UUB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C2	doub	0.00Å	1.39Å	Aromatic
C3	C4	sing	0.00Å	1.38Å	Aromatic
C2	C1	sing	0.00Å	1.40Å	Aromatic
C38	N37	sing	0.00Å	1.46Å
N7	C4	sing	0.00Å	1.33Å	Aromatic
N7	C8	sing	0.00Å	1.35Å	Aromatic
C4	C5	doub	0.00Å	1.42Å	Aromatic
C1	C6	doub	0.00Å	1.40Å	Aromatic
C8	C9	doub	0.00Å	1.35Å	Aromatic
N37	C39	sing	0.00Å	1.45Å
N37	C36	sing	0.00Å	1.46Å
C5	C6	sing	0.00Å	1.38Å	Aromatic
C5	C9	sing	0.00Å	1.40Å	Aromatic
C9	C10	sing	0.00Å	1.54Å
C36	C35	sing	0.00Å	1.68Å
C33	C32	sing	0.00Å	1.62Å
C33	C35	doub	0.00Å	1.82Å
O34	C32	doub	0.00Å	1.18Å
C22	C23	sing	0.00Å	1.51Å
C22	C21	sing	0.00Å	1.52Å
C32	N31	sing	0.00Å	1.56Å
C23	C18	sing	0.00Å	1.52Å
C21	C20	sing	0.00Å	1.52Å
C26	C27	doub	0.00Å	1.37Å	Aromatic
C26	C25	sing	0.00Å	1.36Å	Aromatic
C27	C28	sing	0.00Å	1.40Å	Aromatic
C10	N11	doub	0.00Å	1.32Å	Aromatic
C10	C15	sing	0.00Å	1.34Å	Aromatic
N11	C12	sing	0.00Å	1.36Å	Aromatic
C18	N17	sing	0.00Å	1.46Å
C18	C19	sing	0.00Å	1.54Å
N31	C28	sing	0.00Å	1.54Å
CL1	C15	sing	0.00Å	1.78Å
C15	C14	doub	0.00Å	1.35Å	Aromatic
C25	O24	sing	0.00Å	1.41Å
C25	C30	doub	0.00Å	1.41Å	Aromatic
C28	C29	doub	0.00Å	1.38Å	Aromatic
C20	O24	sing	0.00Å	1.41Å
C20	C19	sing	0.00Å	1.54Å
C12	N17	sing	0.00Å	1.46Å
C12	N13	doub	0.00Å	1.37Å	Aromatic
C14	N13	sing	0.00Å	1.33Å	Aromatic
C30	C29	sing	0.00Å	1.40Å	Aromatic
C14	H1	sing	0.00Å	1.08Å
C1	H2	sing	0.00Å	1.08Å
C2	H5	sing	0.00Å	1.08Å
C3	H3	sing	0.00Å	1.08Å
C18	H4	sing	0.00Å	1.10Å
C19	H6	sing	0.00Å	1.10Å
C19	H7	sing	0.00Å	1.10Å
C20	H8	sing	0.00Å	1.10Å
C21	H9	sing	0.00Å	1.10Å
C21	H10	sing	0.00Å	1.10Å
C22	H11	sing	0.00Å	1.10Å
C22	H12	sing	0.00Å	1.10Å
C23	H13	sing	0.00Å	1.10Å
C23	H14	sing	0.00Å	1.10Å
C26	H15	sing	0.00Å	1.08Å
C27	H16	sing	0.00Å	1.08Å
C29	H17	sing	0.00Å	1.08Å
C30	H18	sing	0.00Å	1.08Å
C33	H19	sing	0.00Å	1.08Å
C35	H21	sing	0.00Å	1.08Å
C36	H23	sing	0.00Å	1.10Å
C36	H24	sing	0.00Å	1.10Å
C38	H25	sing	0.00Å	1.10Å
C38	H26	sing	0.00Å	1.10Å
C38	H27	sing	0.00Å	1.10Å
C39	H28	sing	0.00Å	1.10Å
C39	H29	sing	0.00Å	1.10Å
C39	H30	sing	0.00Å	1.10Å
C6	H33	sing	0.00Å	1.08Å
C8	H31	sing	0.00Å	1.08Å
N17	H32	sing	0.00Å	1.00Å
N31	H34	sing	0.00Å	1.00Å
N7	H39	sing	0.00Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C3	C4	118.1°	90.0°
C3	C2	C1	119.9°	90.0°
C3	C2	H5	120.1°	90.0°
C2	C3	H3	120.9°	90.0°
C3	C4	N7	128.4°	90.0°
C3	C4	C5	123.7°	90.0°
C4	C3	H3	121.0°	90.0°
C2	C1	C6	121.0°	90.0°
C2	C1	H2	119.5°	90.0°
C1	C2	H5	120.0°	90.0°
C38	N37	C39	109.5°	90.0°
C38	N37	C36	109.5°	90.0°
N37	C38	H25	109.5°	90.0°
N37	C38	H26	109.5°	90.0°
N37	C38	H27	109.5°	90.0°
C4	N7	C8	115.7°	90.0°
N7	C4	C5	107.9°	90.0°
C4	N7	H39	122.1°	90.0°
N7	C8	C9	99.6°	90.0°
N7	C8	H31	130.2°	90.0°
C8	N7	H39	122.2°	90.0°
C4	C5	C6	116.8°	90.0°
C4	C5	C9	99.4°	90.0°
C1	C6	C5	120.5°	90.0°
C6	C1	H2	119.5°	90.0°
C1	C6	H33	119.8°	90.0°
C8	C9	C5	117.4°	90.0°
C8	C9	C10	121.3°	90.0°
C9	C8	H31	130.2°	90.0°
C39	N37	C36	109.5°	90.0°
N37	C39	H28	109.5°	90.0°
N37	C39	H29	109.5°	90.0°
N37	C39	H30	109.5°	90.0°
N37	C36	C35	109.4°	90.0°
N37	C36	H23	109.5°	90.0°
N37	C36	H24	109.5°	90.0°
C6	C5	C9	143.8°	90.0°
C5	C6	H33	119.7°	90.0°
C5	C9	C10	121.3°	90.0°
C9	C10	N11	119.8°	90.0°
C9	C10	C15	119.8°	90.0°
C36	C35	C33	81.8°	90.0°
C36	C35	H21	139.1°	90.0°
C35	C36	H23	109.5°	90.0°
C35	C36	H24	109.5°	90.0°
C32	C33	C35	108.6°	90.0°
C33	C32	O34	109.8°	90.0°
C33	C32	N31	131.8°	90.0°
C32	C33	H19	125.7°	90.0°
C35	C33	H19	125.7°	90.0°
C33	C35	H21	139.1°	90.0°
O34	C32	N31	118.3°	90.0°
C23	C22	C21	113.1°	90.0°
C22	C23	C18	111.1°	90.0°
C23	C22	H11	108.5°	90.0°
C23	C22	H12	108.6°	90.0°
C22	C23	H13	109.1°	90.0°
C22	C23	H14	109.1°	90.0°
C22	C21	C20	111.5°	90.0°
C22	C21	H9	108.9°	90.0°
C22	C21	H10	109.0°	90.0°
C21	C22	H11	108.6°	90.0°
C21	C22	H12	108.6°	90.0°
C32	N31	C28	123.2°	90.0°
C32	N31	H34	118.4°	90.0°
C23	C18	N17	109.5°	90.0°
C23	C18	C19	109.4°	90.0°
C23	C18	H4	109.3°	90.0°
C18	C23	H13	109.1°	90.0°
C18	C23	H14	109.1°	90.0°
C21	C20	O24	109.2°	90.0°
C21	C20	C19	109.4°	90.0°
C21	C20	H8	109.3°	90.0°
C20	C21	H9	109.0°	90.0°
C20	C21	H10	109.0°	90.0°
C27	C26	C25	115.2°	90.0°
C26	C27	C28	125.7°	90.0°
C27	C26	H15	122.4°	90.0°
C26	C27	H16	117.1°	90.0°
C26	C25	O24	119.2°	90.0°
C26	C25	C30	121.0°	90.0°
C25	C26	H15	122.4°	90.0°
C27	C28	N31	105.8°	90.0°
C27	C28	C29	119.6°	90.0°
C28	C27	H16	117.1°	90.0°
N11	C10	C15	120.5°	90.0°
C10	N11	C12	121.0°	90.0°
C10	C15	CL1	120.0°	90.0°
C10	C15	C14	120.1°	90.0°
N11	C12	N17	120.8°	90.0°
N11	C12	N13	118.1°	90.0°
N17	C18	C19	109.6°	90.0°
C18	N17	C12	119.6°	90.0°
N17	C18	H4	110.1°	90.0°
C18	N17	H32	106.9°	90.0°
C18	C19	C20	111.9°	90.0°
C19	C18	H4	109.0°	90.0°
C18	C19	H6	108.9°	90.0°
C18	C19	H7	108.8°	90.0°
N31	C28	C29	134.0°	90.0°
C28	N31	H34	118.4°	90.0°
CL1	C15	C14	119.9°	90.0°
C15	C14	N13	120.0°	90.0°
C15	C14	H1	120.0°	90.0°
O24	C25	C30	119.9°	90.0°
C25	O24	C20	108.9°	90.0°
C25	C30	C29	123.0°	90.0°
C25	C30	H18	118.5°	90.0°
C28	C29	C30	115.3°	90.0°
C28	C29	H17	122.3°	90.0°
O24	C20	C19	109.0°	90.0°
O24	C20	H8	110.9°	90.0°
C20	C19	H6	108.8°	90.0°
C20	C19	H7	108.8°	90.0°
C19	C20	H8	109.0°	90.0°
N17	C12	N13	121.0°	90.0°
C12	N17	H32	106.9°	90.0°
C12	N13	C14	120.3°	90.0°
N13	C14	H1	120.0°	90.0°
C30	C29	H17	122.3°	90.0°
C29	C30	H18	118.5°	90.0°
H6	C19	H7	109.5°	90.0°
H9	C21	H10	109.5°	90.0°
H11	C22	H12	109.4°	90.0°
H13	C23	H14	109.5°	90.0°
H23	C36	H24	109.5°	90.0°
H25	C38	H26	109.5°	90.0°
H25	C38	H27	109.4°	90.0°
H26	C38	H27	109.5°	90.0°
H28	C39	H29	109.5°	90.0°
H28	C39	H30	109.5°	90.0°
H29	C39	H30	109.4°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C3	C4	H3	180.0°	90.0°
C3	C2	C1	H5	180.0°	90.0°
C2	C3	C4	N7	179.9°	90.0°
C2	C3	C4	C5	0.1°	90.0°
C3	C2	C1	C6	0.0°	90.0°
C3	C2	C1	H2	179.9°	90.0°
C4	C3	C2	C1	0.0°	90.0°
C3	C4	N7	C5	180.0°	90.0°
C3	C4	N7	C8	180.0°	90.0°
C3	C4	C5	C6	0.1°	90.0°
C3	C4	C5	C9	179.9°	90.0°
C4	C3	C2	H5	180.0°	90.0°
C3	C4	N7	H39	0.0°	90.0°
C2	C1	C6	H2	180.0°	90.0°
C2	C1	C6	C5	0.1°	90.0°
C1	C2	C3	H3	180.0°	90.0°
C2	C1	C6	H33	179.9°	90.0°
C38	N37	C39	C36	120.1°	90.0°
C38	N37	C36	C35	125.5°	90.0°
C38	N37	C36	H23	114.5°	90.0°
C38	N37	C36	H24	5.5°	90.0°
N37	C38	H25	H26	120.0°	90.0°
N37	C38	H25	H27	120.0°	90.0°
N37	C38	H26	H27	120.0°	90.0°
C38	N37	C39	H28	180.0°	90.0°
C38	N37	C39	H29	60.0°	90.0°
C38	N37	C39	H30	60.0°	90.0°
C4	N7	C8	H39	180.0°	90.0°
C4	N7	C8	C9	0.1°	90.0°
N7	C4	C5	C6	179.9°	90.0°
N7	C4	C5	C9	0.1°	90.0°
N7	C4	C3	H3	0.0°	90.0°
C4	N7	C8	H31	179.9°	90.0°
C8	N7	C4	C5	0.0°	90.0°
N7	C8	C9	H31	180.0°	90.0°
N7	C8	C9	C5	0.2°	90.0°
N7	C8	C9	C10	179.9°	90.0°
C4	C5	C6	C1	0.1°	90.0°
C4	C5	C9	C8	0.2°	90.0°
C4	C5	C6	C9	179.7°	90.0°
C4	C5	C9	C10	179.9°	90.0°
C5	C4	C3	H3	179.9°	90.0°
C4	C5	C6	H33	179.9°	90.0°
C5	C4	N7	H39	180.0°	90.0°
C1	C6	C5	H33	180.0°	90.0°
C1	C6	C5	C9	179.8°	90.0°
C6	C1	C2	H5	180.0°	90.0°
C8	C9	C5	C6	179.9°	90.0°
C8	C9	C5	C10	179.7°	90.0°
C8	C9	C10	N11	119.5°	90.0°
C8	C9	C10	C15	60.4°	90.0°
C9	C8	N7	H39	179.9°	90.0°
C39	N37	C36	C35	114.4°	90.0°
C39	N37	C36	H23	5.5°	90.0°
C39	N37	C36	H24	125.6°	90.0°
C39	N37	C38	H25	180.0°	90.0°
C39	N37	C38	H26	60.0°	90.0°
C39	N37	C38	H27	60.0°	90.0°
N37	C39	H28	H29	120.0°	90.0°
N37	C39	H28	H30	120.0°	90.0°
N37	C39	H29	H30	120.0°	90.0°
N37	C36	C35	H23	120.0°	90.0°
N37	C36	C35	H24	120.0°	90.0°
N37	C36	C35	C33	91.8°	90.0°
N37	C36	C35	H21	88.2°	90.0°
N37	C36	H23	H24	120.1°	90.0°
C36	N37	C38	H25	59.9°	90.0°
C36	N37	C38	H26	60.1°	90.0°
C36	N37	C38	H27	179.9°	90.0°
C36	N37	C39	H28	59.9°	90.0°
C36	N37	C39	H29	179.9°	90.0°
C36	N37	C39	H30	60.1°	90.0°
C6	C5	C9	C10	0.4°	90.0°
C5	C6	C1	H2	179.9°	90.0°
C5	C9	C10	N11	60.8°	90.0°
C5	C9	C10	C15	119.3°	90.0°
C9	C5	C6	H33	0.2°	90.0°
C5	C9	C8	H31	179.8°	90.0°
C9	C10	N11	C15	179.8°	90.0°
C9	C10	N11	C12	180.0°	90.0°
C9	C10	C15	CL1	0.1°	90.0°
C9	C10	C15	C14	180.0°	90.0°
C10	C9	C8	H31	0.1°	90.0°
C36	C35	C33	C32	154.8°	90.0°
C36	C35	C33	H21	180.0°	90.0°
C36	C35	C33	H19	25.1°	90.0°
C35	C36	H23	H24	120.0°	90.0°
C32	C33	C35	H19	180.0°	90.0°
C33	C32	O34	N31	176.4°	90.0°
C33	C32	N31	C28	177.5°	90.0°
C32	C33	C35	H21	25.1°	90.0°
C33	C32	N31	H34	2.5°	90.0°
C35	C33	C32	O34	106.9°	90.0°
C35	C33	C32	N31	68.8°	90.0°
C33	C35	C36	H23	148.3°	90.0°
C33	C35	C36	H24	28.2°	90.0°
O34	C32	N31	C28	2.1°	90.0°
O34	C32	C33	H19	73.1°	90.0°
O34	C32	N31	H34	177.9°	90.0°
C23	C22	C21	H11	120.5°	90.0°
C23	C22	C21	H12	120.6°	90.0°
C22	C23	C18	H13	120.2°	90.0°
C22	C23	C18	H14	120.2°	90.0°
C23	C22	C21	C20	63.8°	90.0°
C22	C23	C18	N17	146.6°	90.0°
C22	C23	C18	C19	26.5°	90.0°
C22	C23	C18	H4	92.7°	90.0°
C23	C22	C21	H9	175.8°	90.0°
C23	C22	C21	H10	56.5°	90.0°
C23	C22	H11	H12	118.3°	90.0°
C22	C23	H13	H14	119.2°	90.0°
C21	C22	C23	C18	35.2°	90.0°
C22	C21	C20	H9	120.3°	90.0°
C22	C21	C20	H10	120.3°	90.0°
C22	C21	C20	O24	142.1°	90.0°
C22	C21	C20	C19	22.9°	90.0°
C22	C21	C20	H8	96.4°	90.0°
C22	C21	H9	H10	119.0°	90.0°
C21	C22	H11	H12	118.3°	90.0°
C21	C22	C23	H13	85.0°	90.0°
C21	C22	C23	H14	155.4°	90.0°
C32	N31	C28	C27	36.8°	90.0°
C32	N31	C28	H34	180.0°	90.0°
C32	N31	C28	C29	133.7°	90.0°
N31	C32	C33	H19	111.2°	90.0°
C23	C18	N17	C19	120.0°	90.0°
C23	C18	N17	H4	120.2°	90.0°
C23	C18	C19	H4	119.4°	90.0°
C23	C18	C19	C20	67.2°	90.0°
C23	C18	N17	C12	118.8°	90.0°
C23	C18	C19	H6	172.4°	90.0°
C23	C18	C19	H7	53.1°	90.0°
C18	C23	C22	H11	85.3°	90.0°
C18	C23	C22	H12	155.8°	90.0°
C18	C23	H13	H14	119.3°	90.0°
C23	C18	N17	H32	2.7°	90.0°
C21	C20	C19	C18	39.0°	90.0°
C21	C20	O24	C25	80.8°	90.0°
C21	C20	O24	C19	119.5°	90.0°
C21	C20	O24	H8	120.5°	90.0°
C21	C20	C19	H8	119.5°	90.0°
C21	C20	C19	H6	159.4°	90.0°
C21	C20	C19	H7	81.3°	90.0°
C20	C21	H9	H10	119.1°	90.0°
C20	C21	C22	H11	56.7°	90.0°
C20	C21	C22	H12	175.6°	90.0°
C27	C26	C25	H15	180.0°	90.0°
C26	C27	C28	H16	180.0°	90.0°
C26	C27	C28	N31	176.2°	90.0°
C27	C26	C25	O24	179.7°	90.0°
C27	C26	C25	C30	0.7°	90.0°
C26	C27	C28	C29	4.0°	90.0°
C25	C26	C27	C28	1.3°	90.0°
C26	C25	O24	C30	179.0°	90.0°
C26	C25	O24	C20	86.4°	90.0°
C26	C25	C30	C29	0.1°	90.0°
C25	C26	C27	H16	178.7°	90.0°
C26	C25	C30	H18	179.9°	90.0°
C27	C28	N31	C29	170.5°	90.0°
C27	C28	C29	C30	4.3°	90.0°
C28	C27	C26	H15	178.7°	90.0°
C27	C28	C29	H17	175.7°	90.0°
C27	C28	N31	H34	143.2°	90.0°
N11	C10	C15	CL1	179.9°	90.0°
N11	C10	C15	C14	0.2°	90.0°
C10	N11	C12	N17	179.9°	90.0°
C10	N11	C12	N13	0.2°	90.0°
C15	C10	N11	C12	0.2°	90.0°
C10	C15	CL1	C14	179.9°	90.0°
C10	C15	C14	N13	0.1°	90.0°
C10	C15	C14	H1	179.9°	90.0°
N11	C12	N17	C18	34.5°	90.0°
N11	C12	N17	N13	179.9°	90.0°
N11	C12	N13	C14	0.1°	90.0°
N11	C12	N17	H32	86.9°	90.0°
N17	C18	C19	H4	120.6°	90.0°
N17	C18	C19	C20	172.7°	90.0°
C18	N17	C12	H32	121.4°	90.0°
C18	N17	C12	N13	145.6°	90.0°
N17	C18	C19	H6	52.4°	90.0°
N17	C18	C19	H7	66.9°	90.0°
N17	C18	C23	H13	93.1°	90.0°
N17	C18	C23	H14	26.4°	90.0°
C18	C19	C20	O24	80.4°	90.0°
C18	C19	C20	H6	120.4°	90.0°
C18	C19	C20	H7	120.4°	90.0°
C19	C18	N17	C12	121.3°	90.0°
C18	C19	H6	H7	118.9°	90.0°
C18	C19	C20	H8	158.5°	90.0°
C19	C18	C23	H13	146.7°	90.0°
C19	C18	C23	H14	93.7°	90.0°
C19	C18	N17	H32	117.3°	90.0°
N31	C28	C29	C30	173.8°	90.0°
N31	C28	C27	H16	3.8°	90.0°
N31	C28	C29	H17	6.2°	90.0°
CL1	C15	C14	N13	180.0°	90.0°
CL1	C15	C14	H1	0.0°	90.0°
C15	C14	N13	C12	0.0°	90.0°
C15	C14	N13	H1	180.0°	90.0°
C25	O24	C20	C19	159.7°	90.0°
O24	C25	C30	C29	179.0°	90.0°
C25	O24	C20	H8	39.7°	90.0°
O24	C25	C26	H15	0.3°	90.0°
O24	C25	C30	H18	1.0°	90.0°
C25	C30	C29	C28	2.5°	90.0°
C30	C25	O24	C20	92.6°	90.0°
C25	C30	C29	H18	180.0°	90.0°
C30	C25	C26	H15	179.3°	90.0°
C25	C30	C29	H17	177.5°	90.0°
C28	C29	C30	H17	180.0°	90.0°
C29	C28	C27	H16	176.0°	90.0°
C28	C29	C30	H18	177.5°	90.0°
C29	C28	N31	H34	46.3°	90.0°
O24	C20	C19	H8	121.1°	90.0°
O24	C20	C19	H6	40.0°	90.0°
O24	C20	C19	H7	159.3°	90.0°
O24	C20	C21	H9	97.6°	90.0°
O24	C20	C21	H10	21.8°	90.0°
C20	C19	C18	H4	52.2°	90.0°
C20	C19	H6	H7	118.9°	90.0°
C19	C20	C21	H9	143.2°	90.0°
C19	C20	C21	H10	97.4°	90.0°
N17	C12	N13	C14	180.0°	90.0°
C12	N17	C18	H4	1.4°	90.0°
C12	N13	C14	H1	180.0°	90.0°
N13	C12	N17	H32	93.0°	90.0°
H2	C1	C2	H5	0.1°	90.0°
H2	C1	C6	H33	0.1°	90.0°
H5	C2	C3	H3	0.0°	90.0°
H4	C18	C19	H6	68.2°	90.0°
H4	C18	C19	H7	172.5°	90.0°
H4	C18	C23	H13	27.5°	90.0°
H4	C18	C23	H14	147.1°	90.0°
H4	C18	N17	H32	122.8°	90.0°
H6	C19	C20	H8	81.1°	90.0°
H7	C19	C20	H8	38.1°	90.0°
H8	C20	C21	H9	23.9°	90.0°
H8	C20	C21	H10	143.3°	90.0°
H9	C21	C22	H11	63.6°	90.0°
H9	C21	C22	H12	55.3°	90.0°
H10	C21	C22	H11	177.0°	90.0°
H10	C21	C22	H12	64.1°	90.0°
H11	C22	C23	H13	154.4°	90.0°
H11	C22	C23	H14	34.9°	90.0°
H12	C22	C23	H13	35.5°	90.0°
H12	C22	C23	H14	84.0°	90.0°
H15	C26	C27	H16	1.3°	90.0°
H17	C29	C30	H18	2.5°	90.0°
H19	C33	C35	H21	154.9°	90.0°
H21	C35	C36	H23	31.7°	90.0°
H21	C35	C36	H24	151.8°	90.0°
H25	C38	H26	H27	120.0°	90.0°
H28	C39	H29	H30	120.0°	90.0°
H31	C8	N7	H39	0.1°	90.0°

Release date:	2021-05-12
Definition date:	2021-03-19
Last modified:	2021-05-07
Release status:	REL
Processing site:	PDBE
Derived from:	7NXK