N2	C12	C14	H17	60.0°	90.0°
N2	C12	C13	N3	148.6°	90.0°
H13	N2	C12	C13	72.2°	90.0°
H13	N2	C12	C14	50.5°	90.0°
H13	N2	C12	H14	167.5°	90.0°
C13	C12	C14	H14	117.4°	90.0°
C12	C13	O4	N3	179.3°	90.0°
C13	C12	C14	H15	55.1°	90.0°
C13	C12	C14	H16	175.0°	90.0°
C13	C12	C14	H17	65.0°	90.0°
C12	C13	N3	N4	174.0°	90.0°
C12	C13	N3	H18	6.0°	90.0°
C13	C12	N2	C10	107.8°	90.0°
C14	C12	C13	O4	91.3°	90.0°
C12	C14	H15	H16	120.0°	90.0°
C12	C14	H15	H17	120.0°	90.0°
C12	C14	H16	H17	120.0°	90.0°
C14	C12	N2	C10	129.5°	90.0°
C14	C12	C13	N3	89.3°	90.0°
H14	C12	C13	O4	151.5°	90.0°
H14	C12	C14	H15	62.3°	90.0°
H14	C12	C14	H16	57.7°	90.0°
H14	C12	C14	H17	177.7°	90.0°
H14	C12	N2	C10	12.5°	90.0°
H14	C12	C13	N3	27.9°	90.0°
O4	C13	N3	N4	6.6°	90.0°
O4	C13	N3	H18	173.4°	90.0°
H15	C14	H16	H17	120.0°	90.0°
N3	N4	C15	O5	168.3°	90.0°
N3	N4	C15	C16	176.1°	90.0°
N3	N4	C16	C17	9.3°	90.0°
N4	N3	H18	C13	180.0°	90.0°
N3	N4	C16	H19	130.3°	90.0°
N3	N4	C16	H20	111.8°	90.0°
N3	N4	C15	C18	13.0°	90.0°
O5	C15	N4	C18	178.7°	90.0°
O5	C15	N4	C16	15.5°	90.0°
O5	C15	C18	H23	0.0°	90.0°
O5	C15	C18	H24	120.0°	90.0°
O5	C15	C18	H25	120.0°	90.0°
C15	N4	C16	C17	174.5°	90.0°
C15	N4	N3	H18	106.7°	90.0°
C15	N4	C16	H19	53.5°	90.0°
C15	N4	C16	H20	64.5°	90.0°
N4	C15	C18	H23	178.7°	90.0°
N4	C15	C18	H24	58.7°	90.0°
N4	C15	C18	H25	61.3°	90.0°
C15	N4	N3	C13	73.3°	90.0°
C17	C16	N4	H19	121.0°	90.0°
C17	C16	N4	H20	121.0°	90.0°
C16	C17	O6	N5	177.5°	90.0°
C17	C16	H19	H20	116.8°	90.0°
C16	C17	N5	H21	177.5°	90.0°
C16	C17	N5	H22	2.5°	90.0°
N4	C16	C17	O6	85.9°	90.0°
N4	C16	C17	N5	96.5°	90.0°
C16	N4	N3	H18	69.4°	90.0°
N4	C16	H19	H20	116.8°	90.0°
C16	N4	N3	C13	110.6°	90.0°
C16	N4	C15	C18	163.2°	90.0°
O6	C17	C16	H19	35.1°	90.0°
O6	C17	C16	H20	153.0°	90.0°
O6	C17	N5	H21	0.0°	90.0°
O6	C17	N5	H22	180.0°	90.0°
N5	C17	C16	H19	142.4°	90.0°
N5	C17	C16	H20	24.5°	90.0°
C17	N5	H21	H22	180.0°	90.0°
H23	C18	H24	H25	120.0°	90.0°
H23	C18	H24	C15	120.0°	90.0°
H23	C18	H25	C15	120.0°	90.0°
H24	C18	H25	C15	120.0°	90.0°

Release date:	2013-10-02
Last modified:	2013-10-02
Processing site:	RCSB