B5W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.39Å	1.39Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C18	C17	sing	1.38Å	1.38Å	Aromatic
C13	C2	sing	1.38Å	1.38Å	Aromatic
C19	C20	sing	1.38Å	1.38Å	Aromatic
C17	C16	doub	1.39Å	1.39Å	Aromatic
C20	C21	doub	1.38Å	1.38Å	Aromatic
C16	C21	sing	1.39Å	1.39Å	Aromatic
C16	C15	sing	1.48Å	1.49Å
C15	C	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.51Å	1.51Å
C2	C1	doub	1.38Å	1.39Å	Aromatic
C3	N	sing	1.47Å	1.46Å
C	C1	sing	1.38Å	1.38Å	Aromatic
C	CL	sing	1.74Å	1.73Å
C4	N	sing	1.47Å	1.46Å
C4	C5	sing	1.53Å	1.51Å
C6	C5	sing	1.53Å	1.52Å
C6	C7	sing	1.51Å	1.51Å
C7	C8	doub	1.38Å	1.39Å	Aromatic
C7	C12	sing	1.38Å	1.38Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
C12	C11	doub	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
C3	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C21	H15	sing	1.08Å	1.08Å
C20	H16	sing	1.08Å	1.08Å
C19	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C17	H19	sing	1.08Å	1.08Å
C1	H20	sing	1.08Å	1.08Å
N	H21	sing	1.01Å	1.00Å
N	H22	sing	1.01Å	1.00Å
C8	H23	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C14	C15	120.8°	119.9°
C14	C13	C2	121.2°	120.2°
C14	C13	H13	119.4°	119.9°
C13	C14	H14	119.6°	120.0°
C14	C15	C16	118.7°	120.2°
C14	C15	C	117.5°	119.8°
C15	C14	H14	119.6°	120.1°
C19	C18	C17	120.3°	120.1°
C18	C19	C20	119.7°	120.2°
C18	C19	H17	120.1°	119.9°
C19	C18	H18	119.8°	119.9°
C18	C17	C16	120.8°	119.9°
C17	C18	H18	119.9°	120.0°
C18	C17	H19	119.6°	120.1°
C13	C2	C3	120.9°	119.9°
C13	C2	C1	118.3°	120.3°
C2	C13	H13	119.4°	119.9°
C19	C20	C21	120.3°	120.1°
C19	C20	H16	119.9°	119.9°
C20	C19	H17	120.2°	119.9°
C17	C16	C21	118.1°	119.8°
C17	C16	C15	121.0°	120.1°
C16	C17	H19	119.6°	120.1°
C20	C21	C16	120.8°	119.9°
C20	C21	H15	119.6°	120.1°
C21	C20	H16	119.8°	120.0°
C21	C16	C15	120.9°	120.2°
C16	C21	H15	119.6°	120.0°
C16	C15	C	123.9°	120.1°
C15	C	C1	121.7°	119.8°
C15	C	CL	120.2°	120.1°
C3	C2	C1	120.7°	119.8°
C2	C3	N	113.0°	109.5°
C2	C3	H1	108.6°	109.4°
C2	C3	H2	108.6°	109.5°
C2	C1	C	120.5°	120.1°
C2	C1	H20	119.8°	120.0°
C3	N	C4	112.3°	109.5°
N	C3	H1	108.6°	109.5°
N	C3	H2	108.6°	109.5°
C3	N	H21	108.7°	109.5°
C3	N	H22	108.7°	109.5°
C1	C	CL	118.1°	120.1°
C	C1	H20	119.8°	119.9°
N	C4	C5	112.5°	109.5°
N	C4	H3	108.7°	109.4°
N	C4	H4	108.7°	109.5°
C4	N	H21	108.8°	109.5°
C4	N	H22	108.7°	109.4°
C4	C5	C6	112.9°	109.5°
C5	C4	H3	108.7°	109.4°
C5	C4	H4	108.7°	109.5°
C4	C5	H5	108.6°	109.5°
C4	C5	H6	108.6°	109.4°
C5	C6	C7	114.8°	109.4°
C6	C5	H5	108.6°	109.5°
C6	C5	H6	108.6°	109.4°
C5	C6	H7	108.1°	109.5°
C5	C6	H8	108.1°	109.4°
C6	C7	C8	120.8°	120.0°
C6	C7	C12	120.8°	120.0°
C7	C6	H7	108.1°	109.5°
C7	C6	H8	108.1°	109.4°
C8	C7	C12	118.4°	120.0°
C7	C8	C9	120.8°	120.0°
C7	C8	H23	119.6°	120.0°
C7	C12	C11	120.8°	120.0°
C7	C12	H12	119.6°	120.0°
C8	C9	C10	120.2°	120.0°
C8	C9	H9	119.9°	120.0°
C9	C8	H23	119.6°	120.0°
C12	C11	C10	120.2°	120.0°
C12	C11	H11	119.9°	120.0°
C11	C12	H12	119.6°	120.0°
C9	C10	C11	119.6°	120.0°
C10	C9	H9	119.9°	120.0°
C9	C10	H10	120.2°	120.0°
C11	C10	H10	120.2°	120.0°
C10	C11	H11	119.9°	120.0°
H1	C3	H2	109.5°	109.5°
H3	C4	H4	109.5°	109.5°
H5	C5	H6	109.5°	109.5°
H7	C6	H8	109.5°	109.5°
H21	N	H22	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C14	C15	H14	180.0°	180.0°
C14	C13	C2	H13	180.0°	179.9°
C13	C14	C15	C16	178.9°	180.0°
C13	C14	C15	C	0.3°	0.0°
C14	C13	C2	C3	179.9°	180.0°
C14	C13	C2	C1	0.3°	0.3°
C15	C14	C13	C2	0.1°	0.0°
C14	C15	C16	C17	145.8°	50.0°
C14	C15	C16	C21	34.4°	130.0°
C14	C15	C16	C	179.2°	180.0°
C14	C15	C	C1	0.5°	0.2°
C14	C15	C	CL	178.8°	179.8°
C15	C14	C13	H13	179.9°	180.0°
C19	C18	C17	H18	180.0°	179.7°
C18	C19	C20	H17	180.0°	179.9°
C19	C18	C17	C16	0.1°	0.3°
C18	C19	C20	C21	0.1°	0.0°
C18	C19	C20	H16	179.9°	180.0°
C19	C18	C17	H19	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.2°
C18	C17	C16	H19	180.0°	179.7°
C18	C17	C16	C21	0.1°	0.0°
C18	C17	C16	C15	179.6°	180.0°
C17	C18	C19	H17	179.9°	179.7°
C13	C2	C3	C1	179.8°	179.7°
C13	C2	C3	N	134.8°	89.7°
C13	C2	C1	C	0.1°	0.5°
C13	C2	C3	H1	14.3°	30.3°
C13	C2	C3	H2	104.7°	150.2°
C2	C13	C14	H14	179.9°	179.9°
C13	C2	C1	H20	180.0°	179.7°
C19	C20	C21	H16	180.0°	180.0°
C19	C20	C21	C16	0.1°	0.2°
C19	C20	C21	H15	179.9°	180.0°
C20	C19	C18	H18	179.9°	179.9°
C17	C16	C21	C20	0.1°	0.2°
C17	C16	C21	C15	179.8°	179.9°
C17	C16	C15	C	35.0°	130.1°
C17	C16	C21	H15	179.9°	180.0°
C16	C17	C18	H18	179.9°	180.0°
C20	C21	C16	H15	180.0°	179.8°
C20	C21	C16	C15	179.7°	179.7°
C21	C20	C19	H17	179.9°	179.9°
C21	C16	C15	C	144.7°	50.0°
C16	C21	C20	H16	179.9°	179.8°
C21	C16	C17	H19	179.9°	179.8°
C16	C15	C	C1	178.7°	179.8°
C16	C15	C	CL	2.0°	0.2°
C16	C15	C14	H14	1.1°	0.0°
C15	C16	C21	H15	0.3°	0.1°
C15	C16	C17	H19	0.3°	0.3°
C15	C	C1	C2	0.3°	0.5°
C15	C	C1	CL	179.3°	179.6°
C	C15	C14	H14	179.7°	180.0°
C15	C	C1	H20	179.7°	179.8°
C2	C3	N	H1	120.5°	119.9°
C2	C3	N	H2	120.5°	120.0°
C3	C2	C1	C	179.9°	179.8°
C2	C3	N	C4	147.6°	180.0°
C2	C3	H1	H2	118.4°	120.0°
C3	C2	C13	H13	0.1°	0.0°
C3	C2	C1	H20	0.1°	0.0°
C2	C3	N	H21	27.2°	60.0°
C2	C3	N	H22	92.0°	60.0°
C1	C2	C3	N	45.4°	90.0°
C2	C1	C	H20	180.0°	179.8°
C2	C1	C	CL	179.0°	180.0°
C1	C2	C3	H1	165.9°	150.0°
C1	C2	C3	H2	75.1°	30.0°
C1	C2	C13	H13	179.7°	179.8°
C3	N	C4	H21	120.4°	120.0°
C3	N	C4	H22	120.4°	120.0°
C3	N	C4	C5	159.1°	179.9°
N	C3	H1	H2	118.4°	120.0°
C3	N	C4	H3	38.6°	60.0°
C3	N	C4	H4	80.5°	60.0°
C3	N	H21	H22	118.7°	120.0°
CL	C	C1	H20	1.0°	0.2°
N	C4	C5	H3	120.4°	119.9°
N	C4	C5	H4	120.5°	120.1°
N	C4	C5	C6	179.7°	180.0°
C4	N	C3	H1	91.9°	60.0°
C4	N	C3	H2	27.0°	60.0°
N	C4	H3	H4	118.6°	120.0°
N	C4	C5	H5	59.8°	59.9°
N	C4	C5	H6	59.2°	60.1°
C4	N	H21	H22	118.7°	120.0°
C4	C5	C6	H5	120.5°	120.1°
C4	C5	C6	H6	120.5°	119.9°
C4	C5	C6	C7	176.8°	180.0°
C5	C4	H3	H4	118.6°	120.0°
C4	C5	H5	H6	118.5°	120.0°
C4	C5	C6	H7	56.1°	60.0°
C4	C5	C6	H8	62.4°	60.1°
C5	C4	N	H21	80.5°	59.9°
C5	C4	N	H22	38.7°	60.0°
C5	C6	C7	H7	120.8°	120.0°
C5	C6	C7	H8	120.8°	119.9°
C5	C6	C7	C8	61.6°	90.1°
C5	C6	C7	C12	118.4°	90.5°
C6	C5	C4	H3	59.3°	60.1°
C6	C5	C4	H4	59.8°	59.9°
C6	C5	H5	H6	118.4°	120.0°
C5	C6	H7	H8	117.6°	120.0°
C6	C7	C8	C12	180.0°	179.4°
C6	C7	C8	C9	180.0°	180.0°
C6	C7	C12	C11	179.9°	179.7°
C7	C6	C5	H5	62.7°	59.9°
C7	C6	C5	H6	56.3°	60.1°
C7	C6	H7	H8	117.6°	120.0°
C6	C7	C12	H12	0.1°	0.3°
C6	C7	C8	H23	0.0°	0.0°
C7	C8	C9	H23	180.0°	180.0°
C8	C7	C12	C11	0.0°	0.3°
C7	C8	C9	C10	0.0°	0.6°
C8	C7	C6	H7	59.2°	29.9°
C8	C7	C6	H8	177.6°	150.0°
C7	C8	C9	H9	180.0°	179.7°
C8	C7	C12	H12	180.0°	179.8°
C12	C7	C8	C9	0.0°	0.5°
C7	C12	C11	H12	180.0°	180.0°
C7	C12	C11	C10	0.1°	0.0°
C12	C7	C6	H7	120.8°	149.5°
C12	C7	C6	H8	2.4°	29.4°
C7	C12	C11	H11	179.9°	180.0°
C12	C7	C8	H23	180.0°	179.4°
C8	C9	C10	H9	180.0°	179.8°
C8	C9	C10	C11	0.1°	0.3°
C8	C9	C10	H10	179.9°	179.8°
C12	C11	C10	C9	0.1°	0.0°
C12	C11	C10	H11	180.0°	180.0°
C12	C11	C10	H10	179.9°	179.9°
C9	C10	C11	H10	180.0°	179.9°
C9	C10	C11	H11	179.9°	179.9°
C10	C9	C8	H23	180.0°	179.4°
C11	C10	C9	H9	179.9°	179.9°
C10	C11	C12	H12	179.9°	180.0°
H1	C3	N	H21	147.7°	180.0°
H1	C3	N	H22	28.5°	60.0°
H2	C3	N	H21	93.4°	60.0°
H2	C3	N	H22	147.4°	180.0°
H3	C4	C5	H5	179.8°	60.0°
H3	C4	C5	H6	61.2°	NaN°
H3	C4	N	H21	159.0°	60.0°
H3	C4	N	H22	81.8°	180.0°
H4	C4	C5	H5	60.7°	180.0°
H4	C4	C5	H6	179.7°	60.0°
H4	C4	N	H21	39.9°	180.0°
H4	C4	N	H22	159.2°	60.0°
H5	C5	C6	H7	176.6°	180.0°
H5	C5	C6	H8	58.1°	60.0°
H6	C5	C6	H7	64.4°	60.0°
H6	C5	C6	H8	177.1°	180.0°
H9	C9	C10	H10	0.1°	0.1°
H9	C9	C8	H23	0.0°	0.4°
H10	C10	C11	H11	0.1°	0.1°
H11	C11	C12	H12	0.1°	0.0°
H13	C13	C14	H14	0.1°	0.0°
H15	C21	C20	H16	0.1°	0.0°
H16	C20	C19	H17	0.1°	0.0°
H17	C19	C18	H18	0.1°	0.0°
H18	C18	C17	H19	0.0°	0.3°

Release date:	2018-02-28
Definition date:	2017-09-19
Last modified:	2018-02-23
Release status:	REL
Processing site:	EBI
Derived from:	6EII