PRD_001235

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
SE1	C3	sing	1.98Å	1.89Å
C3	C2	doub	1.36Å	1.35Å
N1	C2	sing	1.34Å	1.37Å
C2	C1	sing	1.47Å	1.47Å
C1	O1	doub	1.22Å	1.24Å
C3	H1	sing	1.08Å	1.08Å
N2	C4	sing	1.48Å	1.44Å
N2	H2	sing	0.97Å	1.00Å
C4	C5	sing	1.51Å	1.52Å
C4	C6	sing	1.53Å	1.57Å
C4	H3	sing	1.09Å	1.10Å
C6	C7	sing	1.53Å	1.55Å
C6	C8	sing	1.53Å	1.53Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
SE2	C11	sing	1.98Å	1.90Å
C11	C10	doub	1.36Å	1.35Å
N3	C10	sing	1.34Å	1.41Å
C10	C9	sing	1.48Å	1.48Å
C9	O2	doub	1.22Å	1.25Å
C11	H11	sing	1.08Å	1.08Å
N4	C12	sing	1.48Å	1.47Å
N4	H12	sing	0.97Å	1.00Å
C12	C13	sing	1.51Å	1.51Å
C12	C14	sing	1.53Å	1.58Å
C12	H13	sing	1.09Å	1.10Å
C14	C15	sing	1.53Å	1.54Å
C14	C16	sing	1.53Å	1.55Å
C14	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C15	H16	sing	1.09Å	1.10Å
C15	H17	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
C16	H19	sing	1.09Å	1.10Å
C16	H20	sing	1.09Å	1.10Å
SE3	C19	sing	1.98Å	1.91Å
C19	C18	doub	1.36Å	1.33Å
N5	C18	sing	1.34Å	1.38Å
C18	C17	sing	1.47Å	1.44Å
C17	O3	doub	1.22Å	1.23Å
C19	H21	sing	1.08Å	1.08Å
N6	C20	sing	1.48Å	1.45Å
N6	H22	sing	0.97Å	1.00Å
C20	C21	sing	1.51Å	1.51Å
C20	C22	sing	1.53Å	1.61Å
C20	H23	sing	1.09Å	1.10Å
C22	C23	sing	1.53Å	1.56Å
C22	C24	sing	1.53Å	1.58Å
C22	H24	sing	1.09Å	1.10Å
C23	H25	sing	1.09Å	1.10Å
C23	H26	sing	1.09Å	1.10Å
C23	H27	sing	1.09Å	1.10Å
C24	H28	sing	1.09Å	1.10Å
C24	H29	sing	1.09Å	1.10Å
C24	H30	sing	1.09Å	1.10Å
C1	N2	sing	1.36Å	1.41Å
SE1	C21	sing	1.99Å	1.89Å
N1	C21	doub	1.30Å	1.38Å
C5	N3	doub	1.30Å	1.41Å
C5	SE2	sing	1.99Å	1.89Å
C9	N4	sing	1.36Å	1.42Å
C13	SE3	sing	1.99Å	1.89Å
C13	N5	doub	1.30Å	1.37Å
C17	N6	sing	1.36Å	1.43Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
SE1	C3	C2	114.1°	100.2°
SE1	C3	H1	122.9°	129.9°
C3	SE1	C21	83.0°	90.9°
C3	C2	N1	115.3°	122.7°
C3	C2	C1	129.3°	118.0°
C2	C3	H1	123.0°	129.9°
N1	C2	C1	115.4°	119.3°
C2	N1	C21	113.8°	125.5°
C2	C1	O1	123.0°	119.8°
C2	C1	N2	114.4°	120.5°
O1	C1	N2	122.6°	119.8°
C4	N2	H2	115.3°	122.2°
N2	C4	C5	88.9°	109.6°
N2	C4	C6	114.9°	109.4°
N2	C4	H3	111.0°	109.4°
C4	N2	C1	129.3°	115.8°
H2	N2	C1	115.3°	122.1°
C5	C4	C6	121.7°	109.4°
C5	C4	H3	109.7°	109.5°
C4	C5	N3	127.9°	130.1°
C4	C5	SE2	120.0°	129.2°
C6	C4	H3	109.2°	109.4°
C4	C6	C7	122.7°	109.4°
C4	C6	C8	111.9°	109.5°
C4	C6	H4	103.1°	109.5°
C7	C6	C8	109.9°	109.5°
C7	C6	H4	103.3°	109.5°
C6	C7	H5	109.5°	109.5°
C6	C7	H6	109.5°	109.4°
C6	C7	H7	109.5°	109.5°
C8	C6	H4	103.4°	109.5°
C6	C8	H8	109.5°	109.5°
C6	C8	H9	109.5°	109.4°
C6	C8	H10	109.5°	109.4°
H5	C7	H6	109.5°	109.5°
H5	C7	H7	109.4°	109.5°
H6	C7	H7	109.4°	109.4°
H8	C8	H9	109.4°	109.5°
H8	C8	H10	109.4°	109.5°
H9	C8	H10	109.5°	109.5°
SE2	C11	C10	113.3°	100.1°
SE2	C11	H11	123.3°	130.0°
C11	SE2	C5	85.2°	90.9°
C11	C10	N3	115.5°	122.7°
C11	C10	C9	125.6°	118.0°
C10	C11	H11	123.3°	129.9°
N3	C10	C9	118.8°	119.2°
C10	N3	C5	113.9°	125.5°
C10	C9	O2	123.3°	119.7°
C10	C9	N4	116.5°	120.6°
O2	C9	N4	120.1°	119.7°
C12	N4	H12	115.7°	122.2°
N4	C12	C13	103.0°	110.0°
N4	C12	C14	105.8°	109.4°
N4	C12	H13	110.3°	109.4°
C12	N4	C9	128.6°	115.6°
H12	N4	C9	115.7°	122.2°
C13	C12	C14	118.7°	109.4°
C13	C12	H13	109.7°	109.4°
C12	C13	SE3	128.9°	128.9°
C12	C13	N5	117.7°	130.4°
C14	C12	H13	108.9°	109.3°
C12	C14	C15	115.6°	109.5°
C12	C14	C16	111.3°	109.5°
C12	C14	H14	108.6°	109.4°
C15	C14	C16	103.1°	109.5°
C15	C14	H14	109.1°	109.5°
C14	C15	H15	109.5°	109.4°
C14	C15	H16	109.5°	109.4°
C14	C15	H17	109.5°	109.5°
C16	C14	H14	109.0°	109.5°
C14	C16	H18	109.5°	109.5°
C14	C16	H19	109.5°	109.5°
C14	C16	H20	109.5°	109.5°
H15	C15	H16	109.5°	109.4°
H15	C15	H17	109.5°	109.5°
H16	C15	H17	109.4°	109.5°
H18	C16	H19	109.5°	109.4°
H18	C16	H20	109.4°	109.5°
H19	C16	H20	109.5°	109.5°
SE3	C19	C18	114.5°	100.1°
SE3	C19	H21	122.7°	130.0°
C19	SE3	C13	82.8°	91.0°
C19	C18	N5	114.5°	122.7°
C19	C18	C17	131.8°	117.7°
C18	C19	H21	122.8°	130.0°
N5	C18	C17	113.4°	119.6°
C18	N5	C13	114.9°	125.5°
C18	C17	O3	124.3°	119.4°
C18	C17	N6	106.7°	121.1°
O3	C17	N6	128.9°	119.5°
C20	N6	H22	114.7°	122.2°
N6	C20	C21	113.4°	109.9°
N6	C20	C22	92.5°	109.4°
N6	C20	H23	110.8°	109.4°
C20	N6	C17	130.5°	115.6°
H22	N6	C17	114.8°	122.3°
C21	C20	C22	120.6°	109.4°
C21	C20	H23	109.8°	109.4°
C20	C21	SE1	123.3°	129.1°
C20	C21	N1	122.9°	130.2°
C22	C20	H23	108.6°	109.4°
C20	C22	C23	121.9°	109.5°
C20	C22	C24	114.3°	109.5°
C20	C22	H24	99.3°	109.5°
C23	C22	C24	115.8°	109.4°
C23	C22	H24	99.5°	109.5°
C22	C23	H25	109.5°	109.5°
C22	C23	H26	109.4°	109.4°
C22	C23	H27	109.5°	109.5°
C24	C22	H24	99.5°	109.5°
C22	C24	H28	109.5°	109.4°
C22	C24	H29	109.5°	109.4°
C22	C24	H30	109.5°	109.5°
H25	C23	H26	109.5°	109.5°
H25	C23	H27	109.5°	109.5°
H26	C23	H27	109.5°	109.4°
H28	C24	H29	109.4°	109.5°
H28	C24	H30	109.5°	109.5°
H29	C24	H30	109.5°	109.5°
SE1	C21	N1	113.7°	100.8°
N3	C5	SE2	112.1°	100.7°
SE3	C13	N5	113.3°	100.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
SE1	C3	C2	H1	180.0°	180.0°
SE1	C3	C2	N1	0.5°	0.2°
SE1	C3	C2	C1	179.2°	180.0°
C3	SE1	C21	C20	178.3°	179.8°
C3	SE1	C21	N1	1.1°	0.2°
C3	C2	N1	C1	178.9°	179.8°
C3	C2	C1	O1	14.7°	0.8°
C3	C2	C1	N2	165.4°	179.0°
C2	C3	SE1	C21	0.3°	0.2°
C3	C2	N1	C21	1.4°	0.0°
N1	C2	C1	O1	164.0°	179.1°
N1	C2	C3	H1	179.5°	179.8°
C2	N1	C21	C20	178.9°	179.8°
N1	C2	C1	N2	15.9°	1.2°
C2	N1	C21	SE1	1.7°	0.1°
C2	C1	O1	N2	179.9°	179.8°
C1	C2	C3	H1	0.8°	0.0°
C2	C1	N2	C4	178.3°	177.6°
C2	C1	N2	H2	1.8°	2.5°
C1	C2	N1	C21	179.7°	179.8°
O1	C1	N2	C4	1.6°	2.7°
O1	C1	N2	H2	178.4°	177.3°
H1	C3	SE1	C21	179.7°	179.8°
C4	N2	H2	C1	180.0°	180.0°
N2	C4	C5	C6	118.9°	120.0°
N2	C4	C5	H3	111.9°	120.1°
N2	C4	C6	H3	125.4°	119.9°
N2	C4	C6	C7	81.7°	59.8°
N2	C4	C6	C8	144.3°	179.8°
N2	C4	C6	H4	33.7°	60.2°
N2	C4	C5	N3	73.5°	16.3°
N2	C4	C5	SE2	104.1°	163.7°
H2	N2	C4	C5	85.5°	17.3°
H2	N2	C4	C6	39.3°	137.4°
H2	N2	C4	H3	163.8°	102.8°
C5	C4	C6	H3	129.4°	119.9°
C5	C4	C6	C7	23.5°	60.3°
C5	C4	C6	C8	110.6°	59.7°
C5	C4	C6	H4	138.9°	179.7°
C4	C5	SE2	C11	178.8°	179.6°
C4	C5	N3	C10	178.4°	179.6°
C5	C4	N2	C1	94.5°	162.7°
C4	C5	N3	SE2	177.7°	180.0°
C4	C6	C7	C8	134.8°	120.0°
C4	C6	C7	H4	115.3°	120.0°
C4	C6	C8	H4	110.3°	120.0°
C4	C6	C7	H5	180.0°	65.4°
C4	C6	C7	H6	60.0°	174.6°
C4	C6	C7	H7	60.0°	54.7°
C4	C6	C8	H8	180.0°	37.3°
C4	C6	C8	H9	60.0°	157.4°
C4	C6	C8	H10	60.0°	82.7°
C6	C4	N2	C1	140.6°	42.6°
C6	C4	C5	N3	45.5°	136.3°
C6	C4	C5	SE2	137.0°	43.7°
H3	C4	C6	C7	152.9°	179.7°
H3	C4	C6	C8	18.9°	60.3°
H3	C4	C6	H4	91.7°	59.7°
H3	C4	N2	C1	16.2°	77.3°
H3	C4	C5	N3	174.6°	103.8°
H3	C4	C5	SE2	7.8°	76.2°
C7	C6	C8	H4	109.7°	120.0°
C6	C7	H5	H6	120.0°	120.0°
C6	C7	H5	H7	120.0°	120.1°
C6	C7	H6	H7	120.0°	120.0°
C7	C6	C8	H8	40.0°	157.3°
C7	C6	C8	H9	80.0°	82.7°
C7	C6	C8	H10	160.0°	37.3°
C8	C6	C7	H5	45.1°	54.6°
C8	C6	C7	H6	165.2°	65.4°
C8	C6	C7	H7	74.8°	174.7°
C6	C8	H8	H9	120.0°	120.0°
C6	C8	H8	H10	120.0°	120.0°
C6	C8	H9	H10	120.0°	119.9°
H4	C6	C7	H5	64.7°	174.6°
H4	C6	C7	H6	55.3°	54.6°
H4	C6	C7	H7	175.3°	65.3°
H4	C6	C8	H8	69.7°	82.7°
H4	C6	C8	H9	170.3°	37.3°
H4	C6	C8	H10	50.3°	157.3°
H5	C7	H6	H7	120.0°	120.0°
H8	C8	H9	H10	119.9°	120.0°
SE2	C11	C10	H11	180.0°	180.0°
SE2	C11	C10	N3	0.9°	0.2°
SE2	C11	C10	C9	178.8°	180.0°
C11	SE2	C5	N3	0.9°	0.4°
C11	C10	N3	C9	178.0°	179.8°
C11	C10	C9	O2	44.4°	0.6°
C11	C10	N3	C5	0.2°	0.2°
C10	C11	SE2	C5	1.1°	0.3°
C11	C10	C9	N4	138.7°	179.4°
N3	C10	C9	O2	133.4°	179.2°
N3	C10	C11	H11	179.0°	179.8°
C10	N3	C5	SE2	0.7°	0.4°
N3	C10	C9	N4	43.5°	0.9°
C10	C9	O2	N4	176.8°	179.9°
C9	C10	C11	H11	1.1°	0.0°
C10	C9	N4	C12	176.0°	178.1°
C10	C9	N4	H12	4.0°	1.9°
C9	C10	N3	C5	178.2°	179.6°
O2	C9	N4	C12	1.0°	1.9°
O2	C9	N4	H12	179.0°	178.1°
H11	C11	SE2	C5	178.9°	179.7°
C12	N4	H12	C9	180.0°	180.0°
N4	C12	C13	C14	116.5°	120.2°
N4	C12	C13	H13	117.4°	120.1°
N4	C12	C14	H13	118.5°	119.7°
N4	C12	C14	C15	81.9°	65.0°
N4	C12	C14	C16	35.3°	174.9°
N4	C12	C14	H14	155.2°	54.9°
N4	C12	C13	SE3	130.7°	177.9°
N4	C12	C13	N5	51.2°	2.0°
H12	N4	C12	C13	53.8°	11.4°
H12	N4	C12	C14	71.5°	131.6°
H12	N4	C12	H13	170.9°	108.7°
C13	C12	C14	H13	126.5°	119.7°
C13	C12	C14	C15	33.1°	55.5°
C13	C12	C14	C16	150.3°	64.5°
C13	C12	C14	H14	89.8°	175.5°
C12	C13	SE3	C19	178.9°	179.8°
C12	C13	N5	C18	179.2°	179.8°
C13	C12	N4	C9	126.2°	168.6°
C12	C13	SE3	N5	178.2°	179.9°
C12	C14	C15	C16	121.6°	120.0°
C12	C14	C15	H14	122.7°	119.9°
C12	C14	C16	H14	119.8°	120.0°
C12	C14	C15	H15	180.0°	65.4°
C12	C14	C15	H16	60.0°	174.6°
C12	C14	C15	H17	60.0°	54.6°
C12	C14	C16	H18	180.0°	44.0°
C12	C14	C16	H19	60.0°	164.0°
C12	C14	C16	H20	60.0°	76.0°
C14	C12	N4	C9	108.5°	48.4°
C14	C12	C13	SE3	112.8°	57.7°
C14	C12	C13	N5	65.3°	122.2°
H13	C12	C14	C15	159.6°	175.2°
H13	C12	C14	C16	83.3°	55.2°
H13	C12	C14	H14	36.7°	64.8°
H13	C12	N4	C9	9.1°	71.3°
H13	C12	C13	SE3	13.3°	62.0°
H13	C12	C13	N5	168.6°	118.1°
C15	C14	C16	H14	115.8°	120.0°
C14	C15	H15	H16	120.0°	119.9°
C14	C15	H15	H17	120.0°	120.0°
C14	C15	H16	H17	120.0°	120.0°
C15	C14	C16	H18	55.5°	164.0°
C15	C14	C16	H19	175.5°	76.0°
C15	C14	C16	H20	64.5°	44.0°
C16	C14	C15	H15	58.4°	54.6°
C16	C14	C15	H16	61.6°	65.3°
C16	C14	C15	H17	178.4°	174.6°
C14	C16	H18	H19	120.0°	120.0°
C14	C16	H18	H20	120.0°	120.0°
C14	C16	H19	H20	120.0°	120.0°
H14	C14	C15	H15	57.3°	174.6°
H14	C14	C15	H16	177.3°	54.7°
H14	C14	C15	H17	62.7°	65.3°
H14	C14	C16	H18	60.3°	76.0°
H14	C14	C16	H19	59.8°	44.0°
H14	C14	C16	H20	179.8°	164.0°
H15	C15	H16	H17	120.0°	120.1°
H18	C16	H19	H20	120.0°	120.0°
SE3	C19	C18	H21	180.0°	179.8°
SE3	C19	C18	N5	2.7°	0.2°
SE3	C19	C18	C17	176.0°	179.9°
C19	SE3	C13	N5	0.8°	0.3°
C19	C18	N5	C17	174.5°	179.9°
C19	C18	C17	O3	5.9°	0.4°
C18	C19	SE3	C13	1.1°	0.2°
C19	C18	N5	C13	3.3°	0.0°
C19	C18	C17	N6	178.5°	179.4°
N5	C18	C17	O3	167.4°	179.5°
N5	C18	C19	H21	177.3°	180.0°
C18	N5	C13	SE3	2.4°	0.2°
N5	C18	C17	N6	8.2°	0.6°
C18	C17	O3	N6	174.5°	179.9°
C17	C18	C19	H21	4.1°	0.1°
C18	C17	N6	C20	175.4°	179.1°
C18	C17	N6	H22	4.6°	1.2°
C17	C18	N5	C13	177.9°	179.9°
O3	C17	N6	C20	0.1°	1.1°
O3	C17	N6	H22	179.9°	178.7°
H21	C19	SE3	C13	179.0°	179.9°
C20	N6	H22	C17	180.0°	179.8°
N6	C20	C21	C22	108.1°	120.1°
N6	C20	C21	H23	124.6°	120.1°
N6	C20	C22	H23	112.9°	119.8°
N6	C20	C22	C23	115.7°	67.9°
N6	C20	C22	C24	96.7°	172.1°
N6	C20	C22	H24	8.2°	52.1°
N6	C20	C21	SE1	111.0°	171.0°
N6	C20	C21	N1	65.9°	9.1°
H22	N6	C20	C21	67.0°	3.8°
H22	N6	C20	C22	58.0°	123.9°
H22	N6	C20	H23	169.0°	116.3°
C21	C20	C22	H23	127.9°	119.8°
C21	C20	C22	C23	3.5°	52.5°
C21	C20	C22	C24	144.1°	67.4°
C21	C20	C22	H24	111.0°	172.6°
C20	C21	SE1	N1	177.2°	179.9°
C21	C20	N6	C17	113.0°	176.0°
C20	C22	C23	C24	147.2°	120.0°
C20	C22	C23	H24	107.3°	120.0°
C20	C22	C24	H24	104.8°	120.0°
C20	C22	C23	H25	180.0°	174.3°
C20	C22	C23	H26	60.0°	54.3°
C20	C22	C23	H27	60.0°	65.6°
C20	C22	C24	H28	180.0°	49.4°
C20	C22	C24	H29	60.0°	169.4°
C20	C22	C24	H30	60.0°	70.6°
C22	C20	C21	SE1	140.9°	50.9°
C22	C20	C21	N1	42.2°	129.2°
C22	C20	N6	C17	122.0°	55.8°
H23	C20	C22	C23	131.4°	172.3°
H23	C20	C22	C24	16.2°	52.3°
H23	C20	C22	H24	121.1°	67.7°
H23	C20	C21	SE1	13.5°	68.9°
H23	C20	C21	N1	169.5°	111.1°
H23	C20	N6	C17	11.0°	63.9°
C23	C22	C24	H24	105.5°	120.0°
C22	C23	H25	H26	120.0°	120.0°
C22	C23	H25	H27	120.0°	120.1°
C22	C23	H26	H27	120.0°	120.0°
C23	C22	C24	H28	30.3°	169.4°
C23	C22	C24	H29	89.7°	70.6°
C23	C22	C24	H30	150.3°	49.4°
C24	C22	C23	H25	32.8°	65.7°
C24	C22	C23	H26	152.8°	174.3°
C24	C22	C23	H27	87.2°	54.4°
C22	C24	H28	H29	120.0°	119.9°
C22	C24	H28	H30	120.0°	120.0°
C22	C24	H29	H30	120.0°	120.0°
H24	C22	C23	H25	72.7°	54.2°
H24	C22	C23	H26	47.3°	65.7°
H24	C22	C23	H27	167.3°	174.3°
H24	C22	C24	H28	75.2°	70.6°
H24	C22	C24	H29	164.8°	49.4°
H24	C22	C24	H30	44.8°	169.4°
H25	C23	H26	H27	120.0°	120.0°
H28	C24	H29	H30	120.0°	120.1°

Release date:	2015-03-04
Last modified:	2023-11-03
Processing site:	PDBE