U4N

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F4	C2	sing	1.40Å	1.39Å
F3	C2	sing	1.40Å	1.38Å
C2	C5	sing	1.53Å	1.55Å
C2	F1	sing	1.40Å	1.38Å
C5	S6	sing	1.81Å	1.82Å
O8	S6	doub	1.42Å	1.41Å
O7	S6	doub	1.42Å	1.43Å
S6	N9	sing	1.66Å	1.63Å
N9	C10	sing	1.40Å	1.38Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	C39	sing	1.41Å	1.43Å	Aromatic
C38	C39	doub	1.40Å	1.41Å	Aromatic
C38	C37	sing	1.36Å	1.37Å	Aromatic
C11	C12	sing	1.39Å	1.40Å	Aromatic
C39	C34	sing	1.42Å	1.43Å	Aromatic
C37	C36	doub	1.39Å	1.39Å	Aromatic
C12	C13	doub	1.37Å	1.39Å	Aromatic
C34	C13	sing	1.41Å	1.40Å	Aromatic
C34	C35	doub	1.40Å	1.44Å	Aromatic
C36	C35	sing	1.36Å	1.36Å	Aromatic
C13	O14	sing	1.36Å	1.34Å
C25	C26	doub	1.38Å	1.38Å	Aromatic
C25	N24	sing	1.32Å	1.32Å	Aromatic
O14	C15	sing	1.36Å	1.34Å
C26	C21	sing	1.40Å	1.42Å	Aromatic
N24	C23	doub	1.32Å	1.33Å	Aromatic
C15	N16	doub	1.32Å	1.34Å	Aromatic
C15	C20	sing	1.40Å	1.42Å	Aromatic
C21	C20	sing	1.48Å	1.50Å
C21	N22	doub	1.33Å	1.35Å	Aromatic
N16	C17	sing	1.32Å	1.32Å	Aromatic
C20	C19	doub	1.40Å	1.42Å	Aromatic
C23	N22	sing	1.32Å	1.33Å	Aromatic
C23	N27	sing	1.38Å	1.37Å
N27	C28	sing	1.47Å	1.47Å
C17	C18	doub	1.38Å	1.39Å	Aromatic
C19	C18	sing	1.38Å	1.40Å	Aromatic
C33	C28	sing	1.53Å	1.53Å
C33	N32	sing	1.47Å	1.47Å
C28	C29	sing	1.53Å	1.53Å
C29	C30	sing	1.53Å	1.54Å
N32	C31	sing	1.47Å	1.48Å
C31	C30	sing	1.53Å	1.55Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C11	H3	sing	1.08Å	1.08Å
C12	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
C18	H6	sing	1.08Å	1.08Å
C19	H7	sing	1.08Å	1.08Å
C30	H8	sing	1.09Å	1.10Å
C30	H9	sing	1.09Å	1.10Å
C31	H10	sing	1.09Å	1.10Å
C31	H11	sing	1.09Å	1.10Å
C33	H12	sing	1.09Å	1.10Å
C33	H13	sing	1.09Å	1.10Å
C35	H14	sing	1.08Å	1.08Å
C36	H15	sing	1.08Å	1.08Å
C37	H16	sing	1.08Å	1.08Å
C38	H17	sing	1.08Å	1.08Å
N9	H18	sing	0.97Å	1.00Å
C25	H19	sing	1.08Å	1.08Å
C26	H20	sing	1.08Å	1.08Å
N27	H21	sing	0.97Å	1.00Å
C28	H22	sing	1.09Å	1.10Å
C29	H23	sing	1.09Å	1.10Å
C29	H24	sing	1.09Å	1.10Å
N32	H25	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F4	C2	F3	107.3°	109.5°
F4	C2	C5	115.9°	109.5°
F4	C2	F1	107.0°	109.5°
F3	C2	C5	107.4°	109.5°
F3	C2	F1	107.8°	109.5°
C5	C2	F1	111.2°	109.5°
C2	C5	S6	115.4°	109.5°
C2	C5	H1	108.0°	109.4°
C2	C5	H2	107.9°	109.5°
C5	S6	O8	110.4°	110.6°
C5	S6	O7	104.6°	110.5°
C5	S6	N9	108.3°	104.4°
S6	C5	H1	107.9°	109.5°
S6	C5	H2	108.0°	109.5°
O8	S6	O7	120.8°	121.1°
O8	S6	N9	103.2°	104.3°
O7	S6	N9	109.1°	104.2°
S6	N9	C10	121.8°	120.0°
S6	N9	H18	106.3°	120.0°
N9	C10	C11	119.0°	120.2°
N9	C10	C39	120.9°	120.2°
C10	N9	H18	106.3°	120.0°
C11	C10	C39	120.2°	119.5°
C10	C11	C12	119.2°	120.8°
C10	C11	H3	120.4°	119.6°
C10	C39	C38	122.5°	121.2°
C10	C39	C34	119.9°	119.3°
C39	C38	C37	120.5°	119.7°
C38	C39	C34	117.6°	119.4°
C39	C38	H17	119.7°	120.2°
C38	C37	C36	122.0°	120.9°
C38	C37	H16	119.0°	119.6°
C37	C38	H17	119.8°	120.1°
C11	C12	C13	121.6°	121.1°
C12	C11	H3	120.4°	119.6°
C11	C12	H4	119.2°	119.4°
C39	C34	C13	117.9°	119.5°
C39	C34	C35	120.1°	119.3°
C37	C36	C35	120.3°	121.0°
C37	C36	H15	119.8°	119.5°
C36	C37	H16	119.0°	119.5°
C12	C13	C34	121.1°	119.8°
C12	C13	O14	121.7°	120.1°
C13	C12	H4	119.2°	119.5°
C13	C34	C35	121.9°	121.2°
C34	C13	O14	117.1°	120.1°
C34	C35	C36	119.5°	119.7°
C34	C35	H14	120.3°	120.1°
C36	C35	H14	120.3°	120.2°
C35	C36	H15	119.9°	119.5°
C13	O14	C15	127.9°	118.0°
C26	C25	N24	120.4°	119.3°
C25	C26	C21	119.3°	118.4°
C26	C25	H19	119.8°	120.3°
C25	C26	H20	120.4°	120.8°
C25	N24	C23	120.4°	121.0°
N24	C25	H19	119.8°	120.3°
O14	C15	N16	119.3°	119.8°
O14	C15	C20	118.8°	119.8°
C26	C21	C20	125.9°	120.5°
C26	C21	N22	115.9°	119.0°
C21	C26	H20	120.3°	120.8°
N24	C23	N22	120.8°	121.7°
N24	C23	N27	117.6°	119.2°
N16	C15	C20	122.0°	120.4°
C15	N16	C17	122.2°	121.8°
C15	C20	C21	124.3°	120.6°
C15	C20	C19	116.0°	118.8°
C20	C21	N22	118.2°	120.5°
C21	C20	C19	119.7°	120.6°
C21	N22	C23	123.2°	120.6°
N16	C17	C18	120.1°	121.1°
N16	C17	H5	120.0°	119.5°
C20	C19	C18	119.8°	118.4°
C20	C19	H7	120.1°	120.8°
N22	C23	N27	121.6°	119.2°
C23	N27	C28	122.4°	120.0°
C23	N27	H21	106.2°	120.0°
N27	C28	C33	110.1°	109.5°
N27	C28	C29	108.1°	109.5°
C28	N27	H21	106.1°	119.9°
N27	C28	H22	110.2°	109.5°
C17	C18	C19	119.9°	119.5°
C18	C17	H5	120.0°	119.4°
C17	C18	H6	120.0°	120.3°
C19	C18	H6	120.0°	120.2°
C18	C19	H7	120.1°	120.8°
C28	C33	N32	109.5°	109.5°
C33	C28	C29	109.9°	109.3°
C28	C33	H12	109.4°	109.4°
C28	C33	H13	109.5°	109.5°
C33	C28	H22	109.3°	109.5°
C33	N32	C31	113.9°	111.2°
N32	C33	H12	109.5°	109.5°
N32	C33	H13	109.4°	109.4°
C33	N32	H25	108.4°	111.0°
C28	C29	C30	110.1°	109.1°
C29	C28	H22	109.3°	109.5°
C28	C29	H23	109.3°	109.5°
C28	C29	H24	109.3°	109.6°
C29	C30	C31	111.3°	109.3°
C29	C30	H8	109.0°	109.4°
C29	C30	H9	109.0°	109.5°
C30	C29	H23	109.3°	109.5°
C30	C29	H24	109.3°	109.5°
N32	C31	C30	109.7°	109.5°
N32	C31	H10	109.4°	109.5°
N32	C31	H11	109.4°	109.5°
C31	N32	H25	108.3°	111.0°
C31	C30	H8	109.0°	109.5°
C31	C30	H9	109.0°	109.5°
C30	C31	H10	109.4°	109.4°
C30	C31	H11	109.4°	109.5°
H1	C5	H2	109.5°	109.5°
H8	C30	H9	109.5°	109.6°
H10	C31	H11	109.5°	109.4°
H12	C33	H13	109.5°	109.5°
H23	C29	H24	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F4	C2	F3	C5	125.2°	120.0°
F4	C2	F3	F1	114.9°	120.0°
F4	C2	C5	F1	122.4°	120.0°
F4	C2	C5	S6	67.0°	60.0°
F4	C2	C5	H1	172.2°	60.0°
F4	C2	C5	H2	53.9°	180.0°
F3	C2	C5	F1	117.7°	120.0°
F3	C2	C5	S6	173.1°	180.0°
F3	C2	C5	H1	52.2°	60.0°
F3	C2	C5	H2	66.1°	60.0°
C2	C5	S6	H1	120.9°	120.0°
C2	C5	S6	H2	120.8°	120.0°
C2	C5	S6	O8	30.7°	68.4°
C2	C5	S6	O7	162.2°	68.4°
C2	C5	S6	N9	81.6°	180.0°
C2	C5	H1	H2	117.3°	120.0°
F1	C2	C5	S6	55.4°	60.0°
F1	C2	C5	H1	65.5°	180.0°
F1	C2	C5	H2	176.2°	60.0°
C5	S6	O8	O7	122.4°	131.5°
C5	S6	O8	N9	115.6°	111.7°
C5	S6	O7	N9	115.7°	111.7°
C5	S6	N9	C10	84.7°	60.0°
S6	C5	H1	H2	117.3°	120.0°
C5	S6	N9	H18	153.6°	120.0°
O8	S6	O7	N9	119.2°	116.7°
O8	S6	N9	C10	158.3°	176.0°
O8	S6	C5	H1	151.6°	51.6°
O8	S6	C5	H2	90.1°	171.6°
O8	S6	N9	H18	36.6°	3.9°
O7	S6	N9	C10	28.7°	56.1°
O7	S6	C5	H1	77.0°	171.6°
O7	S6	C5	H2	41.3°	51.6°
O7	S6	N9	H18	93.1°	124.0°
S6	N9	C10	H18	121.7°	180.0°
S6	N9	C10	C11	78.1°	35.5°
S6	N9	C10	C39	101.6°	144.5°
N9	S6	C5	H1	39.2°	60.0°
N9	S6	C5	H2	157.5°	60.0°
N9	C10	C11	C39	179.7°	180.0°
N9	C10	C39	C38	0.3°	0.8°
N9	C10	C11	C12	179.5°	180.0°
N9	C10	C39	C34	179.7°	179.5°
N9	C10	C11	H3	0.5°	0.3°
C11	C10	C39	C38	180.0°	179.1°
C10	C11	C12	H3	180.0°	179.6°
C11	C10	C39	C34	0.6°	0.5°
C10	C11	C12	C13	1.2°	0.3°
C10	C11	C12	H4	178.8°	179.7°
C11	C10	N9	H18	43.6°	144.5°
C10	C39	C38	C34	179.4°	178.7°
C10	C39	C38	C37	179.0°	179.8°
C39	C10	C11	C12	0.2°	0.1°
C10	C39	C34	C13	0.4°	0.8°
C10	C39	C34	C35	179.8°	179.8°
C39	C10	C11	H3	179.8°	179.7°
C10	C39	C38	H17	1.0°	1.3°
C39	C10	N9	H18	136.6°	35.5°
C39	C38	C37	H17	180.0°	178.9°
C39	C38	C37	C36	1.4°	0.6°
C38	C39	C34	C13	179.8°	179.5°
C38	C39	C34	C35	0.8°	1.1°
C39	C38	C37	H16	178.6°	179.5°
C37	C38	C39	C34	1.6°	1.1°
C38	C37	C36	H16	180.0°	179.9°
C38	C37	C36	C35	0.3°	0.0°
C38	C37	C36	H15	179.7°	180.0°
C11	C12	C13	H4	180.0°	180.0°
C11	C12	C13	C34	1.4°	0.0°
C11	C12	C13	O14	179.3°	180.0°
C39	C34	C13	C12	0.6°	0.5°
C39	C34	C13	C35	179.4°	179.4°
C39	C34	C35	C36	0.3°	0.5°
C39	C34	C13	O14	178.6°	179.4°
C39	C34	C35	H14	179.7°	179.5°
C34	C39	C38	H17	178.4°	180.0°
C37	C36	C35	C34	0.5°	0.0°
C37	C36	C35	H15	180.0°	180.0°
C37	C36	C35	H14	179.4°	180.0°
C36	C37	C38	H17	178.6°	179.5°
C12	C13	C34	O14	178.0°	180.0°
C12	C13	C34	C35	178.8°	180.0°
C12	C13	O14	C15	50.4°	93.7°
C13	C12	C11	H3	178.8°	179.9°
C13	C34	C35	C36	179.1°	180.0°
C34	C13	O14	C15	131.7°	86.3°
C34	C13	C12	H4	178.6°	180.0°
C13	C34	C35	H14	0.9°	0.0°
C34	C35	C36	H14	180.0°	180.0°
C35	C34	C13	O14	0.8°	0.0°
C34	C35	C36	H15	179.4°	180.0°
C35	C36	C37	H16	179.7°	179.9°
C13	O14	C15	N16	21.2°	4.9°
C13	O14	C15	C20	158.6°	174.9°
O14	C13	C12	H4	0.7°	0.0°
C26	C25	N24	H19	180.0°	179.4°
C25	C26	C21	H20	180.0°	179.5°
C26	C25	N24	C23	1.4°	0.3°
C25	C26	C21	C20	179.5°	179.8°
C25	C26	C21	N22	0.7°	0.5°
N24	C25	C26	C21	0.9°	0.5°
C25	N24	C23	N22	1.7°	0.0°
C25	N24	C23	N27	177.8°	180.0°
N24	C25	C26	H20	179.1°	180.0°
O14	C15	N16	C20	179.8°	179.7°
O14	C15	C20	C21	0.8°	0.0°
O14	C15	N16	C17	179.4°	179.9°
O14	C15	C20	C19	179.7°	180.0°
C26	C21	C20	C15	13.2°	179.8°
C26	C21	C20	N22	178.8°	179.7°
C26	C21	C20	C19	168.0°	0.3°
C26	C21	N22	C23	1.1°	0.2°
C21	C26	C25	H19	179.1°	179.9°
N24	C23	N22	C21	1.6°	0.0°
N24	C23	N22	N27	179.6°	180.0°
N24	C23	N27	C28	175.3°	0.0°
C23	N24	C25	H19	178.6°	179.7°
N24	C23	N27	H21	62.9°	180.0°
N16	C15	C20	C21	179.4°	179.7°
N16	C15	C20	C19	0.6°	0.3°
C15	N16	C17	C18	1.2°	0.1°
C15	N16	C17	H5	178.8°	179.7°
C15	C20	C21	C19	178.8°	180.0°
C15	C20	C21	N22	165.6°	0.0°
C20	C15	N16	C17	0.4°	0.2°
C15	C20	C19	C18	0.7°	0.0°
C15	C20	C19	H7	179.3°	179.7°
C20	C21	N22	C23	180.0°	180.0°
C21	C20	C19	C18	179.6°	180.0°
C21	C20	C19	H7	0.4°	0.3°
C20	C21	C26	H20	0.5°	0.3°
N22	C21	C20	C19	13.2°	180.0°
C21	N22	C23	N27	177.9°	180.0°
N22	C21	C26	H20	179.3°	180.0°
N16	C17	C18	H5	180.0°	179.6°
N16	C17	C18	C19	1.0°	0.3°
N16	C17	C18	H6	179.0°	179.7°
C20	C19	C18	C17	0.1°	0.3°
C20	C19	C18	H7	180.0°	179.7°
C20	C19	C18	H6	179.9°	179.8°
N22	C23	N27	C28	4.2°	180.0°
N22	C23	N27	H21	117.5°	0.0°
C23	N27	C28	H21	121.8°	180.0°
C23	N27	C28	C33	73.3°	85.0°
C23	N27	C28	C29	166.6°	155.2°
C23	N27	C28	H22	47.3°	35.1°
N27	C28	C33	C29	119.0°	119.9°
N27	C28	C33	H22	121.1°	120.1°
N27	C28	C33	N32	177.7°	179.1°
N27	C28	C29	H22	119.9°	120.1°
N27	C28	C29	C30	176.9°	177.6°
N27	C28	C33	H12	57.7°	59.1°
N27	C28	C33	H13	62.3°	60.9°
N27	C28	C29	H23	63.0°	57.7°
N27	C28	C29	H24	56.8°	62.5°
C17	C18	C19	H6	180.0°	180.0°
C17	C18	C19	H7	179.9°	180.0°
C19	C18	C17	H5	179.0°	180.0°
C28	C33	N32	H12	120.0°	120.0°
C28	C33	N32	H13	120.0°	120.0°
C33	C28	C29	H22	119.9°	120.0°
C33	C28	C29	C30	56.7°	57.6°
C28	C33	N32	C31	60.3°	61.8°
C28	C33	H12	H13	120.0°	120.0°
C33	C28	N27	H21	164.9°	95.0°
C33	C28	C29	H23	176.8°	62.2°
C33	C28	C29	H24	63.3°	177.6°
C28	C33	N32	H25	179.1°	174.2°
N32	C33	C28	C29	58.7°	59.2°
C33	N32	C31	H25	120.7°	124.0°
C33	N32	C31	C30	57.1°	61.8°
C33	N32	C31	H10	62.9°	178.3°
C33	N32	C31	H11	177.1°	58.3°
N32	C33	H12	H13	120.0°	120.0°
N32	C33	C28	H22	61.2°	60.8°
C28	C29	C30	H23	120.1°	119.8°
C28	C29	C30	H24	120.1°	119.9°
C28	C29	C30	C31	54.3°	57.6°
C28	C29	C30	H8	66.0°	177.5°
C28	C29	C30	H9	174.6°	62.3°
C29	C28	C33	H12	61.3°	60.8°
C29	C28	C33	H13	178.7°	179.2°
C29	C28	N27	H21	44.8°	24.8°
C28	C29	H23	H24	119.7°	120.2°
C29	C30	C31	N32	53.2°	59.2°
C29	C30	C31	H8	120.3°	119.9°
C29	C30	C31	H9	120.3°	119.9°
C29	C30	H8	H9	119.1°	120.1°
C29	C30	C31	H10	66.8°	179.2°
C29	C30	C31	H11	173.2°	60.9°
C30	C29	C28	H22	63.2°	62.3°
C30	C29	H23	H24	119.7°	120.2°
N32	C31	C30	H10	120.0°	120.0°
N32	C31	C30	H11	120.0°	120.1°
N32	C31	C30	H8	67.1°	179.1°
N32	C31	C30	H9	173.5°	60.7°
N32	C31	H10	H11	119.9°	120.0°
C31	N32	C33	H12	59.7°	58.2°
C31	N32	C33	H13	179.7°	178.3°
C31	C30	H8	H9	119.2°	120.1°
C30	C31	H10	H11	119.9°	120.0°
C31	C30	C29	H23	174.4°	62.2°
C31	C30	C29	H24	65.7°	177.6°
C30	C31	N32	H25	177.8°	174.2°
H3	C11	C12	H4	1.2°	0.1°
H5	C17	C18	H6	1.0°	0.1°
H6	C18	C19	H7	0.1°	0.0°
H8	C30	C31	H10	172.9°	60.9°
H8	C30	C31	H11	52.9°	59.0°
H8	C30	C29	H23	54.1°	57.7°
H8	C30	C29	H24	173.9°	62.5°
H9	C30	C31	H10	53.4°	59.3°
H9	C30	C31	H11	66.5°	179.2°
H9	C30	C29	H23	65.3°	177.9°
H9	C30	C29	H24	54.5°	57.6°
H10	C31	N32	H25	57.8°	54.2°
H11	C31	N32	H25	62.2°	65.7°
H12	C33	C28	H22	178.9°	179.2°
H12	C33	N32	H25	60.9°	65.8°
H13	C33	C28	H22	58.8°	59.2°
H13	C33	N32	H25	59.1°	54.2°
H14	C35	C36	H15	0.6°	0.0°
H15	C36	C37	H16	0.3°	0.0°
H16	C37	C38	H17	1.4°	0.6°
H19	C25	C26	H20	0.9°	0.5°
H21	N27	C28	H22	74.5°	144.9°
H22	C28	C29	H23	56.9°	177.8°
H22	C28	C29	H24	176.7°	57.6°

Release date:	2021-09-29
Definition date:	2021-01-21
Last modified:	2021-09-24
Release status:	REL
Processing site:	PDBE
Derived from:	7BMK