6BI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	N4	doub	1.32Å	1.34Å	Aromatic
C17	N5	sing	1.32Å	1.34Å	Aromatic
N4	C8	sing	1.33Å	1.35Å	Aromatic
C9	C10	sing	1.53Å	1.52Å
C9	N2	sing	1.47Å	1.45Å
N5	C6	doub	1.33Å	1.34Å	Aromatic
C8	N2	sing	1.38Å	1.35Å
C8	C7	doub	1.40Å	1.41Å	Aromatic
C6	C7	sing	1.41Å	1.38Å	Aromatic
C6	N	sing	1.37Å	1.37Å	Aromatic
C7	N1	sing	1.35Å	1.39Å	Aromatic
O	C	sing	1.43Å	1.42Å
N	C4	sing	1.46Å	1.46Å
N	C5	sing	1.36Å	1.37Å	Aromatic
N1	C5	doub	1.30Å	1.31Å	Aromatic
C4	C	sing	1.55Å	1.53Å
C4	O12	sing	1.44Å	1.41Å
C	C1	sing	1.55Å	1.54Å
O1	C1	sing	1.43Å	1.42Å
C1	C2	sing	1.54Å	1.53Å
O12	C2	sing	1.44Å	1.44Å
C2	C3	sing	1.53Å	1.51Å
C3	O2	sing	1.43Å	1.44Å
O2	P	sing	1.61Å	1.60Å
O4	P	doub	1.48Å	1.59Å
P	O3	sing	1.61Å	1.53Å
P	O11	sing	1.61Å	1.47Å
C	H1	sing	1.09Å	1.10Å
O	H2	sing	0.97Å	0.95Å
C1	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C17	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
C5	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
N2	H15	sing	0.97Å	1.00Å
O1	H16	sing	0.97Å	0.95Å
O11	H17	sing	0.97Å	0.95Å
O3	H18	sing	0.97Å	0.95Å
C11	C10	sing	1.53Å	21.12Å
C12	C11	sing	1.53Å	0.00Å
C13	C12	sing	1.53Å	0.00Å
C14	C13	sing	1.53Å	0.00Å
N3	C14	sing	1.46Å	0.00Å
C15	N3	sing	1.35Å	0.00Å
C16	C15	sing	1.51Å	0.00Å
O5	C15	doub	1.21Å	0.00Å
CL1	C16	sing	1.80Å	0.00Å
C11	H6	sing	1.09Å	0.00Å
C11	H19	sing	1.09Å	0.00Å
C12	H20	sing	1.09Å	0.00Å
C12	H21	sing	1.09Å	0.00Å
C13	H22	sing	1.09Å	0.00Å
C13	H23	sing	1.09Å	0.00Å
C14	H24	sing	1.09Å	0.00Å
C14	H25	sing	1.09Å	0.00Å
N3	H26	sing	0.97Å	0.00Å
C16	H27	sing	1.09Å	0.00Å
C16	H29	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N4	C17	N5	129.1°	122.5°
C17	N4	C8	118.0°	121.2°
N4	C17	H7	115.5°	118.8°
C17	N5	C6	111.3°	120.6°
N5	C17	H7	115.5°	118.8°
N4	C8	N2	119.5°	120.8°
N4	C8	C7	118.5°	118.5°
C10	C9	N2	110.9°	109.4°
C9	C10	H4	125.2°	109.5°
C9	C10	H5	125.2°	109.4°
C10	C9	H13	109.1°	109.4°
C10	C9	H14	109.1°	109.5°
C9	C10	C11	5.8°	109.5°
C9	N2	C8	125.0°	120.0°
N2	C9	H13	109.1°	109.4°
N2	C9	H14	109.1°	109.5°
C9	N2	H15	105.4°	120.0°
N5	C6	C7	126.5°	119.1°
N5	C6	N	127.7°	134.9°
N2	C8	C7	122.0°	120.7°
C8	N2	H15	105.4°	120.0°
C8	C7	C6	116.6°	118.2°
C8	C7	N1	132.7°	134.7°
C7	C6	N	105.8°	106.0°
C6	C7	N1	110.7°	107.1°
C6	N	C4	128.5°	126.3°
C6	N	C5	105.7°	107.4°
C7	N1	C5	103.7°	109.5°
O	C	C4	111.2°	111.0°
O	C	C1	109.8°	110.9°
O	C	H1	112.2°	110.8°
C	O	H2	109.5°	114.0°
C4	N	C5	125.6°	126.3°
N	C4	C	114.6°	110.6°
N	C4	O12	107.1°	110.6°
N	C4	H11	109.9°	110.5°
N	C5	N1	114.1°	110.0°
N	C5	H12	123.0°	125.0°
N1	C5	H12	122.9°	125.1°
C	C4	O12	105.5°	103.5°
C4	C	C1	102.2°	102.1°
C4	C	H1	110.5°	110.9°
C	C4	H11	109.0°	110.6°
C4	O12	C2	109.7°	107.0°
O12	C4	H11	110.6°	110.8°
C	C1	O1	111.6°	110.5°
C	C1	C2	103.9°	104.2°
C1	C	H1	110.5°	110.9°
C	C1	H3	109.5°	110.4°
O1	C1	C2	110.9°	110.5°
O1	C1	H3	111.1°	110.6°
C1	O1	H16	109.5°	113.9°
C1	C2	O12	106.9°	107.3°
C1	C2	C3	115.6°	109.9°
C2	C1	H3	109.6°	110.5°
C1	C2	H8	107.7°	109.9°
O12	C2	C3	109.8°	109.9°
O12	C2	H8	108.7°	110.0°
C2	C3	O2	109.0°	109.5°
C3	C2	H8	107.9°	109.8°
C2	C3	H9	109.6°	109.5°
C2	C3	H10	109.6°	109.5°
C3	O2	P	125.6°	123.0°
O2	C3	H9	109.6°	109.5°
O2	C3	H10	109.6°	109.5°
O2	P	O4	107.7°	109.5°
O2	P	O3	105.4°	109.4°
O2	P	O11	111.1°	109.5°
O4	P	O3	106.6°	109.5°
O4	P	O11	110.6°	109.5°
O3	P	O11	115.0°	109.5°
P	O3	H18	109.5°	113.9°
P	O11	H17	109.5°	114.0°
H4	C10	H5	109.4°	109.5°
H4	C10	C11	125.2°	109.4°
H5	C10	C11	125.2°	109.5°
H9	C3	H10	109.5°	109.5°
H13	C9	H14	109.5°	109.5°
C10	C11	C12	90.0°	109.5°
C10	C11	H6	90.0°	109.5°
C10	C11	H19	90.0°	109.5°
C11	C12	C13	90.0°	109.5°
C12	C11	H6	90.0°	109.4°
C12	C11	H19	90.0°	109.5°
C11	C12	H20	90.0°	109.4°
C11	C12	H21	90.0°	109.5°
C12	C13	C14	90.0°	109.5°
C13	C12	H20	90.0°	109.5°
C13	C12	H21	90.0°	109.5°
C12	C13	H22	90.0°	109.4°
C12	C13	H23	90.0°	109.5°
C13	C14	N3	90.0°	109.5°
C14	C13	H22	90.0°	109.5°
C14	C13	H23	90.0°	109.5°
C13	C14	H24	90.0°	109.5°
C13	C14	H25	90.0°	109.5°
C14	N3	C15	90.0°	120.1°
N3	C14	H24	90.0°	109.4°
N3	C14	H25	90.0°	109.4°
C14	N3	H26	90.0°	120.0°
N3	C15	C16	90.0°	120.0°
N3	C15	O5	90.0°	120.0°
C15	N3	H26	90.0°	120.0°
C16	C15	O5	90.0°	120.0°
C15	C16	CL1	90.0°	109.5°
C15	C16	H27	90.0°	109.5°
C15	C16	H29	90.0°	109.4°
CL1	C16	H27	90.0°	109.5°
CL1	C16	H29	90.0°	109.5°
H6	C11	H19	90.0°	109.4°
H20	C12	H21	90.0°	109.5°
H22	C13	H23	90.0°	109.5°
H24	C14	H25	90.0°	109.4°
H27	C16	H29	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N4	C17	N5	H7	180.0°	179.7°
N4	C17	N5	C6	0.3°	0.4°
C17	N4	C8	N2	179.8°	180.0°
C17	N4	C8	C7	0.0°	0.1°
N5	C17	N4	C8	0.4°	0.3°
C17	N5	C6	C7	0.2°	0.4°
C17	N5	C6	N	179.9°	179.9°
N4	C8	N2	C9	7.6°	0.0°
N4	C8	N2	C7	179.8°	180.0°
N4	C8	C7	C6	0.4°	0.0°
N4	C8	C7	N1	179.1°	179.8°
C8	N4	C17	H7	179.6°	180.0°
N4	C8	N2	H15	129.7°	180.0°
C10	C9	N2	H13	120.2°	119.9°
C10	C9	N2	H14	120.2°	120.0°
C10	C9	N2	C8	167.0°	180.0°
C9	C10	H4	H5	176.5°	120.0°
C9	C10	H4	C11	7.1°	120.0°
C9	C10	H5	C11	7.1°	120.0°
C10	C9	H13	H14	119.3°	120.0°
C10	C9	N2	H15	44.9°	0.0°
C9	C10	C11	C12	90.0°	180.0°
C9	C10	C11	H6	90.0°	60.0°
C9	C10	C11	H19	90.0°	60.0°
C9	N2	C8	H15	122.1°	180.0°
C9	N2	C8	C7	172.6°	180.0°
N2	C9	C10	H4	161.3°	60.0°
N2	C9	C10	H5	14.6°	60.1°
N2	C9	H13	H14	119.3°	120.0°
N2	C9	C10	C11	106.7°	180.0°
N5	C6	C7	C8	0.6°	0.2°
N5	C6	C7	N	179.9°	179.8°
N5	C6	C7	N1	179.1°	180.0°
N5	C6	N	C4	6.7°	0.3°
N5	C6	N	C5	178.8°	179.9°
C6	N5	C17	H7	179.7°	179.8°
N2	C8	C7	C6	179.4°	180.0°
N2	C8	C7	N1	1.1°	0.3°
C8	N2	C9	H13	72.8°	60.1°
C8	N2	C9	H14	46.8°	60.0°
C8	C7	C6	N1	179.6°	179.8°
C8	C7	C6	N	179.5°	180.0°
C8	C7	N1	C5	179.8°	179.7°
C7	C8	N2	H15	50.5°	0.0°
C7	C6	N	C4	173.4°	180.0°
C7	C6	N	C5	1.0°	0.3°
C6	C7	N1	C5	0.2°	0.0°
N	C6	C7	N1	0.8°	0.2°
C6	N	C4	C5	173.4°	179.6°
C6	N	C5	N1	1.0°	0.3°
C6	N	C4	C	135.9°	84.7°
C6	N	C4	O12	107.4°	161.2°
C6	N	C4	H11	12.8°	38.2°
C6	N	C5	H12	179.0°	179.8°
C7	N1	C5	N	0.5°	0.2°
C7	N1	C5	H12	179.5°	179.9°
O	C	C4	N	90.6°	86.2°
O	C	C4	C1	117.1°	118.2°
O	C	C4	H1	125.3°	123.6°
O	C	C4	O12	151.9°	155.2°
O	C	C1	H1	124.2°	123.6°
O	C	C1	O1	26.4°	20.4°
O	C	C1	C2	145.9°	139.1°
O	C	C1	H3	97.1°	102.2°
O	C	C4	H11	33.0°	36.6°
C4	N	C5	N1	173.7°	180.0°
N	C4	C	O12	117.5°	118.5°
N	C4	C	H11	123.6°	122.8°
N	C4	O12	H11	119.7°	122.9°
N	C4	C	C1	152.3°	155.5°
N	C4	O12	C2	151.0°	158.6°
N	C4	C	H1	34.7°	37.4°
C4	N	C5	H12	6.4°	0.1°
N	C5	N1	H12	180.0°	179.9°
C5	N	C4	C	50.7°	94.9°
C5	N	C4	O12	66.0°	19.2°
C5	N	C4	H11	173.8°	142.2°
C	C4	O12	H11	117.8°	118.5°
C4	C	C1	H1	117.6°	118.2°
C4	C	C1	O1	91.8°	97.8°
C4	C	C1	C2	27.7°	20.9°
C	C4	O12	C2	28.5°	40.1°
C4	C	O	H2	180.0°	174.1°
C4	C	C1	H3	144.7°	139.5°
O12	C4	C	C1	34.7°	37.0°
C4	O12	C2	C1	10.1°	26.5°
C4	O12	C2	C3	136.2°	145.9°
O12	C4	C	H1	82.8°	81.1°
C4	O12	C2	H8	105.9°	93.0°
C	C1	O1	C2	115.3°	114.8°
C	C1	O1	H3	122.6°	122.6°
C	C1	C2	H3	117.0°	118.6°
C	C1	C2	O12	12.2°	2.0°
C	C1	C2	C3	110.4°	121.5°
C1	C	O	H2	67.7°	61.4°
C	C1	C2	H8	128.9°	117.6°
C1	C	C4	H11	84.1°	81.7°
C	C1	O1	H16	180.0°	61.5°
O1	C1	C2	H3	123.1°	122.7°
O1	C1	C2	O12	107.8°	120.7°
O1	C1	C2	C3	129.6°	119.9°
O1	C1	C	H1	150.6°	144.0°
O1	C1	C2	H8	8.9°	1.1°
C1	C2	O12	C3	126.1°	119.4°
C1	C2	O12	H8	116.0°	119.5°
C1	C2	C3	H8	120.6°	121.0°
C1	C2	C3	O2	72.7°	175.0°
C2	C1	C	H1	89.9°	97.3°
C1	C2	C3	H9	47.2°	55.0°
C1	C2	C3	H10	167.4°	65.0°
C2	C1	O1	H16	64.7°	176.2°
O12	C2	C3	H8	118.4°	121.2°
O12	C2	C3	O2	166.3°	67.2°
O12	C2	C1	H3	129.1°	116.6°
O12	C2	C3	H9	73.8°	172.8°
O12	C2	C3	H10	46.4°	52.8°
C2	O12	C4	H11	89.3°	78.5°
C2	C3	O2	H9	119.9°	120.0°
C2	C3	O2	H10	119.9°	120.0°
C2	C3	O2	P	152.8°	180.0°
C3	C2	C1	H3	6.6°	2.8°
C2	C3	H9	H10	120.2°	120.0°
C3	O2	P	O4	104.4°	55.0°
C3	O2	P	O3	9.1°	175.0°
C3	O2	P	O11	134.3°	65.0°
O2	C3	C2	H8	47.9°	54.0°
O2	C3	H9	H10	120.2°	120.0°
O2	P	O4	O3	112.7°	119.9°
O2	P	O4	O11	121.6°	120.0°
O2	P	O3	O11	122.7°	120.0°
P	O2	C3	H9	32.9°	60.0°
P	O2	C3	H10	87.2°	60.0°
O2	P	O11	H17	119.6°	60.0°
O2	P	O3	H18	114.3°	180.0°
O4	P	O3	O11	123.0°	120.1°
O4	P	O11	H17	0.0°	180.0°
O4	P	O3	H18	0.0°	60.0°
O3	P	O11	H17	120.8°	60.0°
O11	P	O3	H18	123.0°	60.0°
H1	C	O	H2	55.6°	62.2°
H1	C	C1	H3	27.1°	21.4°
H1	C	C4	H11	158.3°	160.2°
H3	C1	C2	H8	114.2°	123.8°
H3	C1	O1	H16	57.4°	61.1°
H4	C10	H5	C11	176.4°	120.0°
H4	C10	C9	H13	41.1°	59.9°
H4	C10	C9	H14	78.5°	180.0°
H4	C10	C11	C12	90.0°	60.0°
H4	C10	C11	H6	90.0°	180.0°
H4	C10	C11	H19	90.0°	60.0°
H5	C10	C9	H13	134.8°	180.0°
H5	C10	C9	H14	105.6°	60.0°
H5	C10	C11	C12	90.0°	60.0°
H5	C10	C11	H6	90.0°	60.0°
H5	C10	C11	H19	90.0°	180.0°
H8	C2	C3	H9	167.8°	66.0°
H8	C2	C3	H10	72.0°	174.0°
H13	C9	N2	H15	165.1°	120.0°
H13	C9	C10	C11	133.2°	60.0°
H14	C9	N2	H15	75.3°	120.0°
H14	C9	C10	C11	13.6°	60.0°
C10	C11	C12	H6	90.0°	120.0°
C10	C11	C12	H19	90.0°	120.1°
C10	C11	C12	C13	90.0°	180.0°
C10	C11	H6	H19	90.0°	120.1°
C10	C11	C12	H20	90.0°	60.0°
C10	C11	C12	H21	90.0°	59.9°
C11	C12	C13	H20	90.0°	119.9°
C11	C12	C13	H21	90.0°	120.0°
C11	C12	C13	C14	90.0°	180.0°
C12	C11	H6	H19	90.0°	119.9°
C11	C12	H20	H21	90.0°	119.9°
C11	C12	C13	H22	90.0°	60.0°
C11	C12	C13	H23	90.0°	60.0°
C12	C13	C14	H22	90.0°	120.0°
C12	C13	C14	H23	90.0°	120.0°
C12	C13	C14	N3	90.0°	180.0°
C13	C12	C11	H6	90.0°	60.0°
C13	C12	C11	H19	90.0°	59.9°
C13	C12	H20	H21	90.0°	120.1°
C12	C13	H22	H23	90.0°	120.0°
C12	C13	C14	H24	90.0°	60.0°
C12	C13	C14	H25	90.0°	60.0°
C13	C14	N3	H24	90.0°	120.1°
C13	C14	N3	H25	90.0°	120.0°
C13	C14	N3	C15	90.0°	180.0°
C14	C13	C12	H20	90.0°	60.0°
C14	C13	C12	H21	90.0°	60.0°
C14	C13	H22	H23	90.0°	120.0°
C13	C14	H24	H25	90.0°	120.1°
C13	C14	N3	H26	90.0°	0.0°
C14	N3	C15	H26	90.0°	180.0°
C14	N3	C15	C16	90.0°	180.0°
C14	N3	C15	O5	90.0°	0.1°
N3	C14	C13	H22	90.0°	60.0°
N3	C14	C13	H23	90.0°	60.0°
N3	C14	H24	H25	90.0°	119.9°
N3	C15	C16	O5	90.0°	179.9°
N3	C15	C16	CL1	90.0°	180.0°
C15	N3	C14	H24	90.0°	59.9°
C15	N3	C14	H25	90.0°	60.0°
N3	C15	C16	H27	90.0°	59.9°
N3	C15	C16	H29	90.0°	60.1°
C15	C16	CL1	H27	90.0°	120.0°
C15	C16	CL1	H29	90.0°	119.9°
C16	C15	N3	H26	90.0°	0.1°
C15	C16	H27	H29	90.0°	120.0°
O5	C15	C16	CL1	90.0°	0.0°
O5	C15	N3	H26	90.0°	180.0°
O5	C15	C16	H27	90.0°	120.0°
O5	C15	C16	H29	90.0°	120.0°
CL1	C16	H27	H29	90.0°	120.0°
H6	C11	C12	H20	90.0°	180.0°
H6	C11	C12	H21	90.0°	60.1°
H19	C11	C12	H20	90.0°	60.1°
H19	C11	C12	H21	90.0°	180.0°
H20	C12	C13	H22	90.0°	179.9°
H20	C12	C13	H23	90.0°	60.0°
H21	C12	C13	H22	90.0°	60.0°
H21	C12	C13	H23	90.0°	180.0°
H22	C13	C14	H24	90.0°	180.0°
H22	C13	C14	H25	90.0°	60.0°
H23	C13	C14	H24	90.0°	60.0°
H23	C13	C14	H25	90.0°	180.0°
H24	C14	N3	H26	90.0°	120.1°
H25	C14	N3	H26	90.0°	120.1°

Release date:	2022-06-01
Definition date:	2021-07-26
Last modified:	2022-05-27
Release status:	REL
Processing site:	PDBE
Derived from:	7P8P