0B1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	C6	sing	1.53Å	1.54Å
C21	C7	sing	1.53Å	1.53Å
O1	C1	doub	1.22Å	1.26Å
C2	C1	sing	1.41Å	1.40Å
C2	C3	doub	1.36Å	1.41Å
C13	C12	doub	1.38Å	1.40Å	Aromatic
C13	C8	sing	1.38Å	1.41Å	Aromatic
C6	C7	sing	1.53Å	1.54Å
C6	C3	sing	1.51Å	1.49Å
C7	C8	sing	1.51Å	1.50Å
C1	N2	sing	1.35Å	1.42Å
C3	N1	sing	1.33Å	1.37Å
C12	C11	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.40Å	Aromatic
N2	C5	sing	1.47Å	1.47Å
N2	C4	sing	1.36Å	1.43Å
N1	C4	doub	1.32Å	1.38Å
C11	C10	doub	1.39Å	1.40Å	Aromatic
C9	C10	sing	1.39Å	1.40Å	Aromatic
C4	N3	sing	1.37Å	1.37Å
C10	C14	sing	1.48Å	1.49Å
C14	C15	doub	1.39Å	1.39Å	Aromatic
C14	C20	sing	1.39Å	1.40Å	Aromatic
C15	C16	sing	1.39Å	1.39Å	Aromatic
C20	C19	doub	1.38Å	1.40Å	Aromatic
C17	O2	sing	1.43Å	1.43Å
C16	O2	sing	1.36Å	1.38Å
C16	C18	doub	1.39Å	1.39Å	Aromatic
C19	C18	sing	1.38Å	1.40Å	Aromatic
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
N3	H5	sing	0.97Å	1.00Å
N3	H6	sing	0.97Å	1.00Å
C2	H8	sing	1.08Å	1.08Å
C6	H10	sing	1.09Å	1.10Å
C21	H11	sing	1.09Å	1.10Å
C21	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C11	H16	sing	1.08Å	1.08Å
C9	H17	sing	1.08Å	1.08Å
C20	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C18	H20	sing	1.08Å	1.08Å
C15	H21	sing	1.08Å	1.08Å
C17	H22	sing	1.09Å	1.10Å
C17	H23	sing	1.09Å	1.10Å
C17	H24	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C21	C7	60.5°	60.0°
C21	C6	C7	59.3°	60.0°
C21	C6	C3	110.7°	117.5°
C21	C6	H10	117.5°	117.5°
C6	C21	H11	119.9°	117.5°
C6	C21	H12	119.9°	117.5°
C21	C7	C6	60.2°	60.0°
C21	C7	C8	114.0°	117.5°
C7	C21	H11	119.9°	117.5°
C7	C21	H12	119.9°	117.5°
C21	C7	H13	116.4°	117.5°
O1	C1	C2	121.0°	120.6°
O1	C1	N2	119.4°	120.7°
C1	C2	C3	120.1°	118.9°
C2	C1	N2	119.6°	118.7°
C1	C2	H8	120.0°	120.6°
C2	C3	C6	119.2°	119.9°
C2	C3	N1	119.8°	120.1°
C3	C2	H8	119.9°	120.5°
C12	C13	C8	121.2°	120.2°
C13	C12	C11	119.9°	120.1°
C12	C13	H14	119.4°	119.8°
C13	C12	H15	120.1°	119.9°
C13	C8	C7	121.2°	119.9°
C13	C8	C9	118.3°	120.1°
C8	C13	H14	119.4°	119.9°
C7	C6	C3	119.0°	117.5°
C6	C7	C8	120.8°	117.5°
C7	C6	H10	117.5°	117.5°
C6	C7	H13	116.0°	117.5°
C6	C3	N1	120.9°	120.0°
C3	C6	H10	118.5°	115.6°
C7	C8	C9	120.3°	120.0°
C8	C7	H13	116.9°	115.6°
C1	N2	C5	118.7°	120.1°
C1	N2	C4	119.1°	119.8°
C3	N1	C4	122.0°	121.4°
C12	C11	C10	119.4°	119.9°
C11	C12	H15	120.1°	119.9°
C12	C11	H16	120.3°	120.1°
C8	C9	C10	120.5°	119.9°
C8	C9	H17	119.8°	120.1°
C5	N2	C4	122.3°	120.1°
N2	C5	H1	109.5°	109.4°
N2	C5	H2	109.4°	109.4°
N2	C5	H3	109.4°	109.5°
N2	C4	N1	119.5°	121.1°
N2	C4	N3	119.5°	119.4°
N1	C4	N3	121.0°	119.5°
C11	C10	C9	120.7°	119.8°
C11	C10	C14	119.2°	120.1°
C10	C11	H16	120.3°	120.1°
C9	C10	C14	120.1°	120.1°
C10	C9	H17	119.7°	120.1°
C4	N3	H5	120.0°	120.0°
C4	N3	H6	120.0°	120.0°
C10	C14	C15	118.7°	120.1°
C10	C14	C20	121.2°	120.1°
C15	C14	C20	120.1°	119.8°
C14	C15	C16	120.8°	119.8°
C14	C15	H21	119.6°	120.1°
C14	C20	C19	119.6°	120.0°
C14	C20	H18	120.2°	120.0°
C15	C16	O2	120.5°	120.0°
C15	C16	C18	118.9°	120.0°
C16	C15	H21	119.6°	120.0°
C20	C19	C18	119.7°	120.2°
C19	C20	H18	120.2°	120.0°
C20	C19	H19	120.2°	119.9°
C17	O2	C16	122.9°	117.0°
O2	C17	H22	109.5°	109.4°
O2	C17	H23	109.5°	109.5°
O2	C17	H24	109.5°	109.4°
O2	C16	C18	120.6°	120.0°
C16	C18	C19	120.9°	120.2°
C16	C18	H20	119.5°	119.9°
C18	C19	H19	120.2°	119.9°
C19	C18	H20	119.6°	119.9°
H1	C5	H2	109.5°	109.5°
H1	C5	H3	109.4°	109.5°
H2	C5	H3	109.5°	109.5°
H5	N3	H6	120.0°	120.0°
H11	C21	H12	109.5°	115.5°
H22	C17	H23	109.5°	109.5°
H22	C17	H24	109.5°	109.5°
H23	C17	H24	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C21	C7	H11	109.6°	107.5°
C6	C21	C7	H12	109.6°	107.5°
C21	C6	C3	C2	24.2°	171.6°
C21	C6	C7	C3	98.1°	107.5°
C21	C6	C7	H10	107.3°	107.5°
C21	C6	C3	H10	140.1°	145.7°
C6	C21	C7	C8	113.0°	107.5°
C21	C6	C3	N1	157.5°	8.6°
C6	C21	H11	H12	144.5°	145.8°
C6	C21	C7	H13	106.3°	107.4°
C21	C7	C8	C13	46.7°	8.9°
C21	C7	C8	H13	140.5°	145.7°
C21	C7	C8	C9	137.0°	171.4°
C7	C21	H11	H12	144.5°	145.6°
O1	C1	C2	N2	180.0°	179.8°
O1	C1	C2	C3	179.6°	179.7°
O1	C1	N2	C5	0.7°	0.1°
O1	C1	N2	C4	179.9°	180.0°
O1	C1	C2	H8	0.4°	0.1°
C1	C2	C3	H8	180.0°	179.8°
C1	C2	C3	C6	179.2°	179.7°
C1	C2	C3	N1	0.9°	0.5°
C2	C1	N2	C5	179.3°	179.7°
C2	C1	N2	C4	0.1°	0.2°
C2	C3	C6	C7	89.7°	119.8°
C2	C3	C6	N1	178.3°	179.8°
C3	C2	C1	N2	0.4°	0.5°
C2	C3	N1	C4	1.0°	0.2°
C2	C3	C6	H10	115.9°	25.9°
C12	C13	C8	H14	180.0°	180.0°
C12	C13	C8	C7	178.5°	179.9°
C13	C12	C11	H15	180.0°	179.9°
C12	C13	C8	C9	2.1°	0.2°
C13	C12	C11	C10	0.3°	0.1°
C13	C12	C11	H16	179.7°	180.0°
C13	C8	C7	C6	115.1°	59.7°
C13	C8	C7	C9	176.3°	179.7°
C8	C13	C12	C11	1.1°	0.1°
C13	C8	C9	C10	2.3°	0.6°
C13	C8	C7	H13	93.8°	154.6°
C8	C13	C12	H15	178.9°	180.0°
C13	C8	C9	H17	177.7°	179.7°
C7	C6	C3	H10	154.3°	145.7°
C6	C7	C8	H13	151.1°	145.7°
C7	C6	C3	N1	92.0°	60.0°
C6	C7	C8	C9	68.6°	119.9°
C3	C6	C7	C8	3.7°	0.0°
C6	C3	N1	C4	179.2°	180.0°
C6	C3	C2	H8	0.8°	0.1°
C3	C6	C21	H11	138.1°	145.1°
C3	C6	C21	H12	2.6°	0.0°
C3	C6	C7	H13	155.0°	145.0°
C7	C8	C9	C10	178.7°	179.7°
C8	C7	C6	H10	150.9°	145.0°
C8	C7	C21	H11	137.4°	145.0°
C8	C7	C21	H12	3.4°	0.0°
C7	C8	C13	H14	1.5°	0.0°
C7	C8	C9	H17	1.3°	0.0°
C1	N2	C5	C4	179.2°	180.0°
C1	N2	C4	N1	0.1°	0.0°
C1	N2	C4	N3	179.8°	179.9°
C1	N2	C5	H1	180.0°	0.0°
C1	N2	C5	H2	60.0°	120.0°
C1	N2	C5	H3	60.0°	120.0°
N2	C1	C2	H8	179.6°	179.7°
C3	N1	C4	N2	0.6°	0.0°
C3	N1	C4	N3	179.3°	179.9°
N1	C3	C2	H8	179.2°	179.7°
N1	C3	C6	H10	62.4°	154.3°
C12	C11	C10	H16	180.0°	180.0°
C12	C11	C10	C9	0.5°	0.3°
C12	C11	C10	C14	179.7°	180.0°
C11	C12	C13	H14	178.9°	179.9°
C8	C9	C10	C11	1.6°	0.6°
C8	C9	C10	H17	180.0°	179.7°
C8	C9	C10	C14	179.2°	179.7°
C9	C8	C7	H13	82.5°	25.7°
C9	C8	C13	H14	177.9°	179.7°
C5	N2	C4	N1	179.3°	180.0°
C5	N2	C4	N3	0.6°	0.0°
N2	C5	H1	H2	120.0°	119.9°
N2	C5	H1	H3	120.0°	120.0°
N2	C5	H2	H3	120.0°	120.0°
N2	C4	N1	N3	179.9°	180.0°
C4	N2	C5	H1	0.8°	180.0°
C4	N2	C5	H2	119.2°	60.0°
C4	N2	C5	H3	120.8°	60.0°
N2	C4	N3	H5	179.9°	0.0°
N2	C4	N3	H6	0.1°	180.0°
N1	C4	N3	H5	0.0°	180.0°
N1	C4	N3	H6	180.0°	0.0°
C11	C10	C9	C14	179.2°	179.7°
C11	C10	C14	C15	28.0°	0.1°
C11	C10	C14	C20	150.5°	179.7°
C10	C11	C12	H15	179.7°	180.0°
C11	C10	C9	H17	178.4°	179.7°
C9	C10	C14	C15	152.8°	179.8°
C9	C10	C14	C20	28.7°	0.6°
C9	C10	C11	H16	179.5°	179.7°
C4	N3	H5	H6	180.0°	180.0°
C10	C14	C15	C20	178.5°	179.6°
C10	C14	C15	C16	179.2°	179.7°
C10	C14	C20	C19	179.5°	180.0°
C14	C10	C11	H16	0.3°	0.0°
C14	C10	C9	H17	0.8°	0.0°
C10	C14	C20	H18	0.5°	0.1°
C10	C14	C15	H21	0.8°	0.1°
C14	C15	C16	H21	180.0°	179.6°
C15	C14	C20	C19	1.0°	0.4°
C14	C15	C16	O2	179.7°	179.7°
C14	C15	C16	C18	0.6°	0.7°
C15	C14	C20	H18	179.0°	179.7°
C20	C14	C15	C16	0.6°	0.7°
C14	C20	C19	H18	180.0°	179.9°
C14	C20	C19	C18	1.3°	0.1°
C14	C20	C19	H19	178.7°	180.0°
C20	C14	C15	H21	179.4°	179.7°
C15	C16	O2	C17	21.8°	179.7°
C15	C16	O2	C18	179.7°	179.6°
C15	C16	C18	C19	1.0°	0.4°
C15	C16	C18	H20	179.0°	179.7°
C20	C19	C18	C16	1.4°	0.1°
C20	C19	C18	H19	180.0°	180.0°
C20	C19	C18	H20	178.7°	180.0°
C17	O2	C16	C18	158.5°	0.1°
O2	C17	H22	H23	120.0°	120.0°
O2	C17	H22	H24	120.0°	120.0°
O2	C17	H23	H24	120.0°	120.0°
O2	C16	C18	C19	179.3°	180.0°
O2	C16	C18	H20	0.7°	0.0°
O2	C16	C15	H21	0.3°	0.1°
C16	O2	C17	H22	180.0°	60.0°
C16	O2	C17	H23	60.0°	60.0°
C16	O2	C17	H24	60.0°	180.0°
C16	C18	C19	H20	180.0°	179.9°
C16	C18	C19	H19	178.7°	180.0°
C18	C16	C15	H21	179.4°	179.7°
C18	C19	C20	H18	178.6°	180.0°
H1	C5	H2	H3	120.0°	120.1°
H10	C6	C21	H11	2.4°	0.0°
H10	C6	C21	H12	143.2°	145.1°
H10	C6	C7	H13	0.5°	0.0°
H11	C21	C7	H13	3.3°	0.1°
H12	C21	C7	H13	144.1°	145.0°
H14	C13	C12	H15	1.1°	0.0°
H15	C12	C11	H16	0.3°	0.1°
H18	C20	C19	H19	1.3°	0.1°
H19	C19	C18	H20	1.3°	0.0°
H22	C17	H23	H24	120.0°	120.0°

Release date:	2012-10-19
Definition date:	2012-07-26
Last modified:	2020-06-01
Release status:	REL
Processing site:	PDBJ
Derived from:	3VV7