MW8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C21	doub	1.39Å	1.39Å	Aromatic
C20	C19	sing	1.38Å	1.39Å	Aromatic
C21	C22	sing	1.39Å	1.39Å	Aromatic
C19	N18	doub	1.32Å	1.35Å	Aromatic
C22	C17	doub	1.38Å	1.39Å	Aromatic
C17	N18	sing	1.32Å	1.35Å	Aromatic
C17	C16	sing	1.51Å	1.48Å
C16	N15	sing	1.47Å	1.45Å
O14	C13	doub	1.22Å	1.22Å
N15	C13	sing	1.35Å	1.39Å
N15	C23	sing	1.40Å	1.42Å
C13	C11	sing	1.47Å	1.43Å
C23	C28	doub	1.39Å	1.40Å	Aromatic
C23	C24	sing	1.39Å	1.40Å	Aromatic
C28	C27	sing	1.38Å	1.40Å	Aromatic
C27	C26	doub	1.39Å	1.40Å	Aromatic
C24	C25	doub	1.38Å	1.40Å	Aromatic
C11	O12	sing	1.35Å	1.36Å	Aromatic
C11	C10	doub	1.38Å	1.38Å	Aromatic
O12	C8	sing	1.34Å	1.35Å	Aromatic
C25	C26	sing	1.39Å	1.40Å	Aromatic
C26	N29	sing	1.40Å	1.41Å
C10	C9	sing	1.40Å	1.41Å	Aromatic
C30	N29	sing	1.47Å	1.48Å
C30	C31	sing	1.53Å	1.53Å
N29	C34	sing	1.47Å	1.48Å
C8	C9	doub	1.37Å	1.37Å	Aromatic
C8	C5	sing	1.48Å	1.42Å
C6	C5	doub	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.40Å	Aromatic
C34	C33	sing	1.53Å	1.54Å
C31	N32	sing	1.47Å	1.47Å
C5	C4	sing	1.40Å	1.39Å	Aromatic
C7	C2	doub	1.39Å	1.40Å	Aromatic
N32	C33	sing	1.47Å	1.47Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C2	BR1	sing	1.89Å	1.90Å
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C16	H6	sing	1.09Å	1.10Å
C16	H7	sing	1.09Å	1.10Å
C20	H8	sing	1.08Å	1.08Å
C21	H9	sing	1.08Å	1.08Å
C22	H10	sing	1.08Å	1.08Å
C24	H11	sing	1.08Å	1.08Å
C25	H12	sing	1.08Å	1.08Å
C27	H13	sing	1.08Å	1.08Å
C28	H14	sing	1.08Å	1.08Å
C30	H15	sing	1.09Å	1.10Å
C30	H16	sing	1.09Å	1.10Å
C31	H17	sing	1.09Å	1.10Å
C31	H18	sing	1.09Å	1.10Å
C33	H19	sing	1.09Å	1.10Å
C33	H20	sing	1.09Å	1.10Å
C34	H21	sing	1.09Å	1.10Å
C34	H22	sing	1.09Å	1.10Å
C7	H23	sing	1.08Å	1.08Å
C19	H24	sing	1.08Å	1.08Å
N32	H25	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	C20	C19	118.5°	119.1°
C20	C21	C22	119.2°	118.5°
C21	C20	H8	120.7°	120.4°
C20	C21	H9	120.4°	120.8°
C20	C19	N18	123.7°	120.8°
C19	C20	H8	120.8°	120.4°
C20	C19	H24	118.1°	119.6°
C21	C22	C17	118.2°	119.1°
C22	C21	H9	120.4°	120.7°
C21	C22	H10	120.9°	120.5°
C19	N18	C17	116.4°	121.8°
N18	C19	H24	118.1°	119.6°
C22	C17	N18	124.0°	120.7°
C22	C17	C16	118.7°	119.6°
C17	C22	H10	120.9°	120.4°
N18	C17	C16	117.3°	119.6°
C17	C16	N15	109.4°	109.5°
C17	C16	H6	109.5°	109.5°
C17	C16	H7	109.5°	109.5°
C16	N15	C13	118.4°	120.0°
C16	N15	C23	116.0°	120.0°
N15	C16	H6	109.5°	109.5°
N15	C16	H7	109.5°	109.5°
O14	C13	N15	122.3°	120.0°
O14	C13	C11	118.6°	120.0°
C13	N15	C23	125.6°	120.0°
N15	C13	C11	119.1°	120.0°
N15	C23	C28	121.2°	120.0°
N15	C23	C24	120.1°	120.0°
C13	C11	O12	114.4°	126.0°
C13	C11	C10	135.3°	125.9°
C28	C23	C24	118.7°	120.0°
C23	C28	C27	120.9°	120.0°
C23	C28	H14	119.6°	120.0°
C23	C24	C25	120.5°	120.0°
C23	C24	H11	119.7°	120.0°
C28	C27	C26	120.1°	120.0°
C28	C27	H13	119.9°	120.0°
C27	C28	H14	119.5°	120.0°
C27	C26	C25	119.2°	120.0°
C27	C26	N29	121.3°	120.0°
C26	C27	H13	120.0°	120.0°
C24	C25	C26	120.6°	120.0°
C25	C24	H11	119.8°	120.1°
C24	C25	H12	119.7°	119.9°
O12	C11	C10	110.3°	108.1°
C11	O12	C8	106.3°	109.4°
C11	C10	C9	106.6°	106.7°
C11	C10	H5	126.7°	126.7°
O12	C8	C9	111.4°	108.7°
O12	C8	C5	115.6°	125.6°
C25	C26	N29	119.5°	120.0°
C26	C25	H12	119.7°	120.0°
C26	N29	C30	118.3°	111.0°
C26	N29	C34	121.3°	111.0°
C10	C9	C8	105.4°	107.1°
C10	C9	H4	127.3°	126.4°
C9	C10	H5	126.7°	126.6°
N29	C30	C31	111.2°	109.4°
C30	N29	C34	120.1°	110.9°
N29	C30	H15	109.0°	109.5°
N29	C30	H16	109.0°	109.5°
C30	C31	N32	111.5°	109.4°
C31	C30	H15	109.1°	109.5°
C31	C30	H16	109.0°	109.5°
C30	C31	H17	109.0°	109.4°
C30	C31	H18	109.0°	109.5°
N29	C34	C33	111.1°	109.4°
N29	C34	H21	109.0°	109.5°
N29	C34	H22	109.1°	109.4°
C9	C8	C5	133.0°	125.7°
C8	C9	H4	127.3°	126.4°
C8	C5	C6	122.0°	120.1°
C8	C5	C4	117.4°	120.1°
C5	C6	C7	119.8°	119.9°
C6	C5	C4	120.5°	119.7°
C5	C6	H3	120.1°	120.1°
C6	C7	C2	119.4°	120.1°
C7	C6	H3	120.1°	120.1°
C6	C7	H23	120.3°	119.9°
C34	C33	N32	112.5°	109.3°
C34	C33	H19	108.7°	109.5°
C34	C33	H20	108.7°	109.5°
C33	C34	H21	109.1°	109.5°
C33	C34	H22	109.0°	109.6°
C31	N32	C33	113.8°	110.9°
N32	C31	H17	109.0°	109.5°
N32	C31	H18	108.9°	109.5°
C31	N32	H25	108.4°	111.0°
C5	C4	C3	120.0°	119.9°
C5	C4	H2	120.0°	120.1°
C7	C2	C3	120.4°	120.3°
C7	C2	BR1	122.4°	119.8°
C2	C7	H23	120.3°	120.0°
N32	C33	H19	108.7°	109.5°
N32	C33	H20	108.7°	109.5°
C33	N32	H25	108.4°	111.0°
C4	C3	C2	119.9°	120.2°
C4	C3	H1	120.1°	120.0°
C3	C4	H2	120.0°	120.1°
C3	C2	BR1	117.2°	119.9°
C2	C3	H1	120.1°	119.8°
H6	C16	H7	109.5°	109.4°
H15	C30	H16	109.5°	109.5°
H17	C31	H18	109.5°	109.5°
H19	C33	H20	109.5°	109.5°
H21	C34	H22	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	C20	C19	H8	180.0°	179.9°
C20	C21	C22	H9	180.0°	179.9°
C21	C20	C19	N18	0.3°	0.2°
C20	C21	C22	C17	0.2°	0.1°
C20	C21	C22	H10	179.8°	180.0°
C21	C20	C19	H24	179.7°	180.0°
C19	C20	C21	C22	0.0°	0.1°
C20	C19	N18	H24	180.0°	179.8°
C20	C19	N18	C17	0.4°	0.1°
C19	C20	C21	H9	180.0°	179.9°
C21	C22	C17	H10	180.0°	179.9°
C21	C22	C17	N18	0.0°	0.0°
C21	C22	C17	C16	178.6°	180.0°
C22	C21	C20	H8	180.0°	179.7°
C19	N18	C17	C22	0.3°	0.0°
C19	N18	C17	C16	178.9°	179.9°
N18	C19	C20	H8	179.7°	179.7°
C22	C17	N18	C16	178.7°	180.0°
C22	C17	C16	N15	117.8°	95.7°
C22	C17	C16	H6	122.2°	144.2°
C22	C17	C16	H7	2.2°	24.3°
C17	C22	C21	H9	179.8°	180.0°
N18	C17	C16	N15	60.9°	84.3°
N18	C17	C16	H6	59.1°	35.7°
N18	C17	C16	H7	179.1°	155.7°
N18	C17	C22	H10	180.0°	179.9°
C17	N18	C19	H24	179.6°	179.9°
C17	C16	N15	H6	120.0°	120.1°
C17	C16	N15	H7	120.0°	120.0°
C17	C16	N15	C13	90.1°	96.9°
C17	C16	N15	C23	89.6°	83.1°
C17	C16	H6	H7	120.0°	120.0°
C16	C17	C22	H10	1.3°	0.0°
C16	N15	C13	O14	0.0°	174.2°
C16	N15	C13	C23	179.7°	180.0°
C16	N15	C13	C11	179.3°	5.7°
C16	N15	C23	C28	79.7°	172.1°
C16	N15	C23	C24	99.2°	8.2°
N15	C16	H6	H7	120.1°	120.0°
O14	C13	N15	C11	179.4°	180.0°
O14	C13	N15	C23	179.7°	5.8°
O14	C13	C11	O12	24.9°	174.1°
O14	C13	C11	C10	153.6°	6.4°
C13	N15	C23	C28	100.1°	7.9°
C13	N15	C23	C24	81.1°	171.8°
N15	C13	C11	O12	154.5°	5.8°
N15	C13	C11	C10	27.0°	173.7°
C13	N15	C16	H6	29.8°	143.0°
C13	N15	C16	H7	149.9°	23.1°
C23	N15	C13	C11	0.9°	174.3°
N15	C23	C28	C24	178.9°	179.7°
N15	C23	C28	C27	179.1°	179.8°
N15	C23	C24	C25	179.5°	179.8°
C23	N15	C16	H6	150.4°	37.0°
C23	N15	C16	H7	30.3°	156.9°
N15	C23	C24	H11	0.5°	0.3°
N15	C23	C28	H14	0.9°	0.3°
C13	C11	O12	C10	178.8°	179.6°
C13	C11	O12	C8	179.5°	180.0°
C13	C11	C10	C9	179.3°	179.8°
C13	C11	C10	H5	0.7°	0.2°
C23	C28	C27	H14	180.0°	179.9°
C23	C28	C27	C26	0.1°	0.1°
C28	C23	C24	C25	0.6°	0.1°
C28	C23	C24	H11	179.4°	180.0°
C23	C28	C27	H13	179.9°	180.0°
C24	C23	C28	C27	0.2°	0.1°
C23	C24	C25	H11	180.0°	179.9°
C23	C24	C25	C26	0.6°	0.1°
C23	C24	C25	H12	179.4°	180.0°
C24	C23	C28	H14	179.8°	180.0°
C28	C27	C26	H13	180.0°	179.9°
C28	C27	C26	C25	0.1°	0.1°
C28	C27	C26	N29	179.9°	180.0°
C27	C26	C25	C24	0.3°	0.1°
C27	C26	C25	N29	179.8°	179.9°
C27	C26	N29	C30	119.5°	0.1°
C27	C26	N29	C34	53.8°	123.7°
C27	C26	C25	H12	179.7°	180.0°
C26	C27	C28	H14	179.9°	180.0°
C24	C25	C26	H12	180.0°	180.0°
C24	C25	C26	N29	179.5°	180.0°
O12	C11	C10	C9	0.8°	0.2°
C11	O12	C8	C9	0.3°	0.4°
C11	O12	C8	C5	179.5°	179.8°
O12	C11	C10	H5	179.2°	179.7°
C10	C11	O12	C8	0.7°	0.4°
C11	C10	C9	H5	180.0°	180.0°
C11	C10	C9	C8	0.6°	0.0°
C11	C10	C9	H4	179.4°	180.0°
O12	C8	C9	C10	0.1°	0.3°
O12	C8	C9	C5	179.0°	179.8°
O12	C8	C5	C6	0.8°	179.7°
O12	C8	C5	C4	178.0°	0.3°
O12	C8	C9	H4	179.8°	179.8°
C25	C26	N29	C30	60.3°	180.0°
C25	C26	N29	C34	126.4°	56.2°
C26	C25	C24	H11	179.4°	180.0°
C25	C26	C27	H13	179.9°	180.0°
C26	N29	C30	C34	173.4°	123.9°
C26	N29	C30	C31	143.6°	176.8°
C26	N29	C34	C33	145.2°	176.8°
N29	C26	C25	H12	0.5°	0.1°
N29	C26	C27	H13	0.1°	0.1°
C26	N29	C30	H15	23.3°	63.2°
C26	N29	C30	H16	96.2°	56.8°
C26	N29	C34	H21	94.6°	56.8°
C26	N29	C34	H22	24.9°	63.2°
C10	C9	C8	H4	180.0°	180.0°
C10	C9	C8	C5	178.9°	180.0°
N29	C30	C31	H15	120.2°	120.0°
N29	C30	C31	H16	120.3°	120.0°
C30	N29	C34	C33	41.6°	59.3°
N29	C30	C31	N32	47.8°	58.4°
N29	C30	H15	H16	119.2°	120.0°
N29	C30	C31	H17	72.5°	61.6°
N29	C30	C31	H18	168.1°	178.4°
C30	N29	C34	H21	78.6°	179.3°
C30	N29	C34	H22	161.9°	60.7°
C31	C30	N29	C34	43.0°	59.3°
C30	C31	N32	H17	120.3°	119.9°
C30	C31	N32	H18	120.3°	120.0°
C30	C31	N32	C33	56.6°	59.3°
C31	C30	H15	H16	119.2°	120.1°
C30	C31	H17	H18	119.1°	120.0°
C30	C31	N32	H25	177.2°	176.9°
N29	C34	C33	H21	120.2°	120.0°
N29	C34	C33	H22	120.3°	120.0°
N29	C34	C33	N32	45.4°	58.4°
C34	N29	C30	H15	163.3°	60.7°
C34	N29	C30	H16	77.2°	179.3°
N29	C34	C33	H19	165.9°	178.3°
N29	C34	C33	H20	75.0°	61.6°
N29	C34	H21	H22	119.3°	120.0°
C9	C8	C5	C6	178.2°	0.1°
C9	C8	C5	C4	1.0°	180.0°
C8	C9	C10	H5	179.4°	180.0°
C8	C5	C6	C4	177.1°	179.9°
C8	C5	C6	C7	176.3°	179.8°
C8	C5	C4	C3	177.4°	180.0°
C8	C5	C4	H2	2.6°	0.0°
C8	C5	C6	H3	3.6°	0.1°
C5	C8	C9	H4	1.1°	0.0°
C5	C6	C7	H3	180.0°	179.7°
C5	C6	C7	C2	0.7°	0.5°
C6	C5	C4	C3	0.2°	0.0°
C6	C5	C4	H2	179.8°	180.0°
C5	C6	C7	H23	179.3°	180.0°
C7	C6	C5	C4	0.7°	0.3°
C6	C7	C2	H23	180.0°	179.5°
C6	C7	C2	C3	0.3°	0.5°
C6	C7	C2	BR1	180.0°	179.8°
C34	C33	N32	C31	55.6°	59.4°
C34	C33	N32	H19	120.5°	120.0°
C34	C33	N32	H20	120.4°	120.0°
C34	C33	H19	H20	118.6°	120.1°
C33	C34	H21	H22	119.2°	120.1°
C34	C33	N32	H25	176.3°	176.8°
C31	N32	C33	H25	120.7°	123.8°
N32	C31	C30	H15	168.1°	61.6°
N32	C31	C30	H16	72.5°	178.4°
N32	C31	H17	H18	119.1°	120.1°
C31	N32	C33	H19	176.1°	179.3°
C31	N32	C33	H20	64.8°	60.7°
C5	C4	C3	H2	180.0°	180.0°
C5	C4	C3	C2	1.2°	0.0°
C5	C4	C3	H1	178.8°	180.0°
C4	C5	C6	H3	179.3°	180.0°
C7	C2	C3	C4	1.2°	0.3°
C7	C2	C3	BR1	179.7°	179.7°
C7	C2	C3	H1	178.8°	179.7°
C2	C7	C6	H3	179.3°	179.8°
C33	N32	C31	H17	63.7°	60.6°
C33	N32	C31	H18	176.9°	179.3°
N32	C33	H19	H20	118.6°	120.0°
N32	C33	C34	H21	74.8°	178.4°
N32	C33	C34	H22	165.7°	61.6°
C4	C3	C2	H1	180.0°	180.0°
C4	C3	C2	BR1	179.1°	180.0°
C2	C3	C4	H2	178.9°	180.0°
C3	C2	C7	H23	179.7°	180.0°
BR1	C2	C3	H1	0.9°	0.0°
BR1	C2	C7	H23	0.1°	0.2°
H1	C3	C4	H2	1.2°	0.0°
H3	C6	C7	H23	0.7°	0.3°
H4	C9	C10	H5	0.6°	0.0°
H8	C20	C21	H9	0.0°	0.2°
H8	C20	C19	H24	0.3°	0.1°
H9	C21	C22	H10	0.1°	0.1°
H11	C24	C25	H12	0.7°	0.0°
H13	C27	C28	H14	0.1°	0.1°
H15	C30	C31	H17	47.8°	178.4°
H15	C30	C31	H18	71.7°	58.4°
H16	C30	C31	H17	167.3°	58.4°
H16	C30	C31	H18	47.8°	61.6°
H17	C31	N32	H25	56.9°	63.2°
H18	C31	N32	H25	62.5°	56.9°
H19	C33	C34	H21	45.6°	61.7°
H19	C33	C34	H22	73.9°	58.4°
H19	C33	N32	H25	63.3°	56.9°
H20	C33	C34	H21	164.8°	58.4°
H20	C33	C34	H22	45.3°	178.5°
H20	C33	N32	H25	55.8°	63.2°

Release date:	2021-05-12
Definition date:	2019-10-25
Last modified:	2021-05-07
Release status:	REL
Processing site:	EBI
Derived from:	6T8X