9S3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C17	doub	1.21Å	1.22Å
C17	C18	sing	1.51Å	1.50Å
C17	N2	sing	1.35Å	1.37Å
N2	C2	sing	1.47Å	1.47Å
N2	C16	sing	1.40Å	1.41Å
C2	C1	sing	1.53Å	1.52Å
C2	C3	sing	1.53Å	1.53Å
C16	C11	sing	1.39Å	1.36Å	Aromatic
C16	C15	doub	1.39Å	1.39Å	Aromatic
C11	C4	sing	1.51Å	1.51Å
C11	C12	doub	1.38Å	1.40Å	Aromatic
C4	N1	sing	1.46Å	1.45Å
C4	C3	sing	1.53Å	1.52Å
N1	C5	sing	1.40Å	1.35Å
C5	C10	sing	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C10	C9	doub	1.38Å	1.39Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
C8	C7	doub	1.38Å	1.39Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.39Å	1.40Å	Aromatic
C13	C19	sing	1.48Å	1.49Å
C19	C30	sing	1.39Å	1.39Å	Aromatic
C19	C20	doub	1.39Å	1.39Å	Aromatic
C30	C29	doub	1.38Å	1.39Å	Aromatic
C29	C22	sing	1.38Å	1.39Å	Aromatic
C22	C21	doub	1.38Å	1.39Å	Aromatic
C22	C23	sing	1.51Å	1.51Å
C21	C20	sing	1.38Å	1.39Å	Aromatic
C23	N3	sing	1.47Å	1.46Å
N3	C28	sing	1.47Å	1.45Å
N3	C24	sing	1.47Å	1.42Å
C28	C27	sing	1.53Å	1.52Å
C27	C26	sing	1.53Å	1.52Å
C26	C25	sing	1.53Å	1.52Å
C25	C24	sing	1.53Å	1.53Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C18	H183	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
C4	H4	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
N1	H1	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C30	H30	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C29	H29	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C28	H281	sing	1.09Å	1.10Å
C28	H282	sing	1.09Å	1.10Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C27	H271	sing	1.09Å	1.10Å
C27	H272	sing	1.09Å	1.10Å
C26	H261	sing	1.09Å	1.10Å
C26	H262	sing	1.09Å	1.10Å
C25	H251	sing	1.09Å	1.10Å
C25	H252	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C17	C18	122.8°	120.0°
O	C17	N2	120.2°	119.9°
C18	C17	N2	116.9°	120.0°
C17	C18	H181	109.5°	109.5°
C17	C18	H182	109.5°	109.5°
C17	C18	H183	109.5°	109.5°
C17	N2	C2	117.3°	120.5°
C17	N2	C16	125.6°	120.6°
C2	N2	C16	117.1°	118.9°
N2	C2	C1	111.4°	109.8°
N2	C2	C3	109.9°	107.8°
N2	C2	H2	108.2°	109.8°
N2	C16	C11	114.7°	120.8°
N2	C16	C15	122.6°	119.0°
C1	C2	C3	112.2°	109.8°
C1	C2	H2	107.5°	109.8°
C2	C1	H11C	109.5°	109.4°
C2	C1	H12C	109.5°	109.5°
C2	C1	H13C	109.5°	109.5°
C2	C3	C4	117.0°	108.8°
C3	C2	H2	107.5°	109.8°
C2	C3	H31C	107.6°	109.6°
C2	C3	H32C	107.6°	109.6°
C11	C16	C15	122.7°	120.2°
C16	C11	C4	121.4°	121.5°
C16	C11	C12	119.2°	119.7°
C16	C15	C14	118.2°	120.2°
C16	C15	H15	120.9°	119.8°
C4	C11	C12	119.4°	118.8°
C11	C4	N1	110.2°	109.3°
C11	C4	C3	110.8°	110.4°
C11	C4	H4	107.9°	109.3°
C11	C12	C13	119.5°	120.2°
C11	C12	H12	120.3°	119.9°
N1	C4	C3	111.6°	109.1°
C4	N1	C5	119.8°	120.0°
N1	C4	H4	108.6°	109.3°
C4	N1	H1	106.8°	120.1°
C4	C3	H31C	107.5°	109.5°
C4	C3	H32C	107.5°	109.6°
C3	C4	H4	107.7°	109.5°
N1	C5	C10	119.9°	120.0°
N1	C5	C6	120.0°	120.1°
C5	N1	H1	106.8°	120.0°
C10	C5	C6	120.1°	119.9°
C5	C10	C9	120.0°	119.9°
C5	C10	H10	120.0°	120.0°
C5	C6	C7	120.0°	119.9°
C5	C6	H6	120.0°	120.1°
C10	C9	C8	119.9°	120.1°
C9	C10	H10	120.0°	120.1°
C10	C9	H9	120.0°	120.0°
C9	C8	C7	120.3°	120.2°
C8	C9	H9	120.1°	120.0°
C9	C8	H8	119.8°	119.9°
C8	C7	C6	119.7°	120.1°
C7	C8	H8	119.9°	119.9°
C8	C7	H7	120.1°	120.0°
C7	C6	H6	120.0°	120.0°
C6	C7	H7	120.1°	119.9°
C15	C14	C13	120.3°	119.8°
C14	C15	H15	120.9°	119.9°
C15	C14	H14	119.9°	120.2°
C14	C13	C12	120.0°	119.9°
C14	C13	C19	118.4°	120.0°
C13	C14	H14	119.9°	120.1°
C12	C13	C19	121.5°	120.1°
C13	C12	H12	120.2°	119.9°
C13	C19	C30	120.2°	120.1°
C13	C19	C20	120.1°	120.1°
C30	C19	C20	119.7°	119.8°
C19	C30	C29	120.1°	119.8°
C19	C30	H30	120.0°	120.1°
C19	C20	C21	120.3°	119.9°
C19	C20	H20	119.8°	120.1°
C30	C29	C22	120.1°	120.2°
C29	C30	H30	119.9°	120.0°
C30	C29	H29	120.0°	119.9°
C29	C22	C21	120.0°	120.2°
C29	C22	C23	119.6°	119.9°
C22	C29	H29	120.0°	119.9°
C21	C22	C23	120.4°	119.9°
C22	C21	C20	119.9°	120.1°
C22	C21	H21	120.1°	119.9°
C22	C23	N3	113.3°	109.5°
C22	C23	H231	108.5°	109.4°
C22	C23	H232	108.5°	109.5°
C21	C20	H20	119.9°	120.0°
C20	C21	H21	120.0°	120.0°
C23	N3	C28	111.6°	111.0°
C23	N3	C24	111.6°	111.0°
N3	C23	H231	108.5°	109.5°
N3	C23	H232	108.5°	109.4°
C28	N3	C24	109.3°	111.2°
N3	C28	C27	106.4°	109.5°
N3	C28	H281	110.2°	109.5°
N3	C28	H282	110.2°	109.5°
N3	C24	C25	111.6°	109.5°
N3	C24	H241	108.9°	109.5°
N3	C24	H242	108.9°	109.4°
C28	C27	C26	110.5°	109.3°
C27	C28	H281	110.2°	109.4°
C27	C28	H282	110.2°	109.5°
C28	C27	H271	109.2°	109.5°
C28	C27	H272	109.2°	109.5°
C27	C26	C25	110.6°	109.1°
C26	C27	H271	109.2°	109.5°
C26	C27	H272	109.2°	109.5°
C27	C26	H261	109.2°	109.6°
C27	C26	H262	109.2°	109.5°
C26	C25	C24	111.4°	109.3°
C25	C26	H261	109.2°	109.5°
C25	C26	H262	109.2°	109.5°
C26	C25	H251	109.0°	109.5°
C26	C25	H252	109.0°	109.5°
C25	C24	H241	108.9°	109.5°
C25	C24	H242	108.9°	109.4°
C24	C25	H251	109.0°	109.5°
C24	C25	H252	109.0°	109.5°
H181	C18	H182	109.4°	109.5°
H181	C18	H183	109.5°	109.4°
H182	C18	H183	109.5°	109.5°
H11C	C1	H12C	109.5°	109.5°
H11C	C1	H13C	109.5°	109.5°
H12C	C1	H13C	109.4°	109.5°
H31C	C3	H32C	109.5°	109.7°
H231	C23	H232	109.4°	109.4°
H281	C28	H282	109.5°	109.5°
H241	C24	H242	109.5°	109.4°
H271	C27	H272	109.5°	109.5°
H261	C26	H262	109.5°	109.6°
H251	C25	H252	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C17	C18	N2	179.5°	179.7°
O	C17	N2	C2	1.1°	169.5°
O	C17	N2	C16	178.0°	10.2°
O	C17	C18	H181	0.0°	6.9°
O	C17	C18	H182	120.0°	113.1°
O	C17	C18	H183	120.0°	126.9°
C18	C17	N2	C2	179.4°	10.2°
C18	C17	N2	C16	1.5°	170.1°
C17	C18	H181	H182	120.0°	120.0°
C17	C18	H181	H183	120.0°	120.0°
C17	C18	H182	H183	120.0°	120.0°
C17	N2	C2	C16	179.2°	179.7°
C17	N2	C2	C1	105.8°	15.7°
C17	N2	C2	C3	129.2°	135.3°
C17	N2	C16	C11	133.0°	166.6°
C17	N2	C16	C15	46.7°	13.5°
N2	C17	C18	H181	179.5°	173.4°
N2	C17	C18	H182	60.5°	66.6°
N2	C17	C18	H183	59.5°	53.4°
C17	N2	C2	H2	12.2°	105.1°
N2	C2	C1	C3	123.7°	118.4°
N2	C2	C1	H2	118.4°	120.8°
N2	C2	C3	H2	117.5°	119.6°
C2	N2	C16	C11	47.9°	13.1°
C2	N2	C16	C15	132.4°	166.8°
N2	C2	C3	C4	10.3°	63.4°
N2	C2	C1	H11C	180.0°	47.8°
N2	C2	C1	H12C	60.0°	167.8°
N2	C2	C1	H13C	60.0°	72.2°
N2	C2	C3	H31C	110.7°	176.9°
N2	C2	C3	H32C	131.4°	56.5°
C16	N2	C2	C1	73.4°	164.0°
C16	N2	C2	C3	51.6°	44.4°
N2	C16	C11	C15	179.7°	180.0°
N2	C16	C11	C4	0.3°	0.3°
N2	C16	C11	C12	179.8°	179.7°
N2	C16	C15	C14	179.9°	179.9°
C16	N2	C2	H2	168.7°	75.2°
N2	C16	C15	H15	0.1°	0.1°
C1	C2	C3	H2	118.0°	120.8°
C1	C2	C3	C4	114.2°	177.0°
C2	C1	H11C	H12C	120.0°	120.0°
C2	C1	H11C	H13C	120.0°	120.0°
C2	C1	H12C	H13C	120.0°	120.0°
C1	C2	C3	H31C	124.8°	57.3°
C1	C2	C3	H32C	6.9°	63.1°
C2	C3	C4	C11	29.1°	51.6°
C2	C3	C4	N1	152.3°	171.7°
C2	C3	C4	H31C	121.1°	119.8°
C2	C3	C4	H32C	121.1°	119.8°
C3	C2	C1	H11C	56.3°	70.5°
C3	C2	C1	H12C	176.3°	49.5°
C3	C2	C1	H13C	63.7°	169.5°
C2	C3	H31C	H32C	116.6°	120.3°
C2	C3	C4	H4	88.6°	68.7°
C16	C11	C4	C12	179.5°	180.0°
C16	C11	C4	N1	160.7°	140.8°
C16	C11	C4	C3	36.7°	20.8°
C11	C16	C15	C14	0.4°	0.2°
C16	C11	C12	C13	0.6°	0.3°
C11	C16	C15	H15	179.6°	179.9°
C16	C11	C4	H4	80.9°	99.7°
C16	C11	C12	H12	179.4°	179.8°
C15	C16	C11	C4	179.9°	179.7°
C15	C16	C11	C12	0.5°	0.3°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C13	0.4°	0.0°
C16	C15	C14	H14	179.6°	180.0°
C11	C4	N1	C3	123.5°	120.8°
C11	C4	N1	H4	117.9°	119.5°
C11	C4	C3	H4	117.7°	120.4°
C11	C4	N1	C5	95.5°	85.0°
C4	C11	C12	C13	179.8°	179.7°
C11	C4	C3	H31C	150.2°	171.4°
C11	C4	C3	H32C	92.0°	68.2°
C4	C11	C12	H12	0.1°	0.2°
C11	C4	N1	H1	143.1°	95.0°
C12	C11	C4	N1	18.8°	39.2°
C12	C11	C4	C3	142.8°	159.2°
C11	C12	C13	C14	0.6°	0.1°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C19	179.1°	180.0°
C12	C11	C4	H4	99.6°	80.3°
N1	C4	C3	H4	119.2°	119.6°
C4	N1	C5	H1	121.4°	180.0°
C4	N1	C5	C10	173.6°	180.0°
C4	N1	C5	C6	5.1°	0.3°
N1	C4	C3	H31C	86.7°	68.5°
N1	C4	C3	H32C	31.2°	51.9°
C3	C4	N1	C5	141.0°	154.2°
C4	C3	C2	H2	127.9°	56.3°
C4	C3	H31C	H32C	116.6°	120.3°
C3	C4	N1	H1	19.6°	25.8°
N1	C5	C10	C6	178.7°	179.7°
N1	C5	C10	C9	179.2°	179.9°
N1	C5	C6	C7	179.1°	179.8°
C5	N1	C4	H4	22.4°	34.5°
N1	C5	C10	H10	0.7°	0.1°
N1	C5	C6	H6	0.9°	0.0°
C5	C10	C9	H10	180.0°	180.0°
C5	C10	C9	C8	0.3°	0.0°
C10	C5	C6	C7	0.3°	0.5°
C10	C5	N1	H1	52.2°	0.0°
C10	C5	C6	H6	179.6°	179.7°
C5	C10	C9	H9	179.7°	180.0°
C6	C5	C10	C9	0.5°	0.2°
C5	C6	C7	C8	0.0°	0.6°
C5	C6	C7	H6	180.0°	179.7°
C6	C5	N1	H1	126.6°	179.7°
C6	C5	C10	H10	179.5°	179.8°
C5	C6	C7	H7	180.0°	179.7°
C10	C9	C8	H9	180.0°	179.9°
C10	C9	C8	C7	0.0°	0.0°
C10	C9	C8	H8	180.0°	180.0°
C9	C8	C7	H8	180.0°	180.0°
C9	C8	C7	C6	0.2°	0.3°
C8	C9	C10	H10	179.6°	180.0°
C9	C8	C7	H7	179.9°	180.0°
C8	C7	C6	H7	180.0°	179.7°
C8	C7	C6	H6	180.0°	179.7°
C7	C8	C9	H9	180.0°	179.9°
C6	C7	C8	H8	179.8°	179.7°
C15	C14	C13	H14	180.0°	179.9°
C15	C14	C13	C12	0.6°	0.0°
C15	C14	C13	C19	179.1°	179.9°
C14	C13	C12	C19	178.5°	179.9°
C14	C13	C19	C30	34.3°	0.0°
C14	C13	C19	C20	143.7°	179.7°
C13	C14	C15	H15	179.5°	180.0°
C14	C13	C12	H12	179.4°	180.0°
C12	C13	C19	C30	147.2°	180.0°
C12	C13	C19	C20	34.8°	0.4°
C12	C13	C14	H14	179.5°	180.0°
C13	C19	C30	C20	178.1°	179.7°
C13	C19	C30	C29	179.0°	180.0°
C13	C19	C20	C21	178.9°	179.7°
C19	C13	C12	H12	0.9°	0.1°
C19	C13	C14	H14	0.9°	0.0°
C13	C19	C30	H30	1.0°	0.0°
C13	C19	C20	H20	1.0°	0.0°
C19	C30	C29	H30	180.0°	180.0°
C19	C30	C29	C22	0.4°	0.0°
C30	C19	C20	C21	0.9°	0.6°
C30	C19	C20	H20	179.1°	179.7°
C19	C30	C29	H29	179.6°	180.0°
C20	C19	C30	C29	0.9°	0.3°
C19	C20	C21	C22	0.4°	0.5°
C19	C20	C21	H20	180.0°	179.7°
C20	C19	C30	H30	179.1°	179.7°
C19	C20	C21	H21	179.6°	179.7°
C30	C29	C22	H29	180.0°	180.0°
C30	C29	C22	C21	0.1°	0.0°
C30	C29	C22	C23	179.9°	180.0°
C29	C22	C21	C23	180.0°	180.0°
C29	C22	C21	C20	0.1°	0.2°
C29	C22	C23	N3	164.1°	90.0°
C22	C29	C30	H30	179.6°	180.0°
C29	C22	C21	H21	179.9°	180.0°
C29	C22	C23	H231	43.5°	150.0°
C29	C22	C23	H232	75.3°	30.1°
C22	C21	C20	H21	180.0°	179.8°
C21	C22	C23	N3	15.9°	90.0°
C22	C21	C20	H20	179.6°	179.7°
C21	C22	C29	H29	179.9°	180.0°
C21	C22	C23	H231	136.5°	30.0°
C21	C22	C23	H232	104.7°	150.0°
C23	C22	C21	C20	179.9°	179.7°
C22	C23	N3	H231	120.6°	120.0°
C22	C23	N3	H232	120.6°	120.1°
C22	C23	N3	C28	116.4°	170.0°
C22	C23	N3	C24	121.0°	65.7°
C23	C22	C29	H29	0.1°	0.0°
C23	C22	C21	H21	0.1°	0.1°
C22	C23	H231	H232	118.2°	120.0°
C23	N3	C28	C24	123.9°	124.1°
C23	N3	C28	C27	167.2°	174.2°
C23	N3	C24	C25	171.4°	174.2°
N3	C23	H231	H232	118.3°	119.9°
C23	N3	C28	H281	73.3°	65.9°
C23	N3	C28	H282	47.6°	54.1°
C23	N3	C24	H241	51.0°	54.0°
C23	N3	C24	H242	68.3°	65.8°
N3	C28	C27	H281	119.5°	120.0°
N3	C28	C27	H282	119.5°	120.0°
N3	C28	C27	C26	62.8°	59.2°
C28	N3	C24	C25	64.7°	61.7°
C28	N3	C23	H231	123.1°	70.0°
C28	N3	C23	H232	4.2°	49.9°
N3	C28	H281	H282	121.4°	120.0°
C28	N3	C24	H241	175.0°	178.2°
C28	N3	C24	H242	55.6°	58.3°
N3	C28	C27	H271	177.1°	179.1°
N3	C28	C27	H272	57.4°	60.8°
C24	N3	C28	C27	68.9°	61.7°
N3	C24	C25	C26	52.5°	59.1°
N3	C24	C25	H241	120.3°	120.1°
N3	C24	C25	H242	120.3°	120.0°
C24	N3	C23	H231	0.4°	54.3°
C24	N3	C23	H232	118.4°	174.2°
C24	N3	C28	H281	50.6°	58.2°
C24	N3	C28	H282	171.6°	178.3°
N3	C24	H241	H242	119.0°	119.9°
N3	C24	C25	H251	172.7°	179.1°
N3	C24	C25	H252	67.8°	60.8°
C28	C27	C26	H271	120.1°	119.9°
C28	C27	C26	H272	120.2°	120.0°
C28	C27	C26	C25	52.3°	57.7°
C27	C28	H281	H282	121.4°	119.9°
C28	C27	H271	H272	119.6°	120.1°
C28	C27	C26	H261	67.9°	62.2°
C28	C27	C26	H262	172.5°	177.5°
C27	C26	C25	H261	120.2°	119.9°
C27	C26	C25	H262	120.2°	119.9°
C27	C26	C25	C24	45.8°	57.6°
C26	C27	C28	H281	56.7°	60.8°
C26	C27	C28	H282	177.7°	179.3°
C26	C27	H271	H272	119.5°	120.1°
C27	C26	H261	H262	119.5°	120.2°
C27	C26	C25	H251	166.1°	177.6°
C27	C26	C25	H252	74.5°	62.3°
C26	C25	C24	H251	120.3°	120.0°
C26	C25	C24	H252	120.3°	119.9°
C26	C25	C24	H241	172.8°	179.2°
C26	C25	C24	H242	67.9°	60.9°
C25	C26	C27	H271	172.4°	177.6°
C25	C26	C27	H272	67.9°	62.3°
C25	C26	H261	H262	119.5°	120.1°
C26	C25	H251	H252	119.1°	120.1°
C25	C24	H241	H242	119.0°	119.9°
C24	C25	C26	H261	74.3°	62.3°
C24	C25	C26	H262	166.0°	177.5°
C24	C25	H251	H252	119.2°	120.0°
H181	C18	H182	H183	120.0°	120.0°
H2	C2	C1	H11C	61.6°	168.6°
H2	C2	C1	H12C	58.4°	71.4°
H2	C2	C1	H13C	178.3°	48.6°
H2	C2	C3	H31C	6.8°	63.5°
H2	C2	C3	H32C	111.1°	176.1°
H11C	C1	H12C	H13C	120.0°	120.0°
H31C	C3	C4	H4	32.5°	51.1°
H32C	C3	C4	H4	150.3°	171.4°
H15	C15	C14	H14	0.4°	0.0°
H4	C4	N1	H1	99.0°	145.5°
H10	C10	C9	H9	0.4°	0.0°
H6	C6	C7	H7	0.0°	0.0°
H9	C9	C8	H8	0.0°	0.0°
H8	C8	C7	H7	0.1°	0.1°
H30	C30	C29	H29	0.4°	0.0°
H20	C20	C21	H21	0.4°	0.0°
H281	C28	C27	H271	63.4°	59.1°
H281	C28	C27	H272	176.9°	179.2°
H282	C28	C27	H271	57.6°	60.8°
H282	C28	C27	H272	62.1°	59.3°
H241	C24	C25	H251	67.0°	60.7°
H241	C24	C25	H252	52.5°	59.3°
H242	C24	C25	H251	52.4°	59.2°
H242	C24	C25	H252	171.8°	179.2°
H271	C27	C26	H261	52.3°	57.7°
H271	C27	C26	H262	67.4°	62.6°
H272	C27	C26	H261	171.9°	177.8°
H272	C27	C26	H262	52.3°	57.5°
H261	C26	C25	H251	46.0°	57.7°
H261	C26	C25	H252	165.4°	177.8°
H262	C26	C25	H251	73.7°	62.5°
H262	C26	C25	H252	45.7°	57.6°

Release date:	2014-10-08
Definition date:	2014-08-31
Last modified:	2014-10-03
Release status:	REL
Processing site:	EBI
Derived from:	4UYH