3MX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O11	C7	sing	1.36Å	1.40Å
O12	C1	doub	1.21Å	1.21Å
C8	C7	doub	1.38Å	1.39Å	Aromatic
C8	C3	sing	1.40Å	1.39Å	Aromatic
C14	C15	sing	1.53Å	1.53Å
C14	C13	sing	1.53Å	1.52Å
C7	C6	sing	1.39Å	1.41Å	Aromatic
C1	C13	sing	1.51Å	1.51Å
C1	C3	sing	1.47Å	1.47Å
C15	C16	sing	1.53Å	1.50Å
C16	C17	sing	1.53Å	1.50Å
C21	C20	sing	1.53Å	1.51Å
C3	C4	doub	1.40Å	1.37Å	Aromatic
C20	C19	sing	1.53Å	1.52Å
C6	O10	sing	1.36Å	1.34Å
C6	C5	doub	1.39Å	1.40Å	Aromatic
C17	C18	sing	1.53Å	1.51Å
C4	C5	sing	1.38Å	1.38Å	Aromatic
C19	C18	sing	1.53Å	1.52Å
C5	O9	sing	1.36Å	1.38Å
C4	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.08Å	1.08Å
O9	H3	sing	0.97Å	0.95Å
O10	H4	sing	0.97Å	0.95Å
O11	H5	sing	0.97Å	0.95Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C14	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.09Å	1.10Å
C17	H14	sing	1.09Å	1.10Å
C17	H15	sing	1.09Å	1.10Å
C18	H16	sing	1.09Å	1.10Å
C19	H17	sing	1.09Å	1.10Å
C20	H18	sing	1.09Å	1.10Å
C20	H19	sing	1.09Å	1.10Å
C21	H20	sing	1.09Å	1.10Å
C21	H21	sing	1.09Å	1.10Å
C21	H22	sing	1.09Å	1.10Å
C18	H23	sing	1.09Å	1.10Å
C19	H24	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O11	C7	C8	119.8°	119.9°
O11	C7	C6	124.8°	120.0°
C7	O11	H5	109.5°	114.0°
O12	C1	C13	123.4°	120.0°
O12	C1	C3	117.0°	120.0°
C7	C8	C3	120.9°	119.9°
C8	C7	C6	115.4°	120.1°
C7	C8	H2	119.5°	120.0°
C8	C3	C1	118.0°	120.1°
C8	C3	C4	122.9°	119.8°
C3	C8	H2	119.5°	120.0°
C15	C14	C13	110.8°	109.5°
C14	C15	C16	109.2°	109.5°
C15	C14	H8	109.2°	109.5°
C15	C14	H9	109.2°	109.5°
C14	C15	H10	109.5°	109.5°
C14	C15	H11	109.5°	109.5°
C14	C13	C1	110.6°	109.5°
C14	C13	H6	109.2°	109.5°
C14	C13	H7	109.2°	109.5°
C13	C14	H8	109.1°	109.5°
C13	C14	H9	109.1°	109.5°
C7	C6	O10	118.9°	119.9°
C7	C6	C5	123.4°	120.2°
C13	C1	C3	119.6°	120.0°
C1	C13	H6	109.2°	109.4°
C1	C13	H7	109.2°	109.4°
C1	C3	C4	119.1°	120.1°
C15	C16	C17	114.6°	109.5°
C16	C15	H10	109.5°	109.5°
C16	C15	H11	109.5°	109.5°
C15	C16	H12	108.2°	109.5°
C15	C16	H13	108.2°	109.5°
C16	C17	C18	108.5°	109.5°
C17	C16	H12	108.2°	109.5°
C17	C16	H13	108.2°	109.5°
C16	C17	H14	109.7°	109.5°
C16	C17	H15	109.7°	109.4°
C21	C20	C19	108.9°	109.5°
C21	C20	H18	109.6°	109.5°
C21	C20	H19	109.6°	109.5°
C20	C21	H20	109.5°	109.5°
C20	C21	H21	109.5°	109.5°
C20	C21	H22	109.5°	109.5°
C3	C4	C5	118.0°	119.9°
C3	C4	H1	121.0°	120.0°
C20	C19	C18	117.5°	109.5°
C20	C19	H17	107.4°	109.5°
C19	C20	H18	109.6°	109.5°
C19	C20	H19	109.6°	109.5°
C20	C19	H24	107.4°	109.5°
O10	C6	C5	117.7°	119.9°
C6	O10	H4	109.5°	114.0°
C6	C5	C4	119.3°	120.1°
C6	C5	O9	123.1°	120.0°
C17	C18	C19	115.2°	109.5°
C18	C17	H14	109.7°	109.5°
C18	C17	H15	109.7°	109.5°
C17	C18	H16	108.0°	109.5°
C17	C18	H23	108.0°	109.5°
C4	C5	O9	117.6°	120.0°
C5	C4	H1	121.0°	120.1°
C19	C18	H16	108.0°	109.5°
C18	C19	H17	107.4°	109.5°
C19	C18	H23	108.0°	109.5°
C18	C19	H24	107.4°	109.5°
C5	O9	H3	109.5°	114.0°
H6	C13	H7	109.5°	109.5°
H8	C14	H9	109.5°	109.4°
H10	C15	H11	109.4°	109.5°
H12	C16	H13	109.5°	109.5°
H14	C17	H15	109.5°	109.5°
H16	C18	H23	109.5°	109.5°
H17	C19	H24	109.5°	109.5°
H18	C20	H19	109.4°	109.5°
H20	C21	H21	109.5°	109.5°
H20	C21	H22	109.4°	109.5°
H21	C21	H22	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O11	C7	C8	C6	179.1°	179.8°
O11	C7	C8	C3	179.5°	179.7°
O11	C7	C6	O10	1.9°	0.1°
O11	C7	C6	C5	179.1°	179.9°
O11	C7	C8	H2	0.5°	0.2°
O12	C1	C3	C8	58.0°	180.0°
O12	C1	C13	C14	0.4°	0.3°
O12	C1	C13	C3	179.9°	179.8°
O12	C1	C3	C4	120.8°	0.2°
O12	C1	C13	H6	120.5°	119.8°
O12	C1	C13	H7	119.8°	120.3°
C7	C8	C3	H2	180.0°	179.4°
C7	C8	C3	C1	179.6°	179.7°
C7	C8	C3	C4	0.8°	0.5°
C8	C7	C6	O10	179.1°	179.7°
C8	C7	C6	C5	0.0°	0.2°
C8	C7	O11	H5	180.0°	89.8°
C3	C8	C7	C6	0.4°	0.5°
C8	C3	C1	C13	121.8°	0.3°
C8	C3	C1	C4	178.9°	179.7°
C8	C3	C4	C5	0.7°	0.2°
C8	C3	C4	H1	179.3°	179.8°
C15	C14	C13	H8	120.2°	120.1°
C15	C14	C13	H9	120.2°	120.0°
C15	C14	C13	C1	46.2°	180.0°
C14	C15	C16	H10	120.0°	120.0°
C14	C15	C16	H11	120.0°	120.0°
C14	C15	C16	C17	141.4°	180.0°
C15	C14	C13	H6	166.4°	60.0°
C15	C14	C13	H7	74.0°	60.0°
C15	C14	H8	H9	119.4°	120.0°
C14	C15	H10	H11	120.1°	120.0°
C14	C15	C16	H12	20.7°	60.0°
C14	C15	C16	H13	97.9°	60.0°
C14	C13	C1	H6	120.2°	120.0°
C14	C13	C1	H7	120.2°	120.0°
C14	C13	C1	C3	179.5°	180.0°
C13	C14	C15	C16	153.8°	180.0°
C14	C13	H6	H7	119.4°	120.1°
C13	C14	H8	H9	119.4°	120.0°
C13	C14	C15	H10	86.2°	60.0°
C13	C14	C15	H11	33.8°	60.0°
C7	C6	O10	C5	179.1°	180.0°
C7	C6	C5	C4	0.0°	0.0°
C7	C6	C5	O9	179.5°	180.0°
C6	C7	C8	H2	179.7°	180.0°
C7	C6	O10	H4	180.0°	90.0°
C6	C7	O11	H5	0.9°	90.1°
C13	C1	C3	C4	59.3°	180.0°
C1	C13	H6	H7	119.5°	119.9°
C1	C13	C14	H8	74.0°	60.0°
C1	C13	C14	H9	166.4°	60.0°
C1	C3	C4	C5	179.5°	180.0°
C1	C3	C4	H1	0.5°	0.0°
C1	C3	C8	H2	0.4°	0.3°
C3	C1	C13	H6	59.4°	60.0°
C3	C1	C13	H7	60.3°	60.0°
C15	C16	C17	H12	120.8°	120.0°
C15	C16	C17	H13	120.7°	120.0°
C15	C16	C17	C18	113.9°	180.0°
C16	C15	C14	H8	86.0°	60.0°
C16	C15	C14	H9	33.6°	60.0°
C16	C15	H10	H11	120.1°	120.0°
C15	C16	H12	H13	117.7°	120.0°
C15	C16	C17	H14	126.3°	60.0°
C15	C16	C17	H15	6.0°	60.0°
C16	C17	C18	H14	119.8°	120.0°
C16	C17	C18	H15	119.8°	119.9°
C16	C17	C18	C19	81.1°	180.0°
C17	C16	C15	H10	98.6°	60.0°
C17	C16	C15	H11	21.4°	60.0°
C17	C16	H12	H13	117.7°	120.0°
C16	C17	H14	H15	120.4°	119.9°
C16	C17	C18	H16	158.0°	60.0°
C16	C17	C18	H23	39.7°	60.0°
C21	C20	C19	H18	119.9°	120.0°
C21	C20	C19	H19	119.9°	120.0°
C21	C20	C19	C18	170.9°	180.0°
C21	C20	C19	H17	49.7°	60.0°
C21	C20	H18	H19	120.3°	120.0°
C20	C21	H20	H21	120.0°	120.0°
C20	C21	H20	H22	120.0°	120.0°
C20	C21	H21	H22	120.0°	120.0°
C21	C20	C19	H24	68.0°	60.0°
C3	C4	C5	C6	0.3°	0.0°
C3	C4	C5	H1	180.0°	180.0°
C3	C4	C5	O9	179.2°	180.0°
C4	C3	C8	H2	179.3°	180.0°
C20	C19	C18	C17	7.4°	180.0°
C20	C19	C18	H17	121.2°	120.0°
C20	C19	C18	H24	121.2°	120.0°
C20	C19	C18	H16	128.2°	60.0°
C20	C19	H17	H24	116.4°	120.0°
C19	C20	H18	H19	120.3°	120.0°
C19	C20	C21	H20	180.0°	60.0°
C19	C20	C21	H21	60.0°	60.0°
C19	C20	C21	H22	60.0°	180.0°
C20	C19	C18	H23	113.5°	60.0°
O10	C6	C5	C4	179.0°	180.0°
O10	C6	C5	O9	0.4°	0.1°
C6	C5	C4	O9	179.5°	179.9°
C6	C5	C4	H1	179.7°	179.9°
C6	C5	O9	H3	180.0°	90.1°
C5	C6	O10	H4	0.9°	89.9°
C17	C18	C19	H16	120.8°	120.0°
C17	C18	C19	H23	120.8°	120.0°
C18	C17	C16	H12	6.9°	60.0°
C18	C17	C16	H13	125.4°	60.0°
C18	C17	H14	H15	120.5°	120.1°
C17	C18	H16	H23	117.4°	120.0°
C17	C18	C19	H17	128.5°	60.0°
C17	C18	C19	H24	113.8°	60.0°
C4	C5	O9	H3	0.5°	90.0°
C19	C18	C17	H14	38.7°	60.0°
C19	C18	C17	H15	159.0°	60.0°
C19	C18	H16	H23	117.4°	120.0°
C18	C19	H17	H24	116.3°	120.0°
C18	C19	C20	H18	69.2°	60.0°
C18	C19	C20	H19	51.0°	60.0°
O9	C5	C4	H1	0.8°	0.0°
H6	C13	C14	H8	46.2°	179.9°
H6	C13	C14	H9	73.4°	60.0°
H7	C13	C14	H8	165.8°	60.0°
H7	C13	C14	H9	46.2°	180.0°
H8	C14	C15	H10	34.0°	180.0°
H8	C14	C15	H11	154.0°	60.0°
H9	C14	C15	H10	153.6°	60.0°
H9	C14	C15	H11	86.4°	180.0°
H10	C15	C16	H12	140.7°	180.0°
H10	C15	C16	H13	22.1°	60.0°
H11	C15	C16	H12	99.3°	60.0°
H11	C15	C16	H13	142.2°	180.0°
H12	C16	C17	H14	112.9°	NaN°
H12	C16	C17	H15	126.7°	60.0°
H13	C16	C17	H14	5.6°	60.0°
H13	C16	C17	H15	114.7°	180.0°
H14	C17	C18	H16	82.1°	180.0°
H14	C17	C18	H23	159.5°	60.0°
H15	C17	C18	H16	38.2°	60.0°
H15	C17	C18	H23	80.1°	179.9°
H16	C18	C19	H17	110.6°	180.0°
H16	C18	C19	H24	7.0°	60.0°
H17	C19	C20	H18	169.6°	NaN°
H17	C19	C20	H19	70.2°	60.0°
H17	C19	C18	H23	7.7°	60.0°
H18	C20	C21	H20	60.1°	NaN°
H18	C20	C21	H21	59.9°	60.0°
H18	C20	C21	H22	179.9°	60.0°
H18	C20	C19	H24	51.9°	60.0°
H19	C20	C21	H20	60.0°	60.0°
H19	C20	C21	H21	179.9°	180.0°
H19	C20	C21	H22	59.9°	60.1°
H19	C20	C19	H24	172.1°	180.0°
H20	C21	H21	H22	119.9°	120.0°
H23	C18	C19	H24	125.4°	180.0°

Release date:	2015-09-09
Definition date:	2014-09-25
Last modified:	2015-09-04
Release status:	REL
Processing site:	RCSB
Derived from:	4WHF