MJM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C23	C22	doub	1.38Å	1.40Å	Aromatic
C23	C24	sing	1.38Å	1.40Å	Aromatic
C22	C21	sing	1.38Å	1.40Å	Aromatic
C24	C25	doub	1.38Å	1.40Å	Aromatic
C21	C20	doub	1.39Å	1.39Å	Aromatic
C25	C20	sing	1.39Å	1.39Å	Aromatic
C20	O19	sing	1.36Å	1.36Å
O19	C15	sing	1.36Å	1.37Å
C15	C16	doub	1.39Å	1.41Å	Aromatic
C15	C14	sing	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.40Å	Aromatic
C14	C13	doub	1.38Å	1.39Å	Aromatic
C17	C12	doub	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.40Å	1.39Å	Aromatic
C12	C8	sing	1.48Å	1.48Å
C8	C7	sing	1.46Å	1.49Å
C8	C9	doub	1.38Å	1.49Å
O18	C7	doub	1.21Å	1.25Å
C11	C9	sing	1.51Å	1.51Å
C7	C4	sing	1.50Å	1.48Å
C9	N10	sing	1.34Å	1.36Å
C4	C5	sing	1.51Å	1.50Å
C4	C3	sing	1.53Å	1.52Å
N10	C5	doub	1.29Å	1.36Å
C5	C6	sing	1.52Å	1.51Å
C3	C2	sing	1.53Å	1.53Å
C6	C1	sing	1.53Å	1.53Å
C2	C1	sing	1.53Å	1.53Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å
C17	H16	sing	1.08Å	1.08Å
C21	H17	sing	1.08Å	1.08Å
C22	H18	sing	1.08Å	1.08Å
C23	H19	sing	1.08Å	1.08Å
C24	H20	sing	1.08Å	1.08Å
C25	H21	sing	1.08Å	1.08Å
C4	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C22	C23	C24	119.8°	120.1°
C23	C22	C21	119.8°	120.1°
C23	C22	H18	120.1°	120.0°
C22	C23	H19	120.1°	119.9°
C23	C24	C25	120.6°	120.0°
C24	C23	H19	120.1°	120.0°
C23	C24	H20	119.7°	120.0°
C22	C21	C20	120.0°	119.9°
C22	C21	H17	120.0°	120.1°
C21	C22	H18	120.1°	119.9°
C24	C25	C20	119.2°	119.9°
C25	C24	H20	119.7°	120.0°
C24	C25	H21	120.4°	120.0°
C21	C20	C25	120.6°	119.9°
C21	C20	O19	119.0°	120.1°
C20	C21	H17	120.0°	120.0°
C25	C20	O19	120.4°	120.0°
C20	C25	H21	120.4°	120.0°
C20	O19	C15	120.9°	118.0°
O19	C15	C16	122.8°	119.9°
O19	C15	C14	117.2°	120.0°
C16	C15	C14	120.0°	120.1°
C15	C16	C17	119.4°	120.0°
C15	C16	H15	120.3°	119.9°
C15	C14	C13	120.0°	120.1°
C15	C14	H14	120.0°	119.9°
C16	C17	C12	120.4°	120.0°
C17	C16	H15	120.3°	120.0°
C16	C17	H16	119.8°	120.0°
C14	C13	C12	120.5°	119.9°
C14	C13	H13	119.7°	120.1°
C13	C14	H14	120.0°	119.9°
C17	C12	C13	119.7°	119.9°
C17	C12	C8	120.6°	120.1°
C12	C17	H16	119.8°	120.1°
C13	C12	C8	119.7°	120.0°
C12	C13	H13	119.7°	120.1°
C12	C8	C7	120.9°	120.5°
C12	C8	C9	120.6°	120.5°
C7	C8	C9	118.5°	119.0°
C8	C7	O18	121.1°	120.0°
C8	C7	C4	117.8°	120.1°
C8	C9	C11	121.4°	119.4°
C8	C9	N10	120.9°	121.1°
O18	C7	C4	121.1°	120.0°
C11	C9	N10	117.7°	119.4°
C9	C11	H10	109.5°	109.4°
C9	C11	H11	109.4°	109.5°
C9	C11	H12	109.5°	109.5°
C7	C4	C5	118.3°	111.4°
C7	C4	C3	119.5°	110.3°
C7	C4	H22	90.1°	108.3°
C9	N10	C5	123.9°	124.9°
C5	C4	C3	122.3°	108.9°
C4	C5	N10	120.7°	123.3°
C4	C5	C6	119.8°	117.5°
C5	C4	H22	90.1°	108.9°
C4	C3	C2	112.0°	109.1°
C4	C3	H5	108.8°	109.5°
C4	C3	H6	108.8°	109.6°
C3	C4	H22	90.1°	108.9°
N10	C5	C6	119.4°	119.2°
C5	C6	C1	108.8°	108.2°
C5	C6	H7	109.6°	109.7°
C5	C6	H8	109.6°	109.7°
C3	C2	C1	112.6°	110.0°
C3	C2	H3	108.7°	109.4°
C3	C2	H4	108.7°	109.3°
C2	C3	H5	108.8°	109.5°
C2	C3	H6	108.8°	109.5°
C6	C1	C2	109.0°	109.6°
C6	C1	H1	109.6°	109.5°
C6	C1	H2	109.6°	109.4°
C1	C6	H7	109.7°	109.8°
C1	C6	H8	109.7°	109.7°
C2	C1	H1	109.6°	109.4°
C2	C1	H2	109.6°	109.4°
C1	C2	H3	108.7°	109.4°
C1	C2	H4	108.7°	109.4°
H1	C1	H2	109.4°	109.5°
H3	C2	H4	109.5°	109.4°
H5	C3	H6	109.5°	109.5°
H7	C6	H8	109.4°	109.7°
H10	C11	H11	109.5°	109.5°
H10	C11	H12	109.4°	109.4°
H11	C11	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C22	C23	C24	H19	180.0°	179.9°
C23	C22	C21	H18	180.0°	179.9°
C22	C23	C24	C25	0.3°	0.3°
C23	C22	C21	C20	0.7°	0.0°
C23	C22	C21	H17	179.3°	180.0°
C22	C23	C24	H20	179.7°	179.9°
C24	C23	C22	C21	0.3°	0.0°
C23	C24	C25	H20	180.0°	179.8°
C23	C24	C25	C20	0.6°	0.5°
C24	C23	C22	H18	179.7°	180.0°
C23	C24	C25	H21	179.4°	180.0°
C22	C21	C20	H17	180.0°	180.0°
C22	C21	C20	C25	1.0°	0.2°
C22	C21	C20	O19	179.9°	180.0°
C21	C22	C23	H19	179.7°	179.9°
C24	C25	C20	C21	1.0°	0.5°
C24	C25	C20	H21	180.0°	179.5°
C24	C25	C20	O19	179.8°	179.7°
C25	C24	C23	H19	179.7°	179.8°
C21	C20	C25	O19	178.8°	179.7°
C21	C20	O19	C15	91.0°	173.9°
C20	C21	C22	H18	179.3°	180.0°
C21	C20	C25	H21	179.0°	180.0°
C25	C20	O19	C15	87.8°	5.9°
C25	C20	C21	H17	178.9°	179.8°
C20	C25	C24	H20	179.4°	179.7°
C20	O19	C15	C16	38.7°	112.5°
C20	O19	C15	C14	141.7°	67.7°
O19	C20	C21	H17	0.1°	0.0°
O19	C20	C25	H21	0.2°	0.3°
O19	C15	C16	C14	179.6°	179.8°
O19	C15	C16	C17	179.5°	179.9°
O19	C15	C14	C13	179.7°	179.7°
O19	C15	C14	H14	0.3°	0.3°
O19	C15	C16	H15	0.5°	0.2°
C15	C16	C17	H15	180.0°	179.9°
C16	C15	C14	C13	0.1°	0.0°
C15	C16	C17	C12	0.4°	0.4°
C16	C15	C14	H14	179.9°	180.0°
C15	C16	C17	H16	179.6°	180.0°
C14	C15	C16	C17	0.1°	0.2°
C15	C14	C13	H14	180.0°	180.0°
C15	C14	C13	C12	0.1°	0.0°
C15	C14	C13	H13	179.9°	179.9°
C14	C15	C16	H15	179.9°	180.0°
C16	C17	C12	H16	180.0°	179.6°
C16	C17	C12	C13	0.6°	0.4°
C16	C17	C12	C8	180.0°	179.8°
C14	C13	C12	C17	0.4°	0.2°
C14	C13	C12	H13	180.0°	179.9°
C14	C13	C12	C8	179.9°	180.0°
C17	C12	C13	C8	179.5°	179.8°
C17	C12	C8	C7	56.7°	64.8°
C17	C12	C8	C9	123.7°	115.2°
C17	C12	C13	H13	179.6°	179.8°
C12	C17	C16	H15	179.6°	179.7°
C13	C12	C8	C7	123.9°	115.0°
C13	C12	C8	C9	55.7°	65.0°
C12	C13	C14	H14	179.9°	180.0°
C13	C12	C17	H16	179.4°	180.0°
C12	C8	C7	C9	179.6°	180.0°
C12	C8	C7	O18	0.5°	1.9°
C12	C8	C9	C11	0.4°	1.1°
C12	C8	C7	C4	179.7°	178.0°
C12	C8	C9	N10	179.7°	178.9°
C8	C12	C13	H13	0.2°	0.0°
C8	C12	C17	H16	0.0°	0.2°
C8	C7	O18	C4	179.8°	180.0°
C7	C8	C9	C11	180.0°	178.9°
C7	C8	C9	N10	0.1°	1.1°
C8	C7	C4	C5	0.3°	4.2°
C8	C7	C4	C3	179.4°	125.3°
C8	C7	C4	H22	90.4°	115.6°
C9	C8	C7	O18	179.9°	178.1°
C8	C9	C11	N10	179.9°	180.0°
C9	C8	C7	C4	0.1°	1.9°
C8	C9	N10	C5	0.3°	1.5°
C8	C9	C11	H10	179.9°	90.0°
C8	C9	C11	H11	59.8°	150.0°
C8	C9	C11	H12	60.1°	30.0°
O18	C7	C4	C5	180.0°	175.8°
O18	C7	C4	C3	0.3°	54.7°
O18	C7	C4	H22	89.8°	64.4°
C11	C9	N10	C5	179.9°	178.6°
C9	C11	H10	H11	120.0°	120.0°
C9	C11	H10	H12	120.0°	120.0°
C9	C11	H11	H12	120.0°	120.0°
C7	C4	C5	C3	179.7°	121.9°
C7	C4	C5	H22	90.2°	119.4°
C7	C4	C3	H22	90.1°	118.7°
C7	C4	C5	N10	0.4°	4.1°
C7	C4	C5	C6	179.4°	174.8°
C7	C4	C3	C2	176.0°	177.7°
C7	C4	C3	H5	55.6°	57.9°
C7	C4	C3	H6	63.7°	62.3°
C9	N10	C5	C4	0.4°	1.4°
C9	N10	C5	C6	179.4°	177.5°
N10	C9	C11	H10	0.0°	90.1°
N10	C9	C11	H11	120.0°	30.0°
N10	C9	C11	H12	120.0°	150.0°
C5	C4	C3	H22	90.2°	118.7°
C4	C5	N10	C6	178.9°	178.9°
C5	C4	C3	C2	4.3°	55.1°
C4	C5	C6	C1	27.4°	52.6°
C5	C4	C3	H5	124.7°	64.7°
C5	C4	C3	H6	116.0°	175.1°
C4	C5	C6	H7	147.3°	67.1°
C4	C5	C6	H8	92.6°	172.3°
C3	C4	C5	N10	179.3°	126.0°
C3	C4	C5	C6	0.3°	52.9°
C4	C3	C2	H5	120.3°	119.9°
C4	C3	C2	H6	120.3°	120.0°
C4	C3	C2	C1	37.6°	62.7°
C4	C3	C2	H3	82.9°	177.1°
C4	C3	C2	H4	158.0°	57.4°
C4	C3	H5	H6	118.9°	120.2°
N10	C5	C6	C1	151.6°	126.3°
N10	C5	C6	H7	31.7°	113.9°
N10	C5	C6	H8	88.5°	6.7°
N10	C5	C4	H22	90.6°	115.3°
C5	C6	C1	H7	119.9°	119.7°
C5	C6	C1	H8	119.9°	119.7°
C5	C6	C1	C2	59.8°	55.1°
C5	C6	C1	H1	60.1°	175.1°
C5	C6	C1	H2	179.7°	64.9°
C5	C6	H7	H8	120.3°	120.6°
C6	C5	C4	H22	90.5°	65.8°
C3	C2	C1	C6	68.1°	63.1°
C3	C2	C1	H3	120.5°	120.1°
C3	C2	C1	H4	120.5°	120.1°
C3	C2	C1	H1	51.9°	176.8°
C3	C2	C1	H2	172.0°	56.9°
C3	C2	H3	H4	118.6°	119.7°
C2	C3	H5	H6	118.9°	120.2°
C2	C3	C4	H22	85.8°	63.5°
C6	C1	C2	H1	119.9°	120.0°
C6	C1	C2	H2	119.9°	120.0°
C6	C1	H1	H2	120.2°	120.0°
C6	C1	C2	H3	52.4°	176.7°
C6	C1	C2	H4	171.5°	57.0°
C1	C6	H7	H8	120.3°	120.6°
C2	C1	H1	H2	120.2°	119.9°
C1	C2	H3	H4	118.6°	119.8°
C1	C2	C3	H5	157.9°	57.1°
C1	C2	C3	H6	82.8°	177.3°
C2	C1	C6	H7	179.7°	64.5°
C2	C1	C6	H8	60.1°	174.8°
H1	C1	C2	H3	172.4°	56.7°
H1	C1	C2	H4	68.6°	63.1°
H1	C1	C6	H7	59.8°	55.5°
H1	C1	C6	H8	180.0°	65.2°
H2	C1	C2	H3	67.5°	63.3°
H2	C1	C2	H4	51.6°	177.0°
H2	C1	C6	H7	60.4°	175.5°
H2	C1	C6	H8	59.8°	54.8°
H3	C2	C3	H5	37.4°	63.0°
H3	C2	C3	H6	156.8°	57.1°
H4	C2	C3	H5	81.6°	177.3°
H4	C2	C3	H6	37.7°	62.6°
H5	C3	C4	H22	34.5°	176.6°
H6	C3	C4	H22	153.8°	56.4°
H10	C11	H11	H12	120.0°	120.0°
H13	C13	C14	H14	0.1°	0.1°
H15	C16	C17	H16	0.4°	0.1°
H17	C21	C22	H18	0.7°	0.0°
H18	C22	C23	H19	0.3°	0.0°
H19	C23	C24	H20	0.3°	0.0°
H20	C24	C25	H21	0.6°	0.2°

Release date:	2017-06-14
Definition date:	2016-01-14
Last modified:	2017-07-24
Release status:	REL
Processing site:	EBI
Derived from:	5NMI