BOJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C10	sing	1.53Å	1.53Å
C9	N5	sing	1.47Å	1.46Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.40Å	Aromatic
C13	C14	sing	1.38Å	1.40Å	Aromatic
C10	N4	sing	1.47Å	1.46Å
N5	C11	sing	1.40Å	1.39Å
N5	C8	sing	1.47Å	1.46Å
C11	C16	doub	1.39Å	1.40Å	Aromatic
C14	C15	doub	1.38Å	1.41Å	Aromatic
C8	C7	sing	1.53Å	1.53Å
C16	C15	sing	1.38Å	1.40Å	Aromatic
N4	C7	sing	1.47Å	1.47Å
N4	C4	sing	1.40Å	1.41Å
N3	C5	sing	1.39Å	1.36Å
C4	C5	doub	1.40Å	1.40Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
C5	N	sing	1.33Å	1.36Å	Aromatic
C2	C3	sing	1.51Å	1.51Å
C2	C1	sing	1.53Å	1.53Å
C3	N1	doub	1.33Å	1.35Å	Aromatic
N	C6	doub	1.32Å	1.36Å	Aromatic
C1	C	sing	1.53Å	1.53Å
N1	C6	sing	1.32Å	1.35Å	Aromatic
C6	N2	sing	1.39Å	1.35Å
C15	H1	sing	1.08Å	1.08Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
N3	H12	sing	0.97Å	1.00Å
N3	H13	sing	0.97Å	1.00Å
N2	H14	sing	0.97Å	1.00Å
N2	H15	sing	0.97Å	1.00Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å
C10	H19	sing	1.09Å	1.10Å
C10	H20	sing	1.09Å	1.10Å
C16	H21	sing	1.08Å	1.08Å
C14	H22	sing	1.08Å	1.08Å
C13	H23	sing	1.08Å	1.08Å
C12	H24	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C9	N5	106.5°	109.4°
C9	C10	N4	109.8°	109.3°
C10	C9	H10	110.2°	109.4°
C10	C9	H11	110.2°	109.5°
C9	C10	H19	109.4°	109.6°
C9	C10	H20	109.4°	109.5°
C9	N5	C11	117.8°	111.0°
C9	N5	C8	120.9°	110.9°
N5	C9	H10	110.2°	109.5°
N5	C9	H11	110.2°	109.5°
C13	C12	C11	120.6°	119.9°
C12	C13	C14	118.5°	120.1°
C12	C13	H23	120.7°	119.9°
C13	C12	H24	119.7°	120.1°
C12	C11	N5	118.7°	120.0°
C12	C11	C16	121.0°	119.9°
C11	C12	H24	119.7°	120.1°
C13	C14	C15	121.0°	120.1°
C13	C14	H22	119.5°	120.0°
C14	C13	H23	120.7°	119.9°
C10	N4	C7	121.3°	110.9°
C10	N4	C4	116.7°	111.0°
N4	C10	H19	109.4°	109.5°
N4	C10	H20	109.4°	109.5°
C11	N5	C8	121.2°	111.0°
N5	C11	C16	120.3°	120.1°
N5	C8	C7	103.2°	109.4°
N5	C8	H6	111.0°	109.4°
N5	C8	H7	111.0°	109.5°
C11	C16	C15	118.5°	119.9°
C11	C16	H21	120.8°	120.1°
C14	C15	C16	120.4°	120.1°
C14	C15	H1	119.8°	120.0°
C15	C14	H22	119.5°	119.9°
C8	C7	N4	107.9°	109.3°
C7	C8	H6	111.0°	109.5°
C7	C8	H7	111.0°	109.5°
C8	C7	H8	109.9°	109.5°
C8	C7	H9	109.9°	109.5°
C16	C15	H1	119.8°	119.9°
C15	C16	H21	120.8°	120.0°
C7	N4	C4	122.1°	111.0°
N4	C7	H8	109.9°	109.5°
N4	C7	H9	109.9°	109.5°
N4	C4	C5	119.7°	120.8°
N4	C4	C3	121.2°	120.8°
N3	C5	C4	120.0°	120.5°
N3	C5	N	120.7°	120.6°
C5	N3	H12	109.5°	120.0°
C5	N3	H13	109.5°	120.0°
C5	C4	C3	119.1°	118.4°
C4	C5	N	119.3°	118.9°
C4	C3	C2	121.1°	120.5°
C4	C3	N1	119.6°	119.2°
C5	N	C6	120.3°	120.7°
C3	C2	C1	109.1°	109.5°
C2	C3	N1	119.3°	120.4°
C3	C2	H4	109.6°	109.5°
C3	C2	H5	109.6°	109.5°
C2	C1	C	110.1°	109.5°
C2	C1	H2	109.3°	109.5°
C2	C1	H3	109.3°	109.5°
C1	C2	H4	109.6°	109.4°
C1	C2	H5	109.5°	109.4°
C3	N1	C6	120.5°	121.0°
N	C6	N1	121.1°	121.8°
N	C6	N2	120.2°	119.1°
C	C1	H2	109.3°	109.4°
C	C1	H3	109.3°	109.5°
C1	C	H16	109.5°	109.4°
C1	C	H17	109.5°	109.5°
C1	C	H18	109.5°	109.5°
N1	C6	N2	118.7°	119.1°
C6	N2	H14	109.5°	120.0°
C6	N2	H15	109.5°	120.0°
H2	C1	H3	109.5°	109.5°
H4	C2	H5	109.5°	109.5°
H6	C8	H7	109.4°	109.5°
H8	C7	H9	109.4°	109.5°
H10	C9	H11	109.5°	109.5°
H12	N3	H13	109.5°	120.0°
H14	N2	H15	109.4°	120.0°
H16	C	H17	109.4°	109.4°
H16	C	H18	109.5°	109.4°
H17	C	H18	109.5°	109.5°
H19	C10	H20	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C9	N5	H10	119.5°	119.9°
C10	C9	N5	H11	119.5°	120.0°
C9	C10	N4	H19	120.0°	120.0°
C9	C10	N4	H20	120.1°	119.9°
C10	C9	N5	C11	151.4°	176.8°
C10	C9	N5	C8	26.2°	59.3°
C9	C10	N4	C7	54.8°	59.3°
C9	C10	N4	C4	125.9°	176.9°
C10	C9	H10	H11	121.3°	120.0°
C9	C10	H19	H20	119.9°	120.1°
C9	N5	C11	C12	0.0°	0.1°
N5	C9	C10	N4	34.1°	58.4°
C9	N5	C11	C8	177.6°	123.8°
C9	N5	C11	C16	178.8°	180.0°
C9	N5	C8	C7	70.3°	59.3°
C9	N5	C8	H6	170.7°	60.7°
C9	N5	C8	H7	48.7°	179.3°
N5	C9	H10	H11	121.4°	120.0°
N5	C9	C10	H19	85.9°	178.4°
N5	C9	C10	H20	154.2°	61.5°
C13	C12	C11	H24	180.0°	179.8°
C12	C13	C14	H23	180.0°	180.0°
C13	C12	C11	N5	179.0°	179.7°
C13	C12	C11	C16	0.3°	0.3°
C12	C13	C14	C15	0.5°	0.0°
C12	C13	C14	H22	179.5°	180.0°
C11	C12	C13	C14	0.5°	0.2°
C12	C11	N5	C16	178.8°	179.9°
C12	C11	N5	C8	177.5°	123.8°
C12	C11	C16	C15	0.1°	0.0°
C12	C11	C16	H21	179.9°	180.0°
C11	C12	C13	H23	179.5°	179.8°
C13	C14	C15	H22	180.0°	180.0°
C13	C14	C15	C16	0.2°	0.2°
C13	C14	C15	H1	179.8°	180.0°
C14	C13	C12	H24	179.5°	180.0°
C10	N4	C7	C8	9.8°	59.3°
C10	N4	C7	C4	179.2°	123.9°
C10	N4	C4	C5	69.4°	59.8°
C10	N4	C4	C3	108.8°	120.1°
C10	N4	C7	H8	129.6°	60.7°
C10	N4	C7	H9	109.9°	179.3°
N4	C10	C9	H10	85.4°	178.3°
N4	C10	C9	H11	153.7°	61.6°
N4	C10	H19	H20	119.9°	120.0°
C11	N5	C8	C7	107.2°	176.8°
N5	C11	C16	C15	178.7°	179.9°
C11	N5	C8	H6	11.8°	63.3°
C11	N5	C8	H7	133.8°	56.8°
C11	N5	C9	H10	31.8°	56.9°
C11	N5	C9	H11	89.1°	63.2°
N5	C11	C16	H21	1.3°	0.0°
N5	C11	C12	H24	0.9°	0.1°
C8	N5	C11	C16	1.3°	56.2°
N5	C8	C7	H6	119.0°	119.9°
N5	C8	C7	H7	119.0°	120.0°
N5	C8	C7	N4	46.0°	58.4°
N5	C8	H6	H7	122.9°	120.1°
N5	C8	C7	H8	73.8°	61.6°
N5	C8	C7	H9	165.8°	178.4°
C8	N5	C9	H10	145.7°	179.2°
C8	N5	C9	H11	93.3°	60.7°
C11	C16	C15	C14	0.1°	0.2°
C11	C16	C15	H21	180.0°	180.0°
C11	C16	C15	H1	179.9°	180.0°
C16	C11	C12	H24	179.7°	180.0°
C14	C15	C16	H1	180.0°	179.8°
C14	C15	C16	H21	179.9°	179.7°
C15	C14	C13	H23	179.5°	180.0°
C8	C7	N4	H8	119.8°	120.0°
C8	C7	N4	H9	119.8°	120.0°
C8	C7	N4	C4	170.9°	176.8°
C7	C8	H6	H7	122.9°	120.1°
C8	C7	H8	H9	120.7°	120.1°
C16	C15	C14	H22	179.8°	179.8°
C7	N4	C4	C5	109.8°	64.0°
C7	N4	C4	C3	71.9°	116.0°
N4	C7	C8	H6	165.0°	61.6°
N4	C7	C8	H7	73.1°	178.4°
N4	C7	H8	H9	120.7°	120.1°
C7	N4	C10	H19	65.2°	179.3°
C7	N4	C10	H20	174.9°	60.6°
N4	C4	C5	N3	1.4°	0.1°
N4	C4	C5	C3	178.3°	179.9°
N4	C4	C5	N	179.1°	179.9°
N4	C4	C3	C2	1.1°	0.0°
N4	C4	C3	N1	179.0°	179.8°
C4	N4	C7	H8	51.2°	63.2°
C4	N4	C7	H9	69.3°	56.8°
C4	N4	C10	H19	114.1°	56.8°
C4	N4	C10	H20	5.8°	63.2°
N3	C5	C4	N	179.5°	180.0°
N3	C5	C4	C3	179.7°	180.0°
N3	C5	N	C6	179.8°	180.0°
C5	N3	H12	H13	120.0°	179.9°
C5	C4	C3	C2	179.4°	180.0°
C5	C4	C3	N1	0.8°	0.3°
C4	C5	N	C6	0.3°	0.0°
C4	C5	N3	H12	179.5°	6.8°
C4	C5	N3	H13	59.4°	173.2°
C3	C4	C5	N	0.8°	0.0°
C4	C3	C2	N1	179.8°	179.7°
C4	C3	C2	C1	146.4°	89.7°
C4	C3	N1	C6	0.2°	0.6°
C4	C3	C2	H4	26.5°	150.3°
C4	C3	C2	H5	93.7°	30.3°
C5	N	C6	N1	0.3°	0.3°
C5	N	C6	N2	179.8°	179.9°
N	C5	N3	H12	0.0°	173.2°
N	C5	N3	H13	120.0°	6.8°
C3	C2	C1	H4	119.9°	120.0°
C3	C2	C1	H5	120.0°	120.0°
C3	C2	C1	C	173.3°	180.0°
C2	C3	N1	C6	179.9°	179.7°
C3	C2	C1	H2	53.3°	60.0°
C3	C2	C1	H3	66.6°	60.0°
C3	C2	H4	H5	120.2°	120.1°
C1	C2	C3	N1	33.8°	90.0°
C2	C1	C	H2	120.1°	120.0°
C2	C1	C	H3	120.1°	120.0°
C2	C1	H2	H3	119.7°	120.0°
C1	C2	H4	H5	120.2°	119.9°
C2	C1	C	H16	180.0°	60.0°
C2	C1	C	H17	60.0°	60.0°
C2	C1	C	H18	60.0°	179.9°
C3	N1	C6	N	0.3°	0.6°
C3	N1	C6	N2	179.8°	179.8°
N1	C3	C2	H4	153.7°	29.9°
N1	C3	C2	H5	86.2°	150.0°
N	C6	N1	N2	179.9°	179.7°
N	C6	N2	H14	0.0°	0.0°
N	C6	N2	H15	120.0°	179.9°
C	C1	H2	H3	119.7°	120.0°
C	C1	C2	H4	66.7°	60.0°
C	C1	C2	H5	53.4°	60.0°
C1	C	H16	H17	120.0°	120.0°
C1	C	H16	H18	120.0°	120.0°
C1	C	H17	H18	120.0°	120.1°
N1	C6	N2	H14	179.9°	179.7°
N1	C6	N2	H15	59.9°	0.4°
C6	N2	H14	H15	120.0°	179.9°
H1	C15	C16	H21	0.1°	0.0°
H1	C15	C14	H22	0.2°	0.0°
H2	C1	C2	H4	173.2°	60.0°
H2	C1	C2	H5	66.7°	180.0°
H2	C1	C	H16	59.9°	180.0°
H2	C1	C	H17	179.9°	60.1°
H2	C1	C	H18	60.1°	60.0°
H3	C1	C2	H4	53.4°	180.0°
H3	C1	C2	H5	173.5°	60.0°
H3	C1	C	H16	59.9°	60.0°
H3	C1	C	H17	60.1°	180.0°
H3	C1	C	H18	179.9°	59.9°
H6	C8	C7	H8	45.2°	178.5°
H6	C8	C7	H9	75.3°	58.4°
H7	C8	C7	H8	167.2°	58.5°
H7	C8	C7	H9	46.7°	61.6°
H10	C9	C10	H19	154.6°	61.6°
H10	C9	C10	H20	34.7°	58.4°
H11	C9	C10	H19	33.7°	58.4°
H11	C9	C10	H20	86.3°	178.5°
H16	C	H17	H18	120.0°	120.0°
H22	C14	C13	H23	0.5°	0.0°
H23	C13	C12	H24	0.5°	0.0°

Release date:	2018-08-22
Definition date:	2017-08-17
Last modified:	2018-08-17
Release status:	REL
Processing site:	RCSB
Derived from:	6AOI