ML4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	O3	sing	1.34Å	1.25Å
O3	HO3	sing	0.97Å	0.95Å
O1	C2	doub	1.21Å	1.25Å
C2	C4	sing	1.51Å	1.50Å
C6	C4	sing	1.53Å	1.52Å
C4	N5	sing	1.47Å	1.46Å
C4	H4	sing	1.09Å	1.10Å
N5	HN5	sing	1.01Å	1.00Å
N5	HN5A	sing	1.01Å	1.00Å
C6	C7	sing	1.51Å	1.51Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C12	C7	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.40Å	Aromatic
C12	C11	sing	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C11	C10	doub	1.39Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C10	C13	sing	1.48Å	1.49Å	Aromatic
C10	C9	sing	1.39Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
N18	C13	doub	1.33Å	1.36Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
N18	C17	sing	1.32Å	1.34Å	Aromatic
C17	C16	doub	1.39Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C16	N19	sing	1.39Å	1.35Å
C16	N15	sing	1.33Å	1.35Å	Aromatic
C14	N15	doub	1.32Å	1.34Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
N19	C20	sing	1.47Å	1.46Å
N19	HN19	sing	0.97Å	1.00Å
C20	C21	sing	1.51Å	1.52Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C22	C21	doub	1.38Å	1.39Å	Aromatic
C21	C26	sing	1.39Å	1.50Å	Aromatic
C26	C25	doub	1.39Å	1.40Å	Aromatic
C26	C27	sing	1.48Å	1.49Å	Aromatic
C24	C25	sing	1.38Å	1.39Å	Aromatic
C25	H25	sing	1.08Å	1.08Å
C23	C24	doub	1.38Å	1.40Å	Aromatic
C24	H24	sing	1.08Å	1.08Å
C22	C23	sing	1.38Å	1.39Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C32	C27	doub	1.39Å	1.39Å	Aromatic
C27	C28	sing	1.39Å	1.49Å	Aromatic
C32	C31	sing	1.38Å	1.40Å	Aromatic
C32	H32	sing	1.08Å	1.08Å
C31	C30	doub	1.38Å	1.39Å	Aromatic
C31	H31	sing	1.08Å	1.08Å
C30	C29	sing	1.38Å	1.40Å	Aromatic
C30	H30	sing	1.08Å	1.08Å
C28	C29	doub	1.38Å	1.39Å	Aromatic
C29	H29	sing	1.08Å	1.08Å
C28	C33	sing	1.51Å	1.51Å
C33	H33	sing	1.09Å	1.10Å
C33	H33A	sing	1.09Å	1.10Å
C33	H33B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	O3	HO3	109.5°	117.0°
O3	C2	O1	122.1°	120.0°
O3	C2	C4	119.0°	120.0°
O1	C2	C4	118.8°	120.0°
C2	C4	C6	108.8°	109.5°
C2	C4	N5	110.0°	109.4°
C2	C4	H4	110.0°	109.4°
C6	C4	N5	110.8°	109.5°
C6	C4	H4	109.2°	109.5°
C4	C6	C7	112.5°	109.5°
C4	C6	H6	108.5°	109.5°
C4	C6	H6A	107.8°	109.5°
N5	C4	H4	108.0°	109.5°
C4	N5	HN5	109.5°	111.0°
C4	N5	HN5A	109.4°	111.0°
HN5	N5	HN5A	109.4°	111.0°
C7	C6	H6	108.5°	109.5°
C7	C6	H6A	107.8°	109.4°
C6	C7	C12	120.6°	119.9°
C6	C7	C8	119.7°	119.9°
H6	C6	H6A	111.9°	109.4°
C12	C7	C8	119.8°	120.2°
C7	C12	C11	119.9°	120.1°
C7	C12	H12	120.0°	119.9°
C7	C8	C9	120.3°	120.2°
C7	C8	H8	119.9°	120.0°
C11	C12	H12	120.1°	119.9°
C12	C11	C10	120.3°	119.9°
C12	C11	H11	119.9°	120.1°
C10	C11	H11	119.8°	120.0°
C11	C10	C13	120.2°	120.1°
C11	C10	C9	119.6°	119.7°
C13	C10	C9	120.2°	120.1°
C10	C13	N18	121.0°	120.0°
C10	C13	C14	120.1°	120.1°
C10	C9	C8	120.0°	119.8°
C10	C9	H9	119.9°	120.0°
C8	C9	H9	120.0°	120.1°
C9	C8	H8	119.8°	119.9°
N18	C13	C14	118.9°	119.9°
C13	N18	C17	121.5°	120.0°
C13	C14	N15	119.5°	120.0°
C13	C14	H14	120.3°	120.0°
N18	C17	C16	119.4°	120.0°
N18	C17	H17	120.3°	120.0°
C16	C17	H17	120.3°	119.9°
C17	C16	N19	120.7°	120.0°
C17	C16	N15	119.2°	120.0°
N19	C16	N15	120.1°	120.0°
C16	N19	C20	120.1°	120.0°
C16	N19	HN19	106.1°	120.0°
C16	N15	C14	121.4°	120.0°
N15	C14	H14	120.2°	120.0°
C20	N19	HN19	106.1°	120.0°
N19	C20	C21	111.2°	109.4°
N19	C20	H20	108.9°	109.5°
N19	C20	H20A	108.5°	109.4°
C21	C20	H20	108.9°	109.5°
C21	C20	H20A	108.5°	109.4°
C20	C21	C22	120.4°	120.1°
C20	C21	C26	121.2°	120.0°
H20	C20	H20A	110.9°	109.5°
C22	C21	C26	118.4°	119.8°
C21	C22	C23	120.3°	120.1°
C21	C22	H22	119.9°	119.9°
C21	C26	C25	119.1°	119.8°
C21	C26	C27	121.1°	120.1°
C25	C26	C27	119.8°	120.1°
C26	C25	C24	119.8°	119.9°
C26	C25	H25	120.1°	120.1°
C26	C27	C32	119.7°	120.1°
C26	C27	C28	121.0°	120.1°
C24	C25	H25	120.1°	120.0°
C25	C24	C23	121.2°	120.1°
C25	C24	H24	119.4°	120.0°
C23	C24	H24	119.4°	119.9°
C24	C23	C22	121.2°	120.3°
C24	C23	H23	119.4°	119.9°
C22	C23	H23	119.4°	119.9°
C23	C22	H22	119.8°	120.0°
C32	C27	C28	119.2°	119.8°
C27	C32	C31	120.1°	119.9°
C27	C32	H32	120.0°	120.1°
C27	C28	C29	118.3°	119.9°
C27	C28	C33	121.7°	120.1°
C31	C32	H32	119.9°	120.0°
C32	C31	C30	120.8°	120.1°
C32	C31	H31	119.6°	120.0°
C30	C31	H31	119.5°	119.9°
C31	C30	C29	121.2°	120.2°
C31	C30	H30	119.4°	119.9°
C29	C30	H30	119.4°	119.9°
C30	C29	C28	120.3°	120.1°
C30	C29	H29	119.9°	120.0°
C28	C29	H29	119.9°	119.9°
C29	C28	C33	120.0°	120.1°
C28	C33	H33	109.5°	109.5°
C28	C33	H33A	109.5°	109.4°
C28	C33	H33B	109.5°	109.4°
H33	C33	H33A	109.5°	109.5°
H33	C33	H33B	109.4°	109.5°
H33A	C33	H33B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C2	O1	C4	180.0°	180.0°
O3	C2	C4	C6	106.6°	80.0°
O3	C2	C4	N5	14.9°	160.0°
O3	C2	C4	H4	133.8°	40.1°
HO3	O3	C2	O1	0.0°	0.0°
HO3	O3	C2	C4	179.9°	180.0°
O1	C2	C4	C6	73.4°	100.0°
O1	C2	C4	N5	165.1°	20.0°
O1	C2	C4	H4	46.2°	140.0°
C2	C4	C6	N5	121.0°	120.0°
C2	C4	C6	H4	120.1°	120.0°
C2	C4	N5	H4	120.1°	119.9°
C2	C4	N5	HN5	131.8°	60.0°
C2	C4	N5	HN5A	11.9°	176.0°
C2	C4	C6	C7	172.5°	175.0°
C2	C4	C6	H6	67.5°	65.0°
C2	C4	C6	H6A	53.8°	55.0°
C6	C4	N5	H4	119.5°	120.1°
C6	C4	N5	HN5	107.8°	60.0°
C6	C4	N5	HN5A	132.2°	64.0°
C4	C6	C7	H6	120.0°	120.1°
C4	C6	C7	H6A	118.7°	120.0°
C4	C6	H6	H6A	118.8°	120.0°
C4	C6	C7	C12	75.0°	89.7°
C4	C6	C7	C8	104.8°	90.0°
C4	N5	HN5	HN5A	120.0°	124.0°
N5	C4	C6	C7	66.5°	65.0°
N5	C4	C6	H6	53.5°	55.0°
N5	C4	C6	H6A	174.9°	175.0°
H4	C4	N5	HN5	11.7°	180.0°
H4	C4	N5	HN5A	108.2°	56.1°
H4	C4	C6	C7	52.4°	55.0°
H4	C4	C6	H6	172.4°	175.1°
H4	C4	C6	H6A	66.3°	64.9°
C7	C6	H6	H6A	118.7°	119.9°
C6	C7	C12	C8	179.9°	179.7°
C6	C7	C12	C11	179.8°	180.0°
C6	C7	C12	H12	0.2°	0.0°
C6	C7	C8	C9	179.7°	179.8°
C6	C7	C8	H8	0.3°	0.1°
H6	C6	C7	C12	165.0°	150.2°
H6	C6	C7	C8	15.2°	30.1°
H6A	C6	C7	C12	43.7°	30.3°
H6A	C6	C7	C8	136.5°	150.0°
C7	C12	C11	H12	180.0°	180.0°
C7	C12	C11	C10	0.4°	0.0°
C7	C12	C11	H11	179.6°	180.0°
C12	C7	C8	C9	0.5°	0.5°
C12	C7	C8	H8	179.5°	179.8°
C8	C7	C12	C11	0.3°	0.3°
C8	C7	C12	H12	179.7°	179.7°
C7	C8	C9	C10	0.1°	0.5°
C7	C8	C9	H8	180.0°	179.7°
C7	C8	C9	H9	180.0°	179.7°
C12	C11	C10	H11	180.0°	179.9°
C12	C11	C10	C13	179.7°	180.0°
C12	C11	C10	C9	1.0°	0.0°
H12	C12	C11	C10	179.6°	179.9°
H12	C12	C11	H11	0.4°	0.0°
C11	C10	C13	C9	178.7°	179.9°
C11	C10	C9	C8	0.8°	0.2°
C11	C10	C9	H9	179.2°	180.0°
C11	C10	C13	N18	2.0°	0.4°
C11	C10	C13	C14	177.5°	180.0°
H11	C11	C10	C13	0.3°	0.1°
H11	C11	C10	C9	179.0°	180.0°
C13	C10	C9	C8	179.5°	179.8°
C13	C10	C9	H9	0.5°	0.0°
C10	C13	N18	C14	179.5°	179.7°
C10	C13	N18	C17	179.9°	180.0°
C10	C13	C14	N15	179.7°	179.8°
C10	C13	C14	H14	0.3°	0.0°
C10	C9	C8	H9	180.0°	179.8°
C10	C9	C8	H8	179.9°	179.8°
C9	C10	C13	N18	179.3°	179.7°
C9	C10	C13	C14	1.2°	0.0°
H9	C9	C8	H8	0.0°	0.0°
C13	N18	C17	C16	0.3°	0.1°
C13	N18	C17	H17	179.7°	180.0°
N18	C13	C14	N15	0.3°	0.5°
N18	C13	C14	H14	179.7°	179.7°
C14	C13	N18	C17	0.4°	0.3°
C13	C14	N15	C16	0.0°	0.5°
C13	C14	N15	H14	180.0°	179.8°
N18	C17	C16	H17	180.0°	180.0°
N18	C17	C16	N19	179.6°	180.0°
N18	C17	C16	N15	0.1°	0.0°
C17	C16	N19	N15	179.6°	180.0°
C17	C16	N15	C14	0.0°	0.3°
C17	C16	N19	C20	152.7°	0.1°
C17	C16	N19	HN19	87.3°	180.0°
H17	C17	C16	N19	0.5°	0.0°
H17	C17	C16	N15	179.9°	180.0°
N19	C16	N15	C14	179.7°	179.7°
C16	N19	C20	HN19	120.0°	179.9°
C16	N19	C20	C21	161.9°	180.0°
C16	N19	C20	H20	41.9°	59.9°
C16	N19	C20	H20A	78.8°	60.1°
C16	N15	C14	H14	180.0°	179.7°
N15	C16	N19	C20	26.9°	179.9°
N15	C16	N19	HN19	93.1°	0.0°
N19	C20	C21	H20	120.0°	120.1°
N19	C20	C21	H20A	119.2°	119.9°
N19	C20	H20	H20A	119.3°	120.0°
N19	C20	C21	C22	65.2°	104.8°
N19	C20	C21	C26	115.1°	75.6°
HN19	N19	C20	C21	78.1°	0.1°
HN19	N19	C20	H20	162.0°	120.0°
HN19	N19	C20	H20A	41.2°	120.0°
C21	C20	H20	H20A	119.3°	120.0°
C20	C21	C22	C26	179.7°	179.7°
C20	C21	C26	C25	179.8°	180.0°
C20	C21	C26	C27	0.0°	0.1°
C20	C21	C22	C23	179.9°	179.7°
C20	C21	C22	H22	0.1°	0.0°
H20	C20	C21	C22	54.8°	135.2°
H20	C20	C21	C26	124.9°	44.5°
H20A	C20	C21	C22	175.6°	15.2°
H20A	C20	C21	C26	4.2°	164.5°
C22	C21	C26	C25	0.1°	0.3°
C22	C21	C26	C27	179.8°	179.7°
C21	C22	C23	C24	0.4°	0.6°
C21	C22	C23	H22	180.0°	179.7°
C21	C22	C23	H23	179.6°	179.6°
C21	C26	C25	C27	179.8°	179.9°
C21	C26	C25	C24	0.2°	0.0°
C21	C26	C25	H25	179.8°	180.0°
C26	C21	C22	C23	0.2°	0.6°
C26	C21	C22	H22	179.9°	179.7°
C21	C26	C27	C32	85.5°	110.4°
C21	C26	C27	C28	94.5°	69.3°
C26	C25	C24	H25	180.0°	180.0°
C26	C25	C24	C23	0.4°	0.0°
C26	C25	C24	H24	179.6°	180.0°
C25	C26	C27	C32	94.6°	69.6°
C25	C26	C27	C28	85.4°	110.8°
C27	C26	C25	C24	179.7°	180.0°
C27	C26	C25	H25	0.4°	0.0°
C26	C27	C32	C28	180.0°	179.7°
C26	C27	C32	C31	180.0°	180.0°
C26	C27	C32	H32	0.0°	0.1°
C26	C27	C28	C29	180.0°	179.7°
C26	C27	C28	C33	0.0°	0.1°
C25	C24	C23	H24	180.0°	180.0°
C25	C24	C23	C22	0.5°	0.3°
C25	C24	C23	H23	179.5°	179.9°
H25	C25	C24	C23	179.6°	180.0°
H25	C25	C24	H24	0.5°	0.0°
C24	C23	C22	H23	180.0°	179.8°
C24	C23	C22	H22	179.6°	179.7°
H24	C24	C23	C22	179.5°	179.7°
H24	C24	C23	H23	0.5°	0.1°
H23	C23	C22	H22	0.4°	0.1°
C27	C32	C31	H32	180.0°	179.9°
C27	C32	C31	C30	0.0°	0.0°
C27	C32	C31	H31	180.0°	180.0°
C32	C27	C28	C29	0.0°	0.6°
C32	C27	C28	C33	180.0°	179.7°
C28	C27	C32	C31	0.0°	0.4°
C28	C27	C32	H32	180.0°	179.8°
C27	C28	C29	C30	0.0°	0.6°
C27	C28	C29	C33	180.0°	179.7°
C27	C28	C29	H29	180.0°	179.7°
C27	C28	C33	H33	23.6°	95.4°
C27	C28	C33	H33A	96.4°	144.6°
C27	C28	C33	H33B	143.6°	24.6°
C32	C31	C30	H31	180.0°	180.0°
C32	C31	C30	C29	0.1°	0.0°
C32	C31	C30	H30	179.9°	180.0°
H32	C32	C31	C30	180.0°	179.9°
H32	C32	C31	H31	0.0°	0.1°
C31	C30	C29	H30	180.0°	180.0°
C31	C30	C29	C28	0.1°	0.3°
C31	C30	C29	H29	179.9°	180.0°
H31	C31	C30	C29	179.9°	180.0°
H31	C31	C30	H30	0.1°	0.0°
C30	C29	C28	H29	180.0°	179.7°
C30	C29	C28	C33	180.0°	179.8°
H30	C30	C29	C28	179.9°	179.7°
H30	C30	C29	H29	0.1°	0.0°
C29	C28	C33	H33	156.4°	84.3°
C29	C28	C33	H33A	83.6°	35.7°
C29	C28	C33	H33B	36.4°	155.7°
H29	C29	C28	C33	0.0°	0.1°
C28	C33	H33	H33A	120.0°	120.0°
C28	C33	H33	H33B	120.0°	120.0°
C28	C33	H33A	H33B	120.0°	119.9°
H33	C33	H33A	H33B	120.0°	120.1°

Definition date:	2009-05-31
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	3HFB