UGO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	0.00Å	1.51Å
O6	C22	sing	0.00Å	1.49Å
C22	C1	sing	0.00Å	1.43Å
C22	C21	sing	0.00Å	1.52Å
C16	C17	doub	0.00Å	1.37Å	Aromatic
C16	N4	sing	0.00Å	1.37Å	Aromatic
O3	C4	sing	0.00Å	1.40Å
C1	C2	sing	0.00Å	1.44Å
C17	C18	sing	0.00Å	1.44Å	Aromatic
N4	C15	doub	0.00Å	1.34Å	Aromatic
C21	N1	sing	0.00Å	1.45Å
C2	O2	sing	0.00Å	1.44Å
C2	C3	sing	0.00Å	1.59Å
N1	C5	sing	0.00Å	1.23Å
N1	C3	sing	0.00Å	1.53Å
C5	C6	sing	0.00Å	1.58Å
C3	C4	sing	0.00Å	1.46Å
C15	N5	sing	0.00Å	1.34Å	Aromatic
C15	C14	sing	0.00Å	1.51Å
C18	N5	doub	0.00Å	1.33Å	Aromatic
C19	C14	doub	0.00Å	1.47Å	Aromatic
C19	C20	sing	0.00Å	1.43Å	Aromatic
C14	C13	sing	0.00Å	1.39Å	Aromatic
C6	C7	sing	0.00Å	1.59Å
C20	C11	doub	0.00Å	1.46Å	Aromatic
C7	C8	sing	0.00Å	1.60Å
C13	C12	doub	0.00Å	1.48Å	Aromatic
C11	C12	sing	0.00Å	1.41Å	Aromatic
C11	N2	sing	0.00Å	1.53Å
C12	N3	sing	0.00Å	1.48Å
C10	N2	sing	0.00Å	1.45Å
C10	C9	sing	0.00Å	1.54Å
C8	C9	sing	0.00Å	1.60Å
N3	O5	sing	0.00Å	1.38Å
N3	O4	doub	0.00Å	1.43Å
C4	H2	sing	0.00Å	1.10Å
C4	H3	sing	0.00Å	1.10Å
C5	H4	sing	0.00Å	1.10Å
C5	H5	sing	0.00Å	1.10Å
C6	H6	sing	0.00Å	1.10Å
C6	H7	sing	0.00Å	1.10Å
C7	H8	sing	0.00Å	1.10Å
C7	H9	sing	0.00Å	1.10Å
C8	H10	sing	0.00Å	1.10Å
C8	H11	sing	0.00Å	1.10Å
C10	H12	sing	0.00Å	1.10Å
C10	H13	sing	0.00Å	1.10Å
C13	H14	sing	0.00Å	1.08Å
C17	H15	sing	0.00Å	1.08Å
C20	H16	sing	0.00Å	1.08Å
C21	H17	sing	0.00Å	1.10Å
C21	H18	sing	0.00Å	1.10Å
C22	H19	sing	0.00Å	1.10Å
O1	H20	sing	0.00Å	0.95Å
C1	H21	sing	0.00Å	1.10Å
C2	H22	sing	0.00Å	1.10Å
O2	H23	sing	0.00Å	0.95Å
C3	H24	sing	0.00Å	1.10Å
O3	H25	sing	0.00Å	0.95Å
C9	H26	sing	0.00Å	1.10Å
C9	H27	sing	0.00Å	1.10Å
N2	H28	sing	0.00Å	1.00Å
C16	H29	sing	0.00Å	1.08Å
C18	H30	sing	0.00Å	1.08Å
C19	H31	sing	0.00Å	1.08Å
O6	H32	sing	0.00Å	0.95Å
O5	H1	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C22	106.8°	90.0°
O1	C1	C2	107.3°	90.0°
C1	O1	H20	109.5°	90.0°
O1	C1	H21	109.3°	90.0°
O6	C22	C1	107.3°	90.0°
O6	C22	C21	110.9°	90.0°
O6	C22	H19	108.1°	90.0°
C22	O6	H32	109.5°	90.0°
C1	C22	C21	113.7°	90.0°
C22	C1	C2	112.5°	90.0°
C1	C22	H19	108.9°	90.0°
C22	C1	H21	110.5°	90.0°
C22	C21	N1	111.4°	90.0°
C22	C21	H17	109.0°	90.0°
C22	C21	H18	109.0°	90.0°
C21	C22	H19	107.7°	90.0°
C17	C16	N4	118.3°	90.0°
C16	C17	C18	119.6°	90.0°
C16	C17	H15	120.2°	90.0°
C17	C16	H29	120.9°	90.0°
C16	N4	C15	121.0°	90.0°
N4	C16	H29	120.9°	90.0°
O3	C4	C3	109.8°	90.0°
O3	C4	H2	109.4°	90.0°
O3	C4	H3	109.4°	90.0°
C4	O3	H25	109.5°	90.0°
C1	C2	O2	107.7°	90.0°
C1	C2	C3	112.4°	90.0°
C2	C1	H21	110.4°	90.0°
C1	C2	H22	109.0°	90.0°
C17	C18	N5	118.3°	90.0°
C18	C17	H15	120.2°	90.0°
C17	C18	H30	120.9°	90.0°
N4	C15	N5	121.7°	90.0°
N4	C15	C14	119.5°	90.0°
C21	N1	C5	115.7°	90.0°
C21	N1	C3	112.5°	90.0°
N1	C21	H17	109.0°	90.0°
N1	C21	H18	109.0°	90.0°
O2	C2	C3	111.5°	90.0°
O2	C2	H22	109.1°	90.0°
C2	O2	H23	109.5°	90.0°
C2	C3	N1	109.1°	90.0°
C2	C3	C4	109.3°	90.0°
C3	C2	H22	107.1°	90.0°
C2	C3	H24	108.3°	90.0°
C5	N1	C3	116.8°	90.0°
N1	C5	C6	112.3°	90.0°
N1	C5	H4	108.8°	90.0°
N1	C5	H5	108.8°	90.0°
N1	C3	C4	111.1°	90.0°
N1	C3	H24	109.1°	90.0°
C5	C6	C7	115.7°	90.0°
C6	C5	H4	108.7°	90.0°
C6	C5	H5	108.8°	90.0°
C5	C6	H6	107.9°	90.0°
C5	C6	H7	107.9°	90.0°
C3	C4	H2	109.4°	90.0°
C3	C4	H3	109.4°	90.0°
C4	C3	H24	110.0°	90.0°
N5	C15	C14	118.8°	90.0°
C15	N5	C18	121.1°	90.0°
C15	C14	C19	122.7°	90.0°
C15	C14	C13	118.5°	90.0°
N5	C18	H30	120.8°	90.0°
C14	C19	C20	120.1°	90.0°
C19	C14	C13	118.8°	90.0°
C14	C19	H31	119.9°	90.0°
C19	C20	C11	120.9°	90.0°
C19	C20	H16	119.6°	90.0°
C20	C19	H31	119.9°	90.0°
C14	C13	C12	120.8°	90.0°
C14	C13	H14	119.6°	90.0°
C6	C7	C8	114.3°	90.0°
C7	C6	H6	107.9°	90.0°
C7	C6	H7	107.9°	90.0°
C6	C7	H8	108.3°	90.0°
C6	C7	H9	108.3°	90.0°
C20	C11	C12	118.1°	90.0°
C20	C11	N2	125.4°	90.0°
C11	C20	H16	119.5°	90.0°
C7	C8	C9	112.3°	90.0°
C8	C7	H8	108.2°	90.0°
C8	C7	H9	108.2°	90.0°
C7	C8	H10	108.7°	90.0°
C7	C8	H11	108.8°	90.0°
C13	C12	C11	121.3°	90.0°
C13	C12	N3	118.6°	90.0°
C12	C13	H14	119.6°	90.0°
C12	C11	N2	116.5°	90.0°
C11	C12	N3	120.1°	90.0°
C11	N2	C10	126.1°	90.0°
C11	N2	H28	105.2°	90.0°
C12	N3	O5	117.2°	90.0°
C12	N3	O4	120.5°	90.0°
N2	C10	C9	113.4°	90.0°
N2	C10	H12	108.5°	90.0°
N2	C10	H13	108.5°	90.0°
C10	N2	H28	105.2°	90.0°
C10	C9	C8	113.1°	90.0°
C9	C10	H12	108.4°	90.0°
C9	C10	H13	108.5°	90.0°
C10	C9	H26	108.6°	90.0°
C10	C9	H27	108.6°	90.0°
C9	C8	H10	108.8°	90.0°
C9	C8	H11	108.8°	90.0°
C8	C9	H26	108.6°	90.0°
C8	C9	H27	108.5°	90.0°
O5	N3	O4	122.3°	90.0°
N3	O5	H1	109.5°	90.0°
H2	C4	H3	109.5°	90.0°
H4	C5	H5	109.5°	90.0°
H6	C6	H7	109.5°	90.0°
H8	C7	H9	109.5°	90.0°
H10	C8	H11	109.5°	90.0°
H12	C10	H13	109.5°	90.0°
H17	C21	H18	109.5°	90.0°
H26	C9	H27	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C22	O6	64.1°	90.0°
O1	C1	C22	C2	117.4°	90.0°
O1	C1	C22	H21	118.8°	90.0°
O1	C1	C22	C21	172.8°	90.0°
O1	C1	C2	H21	119.0°	90.0°
O1	C1	C2	O2	65.9°	90.0°
O1	C1	C2	C3	170.8°	90.0°
O1	C1	C22	H19	52.7°	90.0°
O1	C1	C2	H22	52.3°	90.0°
O6	C22	C1	C21	123.1°	90.0°
O6	C22	C1	H19	116.8°	90.0°
O6	C22	C21	H19	118.2°	90.0°
O6	C22	C1	C2	178.5°	90.0°
O6	C22	C21	N1	176.2°	90.0°
O6	C22	C21	H17	63.5°	90.0°
O6	C22	C21	H18	55.9°	90.0°
O6	C22	C1	H21	54.7°	90.0°
C1	C22	C21	H19	120.7°	90.0°
C22	C1	C2	H21	123.9°	90.0°
C1	C22	C21	N1	55.1°	90.0°
C22	C1	C2	O2	176.9°	90.0°
C22	C1	C2	C3	53.7°	90.0°
C1	C22	C21	H17	175.4°	90.0°
C1	C22	C21	H18	65.2°	90.0°
C22	C1	O1	H20	180.0°	90.0°
C22	C1	C2	H22	64.9°	90.0°
C1	C22	O6	H32	180.0°	90.0°
C21	C22	C1	C2	55.4°	90.0°
C22	C21	N1	H17	120.3°	90.0°
C22	C21	N1	H18	120.3°	90.0°
C22	C21	N1	C5	168.5°	90.0°
C22	C21	N1	C3	53.6°	90.0°
C22	C21	H17	H18	119.2°	90.0°
C21	C22	C1	H21	68.4°	90.0°
C21	C22	O6	H32	55.2°	90.0°
C17	C16	N4	H29	180.0°	90.0°
C16	C17	C18	H15	180.0°	90.0°
C17	C16	N4	C15	0.4°	90.0°
C16	C17	C18	N5	0.1°	90.0°
C16	C17	C18	H30	179.9°	90.0°
N4	C16	C17	C18	0.2°	90.0°
C16	N4	C15	N5	0.4°	90.0°
C16	N4	C15	C14	179.5°	90.0°
N4	C16	C17	H15	179.8°	90.0°
O3	C4	C3	C2	61.6°	90.0°
O3	C4	C3	N1	58.7°	90.0°
O3	C4	C3	H2	120.0°	90.0°
O3	C4	C3	H3	120.0°	90.0°
O3	C4	H2	H3	119.8°	90.0°
O3	C4	C3	H24	179.6°	90.0°
C1	C2	O2	C3	123.8°	90.0°
C1	C2	O2	H22	118.1°	90.0°
C1	C2	C3	H22	119.7°	90.0°
C1	C2	C3	N1	51.2°	90.0°
C1	C2	C3	C4	172.8°	90.0°
C2	C1	C22	H19	64.7°	90.0°
C2	C1	O1	H20	59.3°	90.0°
C1	C2	O2	H23	180.0°	90.0°
C1	C2	C3	H24	67.4°	90.0°
C17	C18	N5	C15	0.1°	90.0°
C17	C18	N5	H30	180.0°	90.0°
C18	C17	C16	H29	179.8°	90.0°
N4	C15	N5	C14	179.9°	90.0°
N4	C15	N5	C18	0.3°	90.0°
N4	C15	C14	C19	15.3°	90.0°
N4	C15	C14	C13	164.2°	90.0°
C15	N4	C16	H29	179.6°	90.0°
C21	N1	C3	C2	51.5°	90.0°
C21	N1	C5	C3	136.1°	90.0°
C21	N1	C5	C6	80.2°	90.0°
C21	N1	C3	C4	172.1°	90.0°
C21	N1	C5	H4	159.4°	90.0°
C21	N1	C5	H5	40.2°	90.0°
N1	C21	H17	H18	119.1°	90.0°
N1	C21	C22	H19	65.6°	90.0°
C21	N1	C3	H24	66.5°	90.0°
O2	C2	C3	H22	119.2°	90.0°
O2	C2	C3	N1	172.3°	90.0°
O2	C2	C3	C4	66.1°	90.0°
O2	C2	C1	H21	53.1°	90.0°
O2	C2	C3	H24	53.7°	90.0°
C2	C3	N1	C5	171.0°	90.0°
C2	C3	N1	C4	120.5°	90.0°
C2	C3	N1	H24	118.1°	90.0°
C2	C3	C4	H24	118.7°	90.0°
C2	C3	C4	H2	58.4°	90.0°
C2	C3	C4	H3	178.3°	90.0°
C3	C2	C1	H21	70.2°	90.0°
C3	C2	O2	H23	56.2°	90.0°
N1	C5	C6	H4	120.4°	90.0°
N1	C5	C6	H5	120.4°	90.0°
C5	N1	C3	C4	50.5°	90.0°
N1	C5	C6	C7	169.0°	90.0°
N1	C5	H4	H5	118.7°	90.0°
N1	C5	C6	H6	48.1°	90.0°
N1	C5	C6	H7	70.1°	90.0°
C5	N1	C21	H17	48.1°	90.0°
C5	N1	C21	H18	71.3°	90.0°
C5	N1	C3	H24	70.9°	90.0°
C3	N1	C5	C6	55.9°	90.0°
N1	C3	C4	H24	120.9°	90.0°
N1	C3	C4	H2	178.8°	90.0°
N1	C3	C4	H3	61.3°	90.0°
C3	N1	C5	H4	64.5°	90.0°
C3	N1	C5	H5	176.3°	90.0°
C3	N1	C21	H17	173.9°	90.0°
C3	N1	C21	H18	66.7°	90.0°
N1	C3	C2	H22	68.5°	90.0°
C5	C6	C7	H6	120.9°	90.0°
C5	C6	C7	H7	120.9°	90.0°
C5	C6	C7	C8	170.0°	90.0°
C6	C5	H4	H5	118.7°	90.0°
C5	C6	H6	H7	117.2°	90.0°
C5	C6	C7	H8	69.3°	90.0°
C5	C6	C7	H9	49.3°	90.0°
C3	C4	H2	H3	119.9°	90.0°
C4	C3	C2	H22	53.1°	90.0°
C3	C4	O3	H25	180.0°	90.0°
N5	C15	C14	C19	164.8°	90.0°
N5	C15	C14	C13	15.7°	90.0°
C15	N5	C18	H30	179.9°	90.0°
C14	C15	N5	C18	179.6°	90.0°
C15	C14	C19	C13	179.5°	90.0°
C15	C14	C19	C20	179.4°	90.0°
C15	C14	C13	C12	179.8°	90.0°
C15	C14	C13	H14	0.2°	90.0°
C15	C14	C19	H31	0.6°	90.0°
N5	C18	C17	H15	179.9°	90.0°
C14	C19	C20	H31	180.0°	90.0°
C14	C19	C20	C11	0.8°	90.0°
C19	C14	C13	C12	0.7°	90.0°
C19	C14	C13	H14	179.3°	90.0°
C14	C19	C20	H16	179.3°	90.0°
C20	C19	C14	C13	0.1°	90.0°
C19	C20	C11	H16	180.0°	90.0°
C19	C20	C11	C12	0.6°	90.0°
C19	C20	C11	N2	179.5°	90.0°
C14	C13	C12	H14	180.0°	90.0°
C14	C13	C12	C11	0.9°	90.0°
C14	C13	C12	N3	178.5°	90.0°
C13	C14	C19	H31	179.9°	90.0°
C6	C7	C8	H8	120.7°	90.0°
C6	C7	C8	H9	120.7°	90.0°
C6	C7	C8	C9	167.9°	90.0°
C7	C6	C5	H4	70.5°	90.0°
C7	C6	C5	H5	48.6°	90.0°
C7	C6	H6	H7	117.1°	90.0°
C6	C7	H8	H9	117.8°	90.0°
C6	C7	C8	H10	71.7°	90.0°
C6	C7	C8	H11	47.5°	90.0°
C20	C11	C12	C13	0.2°	90.0°
C20	C11	C12	N2	180.0°	90.0°
C20	C11	C12	N3	179.2°	90.0°
C20	C11	N2	C10	7.3°	90.0°
C20	C11	N2	H28	114.9°	90.0°
C11	C20	C19	H31	179.3°	90.0°
C7	C8	C9	C10	64.4°	90.0°
C7	C8	C9	H10	120.4°	90.0°
C7	C8	C9	H11	120.4°	90.0°
C8	C7	C6	H6	49.1°	90.0°
C8	C7	C6	H7	69.1°	90.0°
C8	C7	H8	H9	117.8°	90.0°
C7	C8	H10	H11	118.7°	90.0°
C7	C8	C9	H26	56.1°	90.0°
C7	C8	C9	H27	175.1°	90.0°
C13	C12	C11	N3	179.4°	90.0°
C13	C12	C11	N2	179.7°	90.0°
C13	C12	N3	O5	57.3°	90.0°
C13	C12	N3	O4	121.0°	90.0°
C12	C11	N2	C10	172.7°	90.0°
C11	C12	N3	O5	123.3°	90.0°
C11	C12	N3	O4	58.4°	90.0°
C11	C12	C13	H14	179.1°	90.0°
C12	C11	C20	H16	179.4°	90.0°
C12	C11	N2	H28	65.1°	90.0°
N2	C11	C12	N3	0.9°	90.0°
C11	N2	C10	H28	122.2°	90.0°
C11	N2	C10	C9	152.3°	90.0°
C11	N2	C10	H12	87.2°	90.0°
C11	N2	C10	H13	31.7°	90.0°
N2	C11	C20	H16	0.5°	90.0°
C12	N3	O5	O4	178.2°	90.0°
N3	C12	C13	H14	1.5°	90.0°
C12	N3	O5	H1	178.2°	90.0°
N2	C10	C9	H12	120.6°	90.0°
N2	C10	C9	H13	120.6°	90.0°
N2	C10	C9	C8	159.1°	90.0°
N2	C10	H12	H13	118.2°	90.0°
N2	C10	C9	H26	38.5°	90.0°
N2	C10	C9	H27	80.4°	90.0°
C10	C9	C8	H26	120.5°	90.0°
C10	C9	C8	H27	120.5°	90.0°
C10	C9	C8	H10	56.0°	90.0°
C10	C9	C8	H11	175.2°	90.0°
C9	C10	H12	H13	118.2°	90.0°
C10	C9	H26	H27	118.4°	90.0°
C9	C10	N2	H28	30.1°	90.0°
C9	C8	C7	H8	47.2°	90.0°
C9	C8	C7	H9	71.4°	90.0°
C9	C8	H10	H11	118.7°	90.0°
C8	C9	C10	H12	80.3°	90.0°
C8	C9	C10	H13	38.5°	90.0°
C8	C9	H26	H27	118.3°	90.0°
O4	N3	O5	H1	0.0°	90.0°
H2	C4	C3	H24	60.4°	90.0°
H2	C4	O3	H25	60.0°	90.0°
H3	C4	C3	H24	59.6°	90.0°
H3	C4	O3	H25	59.9°	90.0°
H4	C5	C6	H6	168.5°	90.0°
H4	C5	C6	H7	50.4°	90.0°
H5	C5	C6	H6	72.3°	90.0°
H5	C5	C6	H7	169.5°	90.0°
H6	C6	C7	H8	169.8°	90.0°
H6	C6	C7	H9	71.6°	90.0°
H7	C6	C7	H8	51.6°	90.0°
H7	C6	C7	H9	170.2°	90.0°
H8	C7	C8	H10	167.6°	90.0°
H8	C7	C8	H11	73.2°	90.0°
H9	C7	C8	H10	49.0°	90.0°
H9	C7	C8	H11	168.2°	90.0°
H10	C8	C9	H26	176.5°	90.0°
H10	C8	C9	H27	64.6°	90.0°
H11	C8	C9	H26	64.3°	90.0°
H11	C8	C9	H27	54.6°	90.0°
H12	C10	C9	H26	159.1°	90.0°
H12	C10	C9	H27	40.2°	90.0°
H12	C10	N2	H28	150.6°	90.0°
H13	C10	C9	H26	82.0°	90.0°
H13	C10	C9	H27	159.0°	90.0°
H13	C10	N2	H28	90.5°	90.0°
H15	C17	C16	H29	0.2°	90.0°
H15	C17	C18	H30	0.1°	90.0°
H16	C20	C19	H31	0.7°	90.0°
H17	C21	C22	H19	54.7°	90.0°
H18	C21	C22	H19	174.1°	90.0°
H19	C22	C1	H21	171.5°	90.0°
H19	C22	O6	H32	62.7°	90.0°
H20	O1	C1	H21	60.4°	90.0°
H21	C1	C2	H22	171.3°	90.0°
H22	C2	O2	H23	61.9°	90.0°
H22	C2	C3	H24	172.9°	90.0°

Release date:	2023-02-22
Definition date:	2022-08-18
Last modified:	2023-02-17
Release status:	REL
Processing site:	RCSB
Derived from:	8E3J