JTU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
C13	C14	doub	1.36Å	1.39Å	Aromatic
C13	C12	sing	1.41Å	1.40Å	Aromatic
C14	C15	sing	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.53Å	1.53Å
C6	C7	doub	1.38Å	1.40Å	Aromatic
C6	C5	sing	1.38Å	1.40Å	Aromatic
C7	C10	sing	1.39Å	1.40Å	Aromatic
C3	C5	sing	1.51Å	1.41Å
C3	C4	sing	1.53Å	1.54Å
N1	C12	doub	1.33Å	1.34Å	Aromatic
N1	C11	sing	1.32Å	1.35Å	Aromatic
C12	C17	sing	1.42Å	1.41Å	Aromatic
C15	BR1	sing	1.89Å	1.87Å
C15	C16	doub	1.37Å	1.40Å	Aromatic
C5	C8	doub	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.48Å	1.41Å
C10	C9	doub	1.39Å	1.40Å	Aromatic
C11	C20	doub	1.40Å	1.42Å	Aromatic
C8	C9	sing	1.38Å	1.40Å	Aromatic
C17	C16	sing	1.40Å	1.40Å	Aromatic
C17	C18	doub	1.46Å	1.41Å	Aromatic
C20	C18	sing	1.39Å	1.41Å	Aromatic
C20	C21	sing	1.51Å	1.42Å
C18	C19	sing	1.48Å	1.43Å
C19	O1	doub	1.21Å	1.24Å
C19	O2	sing	1.35Å	1.25Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C6	H12	sing	1.08Å	1.08Å
C7	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
C14	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
O2	H17	sing	0.97Å	0.95Å
C21	H18	sing	1.09Å	1.10Å
C21	H19	sing	1.09Å	1.10Å
C21	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	109.9°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.4°	109.5°
C1	C2	H4	109.4°	109.4°
C1	C2	H5	109.3°	109.5°
C14	C13	C12	119.7°	119.7°
C13	C14	C15	119.6°	121.1°
C14	C13	H14	120.2°	120.1°
C13	C14	H15	120.2°	119.4°
C13	C12	N1	118.3°	121.1°
C13	C12	C17	121.2°	119.0°
C12	C13	H14	120.1°	120.2°
C14	C15	BR1	119.1°	119.6°
C14	C15	C16	121.0°	120.8°
C15	C14	H15	120.2°	119.5°
C2	C3	C5	110.7°	109.5°
C2	C3	C4	108.5°	109.4°
C3	C2	H4	109.3°	109.5°
C3	C2	H5	109.4°	109.5°
C2	C3	H6	108.3°	109.5°
C7	C6	C5	120.4°	120.1°
C6	C7	C10	120.3°	119.9°
C7	C6	H12	119.8°	120.0°
C6	C7	H13	119.8°	120.0°
C6	C5	C3	119.6°	119.9°
C6	C5	C8	119.4°	120.3°
C5	C6	H12	119.8°	119.9°
C7	C10	C11	119.4°	120.1°
C7	C10	C9	119.0°	119.7°
C10	C7	H13	119.9°	120.1°
C5	C3	C4	111.3°	109.5°
C3	C5	C8	121.0°	119.9°
C5	C3	H6	109.9°	109.5°
C4	C3	H6	108.1°	109.5°
C3	C4	H7	109.5°	109.5°
C3	C4	H8	109.5°	109.5°
C3	C4	H9	109.5°	109.4°
C12	N1	C11	122.0°	122.4°
N1	C12	C17	120.5°	120.0°
N1	C11	C10	114.5°	118.9°
N1	C11	C20	120.1°	122.3°
C12	C17	C16	118.5°	119.9°
C12	C17	C18	120.0°	118.6°
BR1	C15	C16	119.9°	119.6°
C15	C16	C17	120.0°	119.6°
C15	C16	H16	120.0°	120.1°
C5	C8	C9	120.2°	120.1°
C5	C8	H10	119.9°	119.9°
C11	C10	C9	121.6°	120.2°
C10	C11	C20	125.4°	118.8°
C10	C9	C8	120.7°	119.9°
C10	C9	H11	119.7°	120.0°
C11	C20	C18	119.9°	119.3°
C11	C20	C21	121.4°	120.3°
C9	C8	H10	119.9°	119.9°
C8	C9	H11	119.6°	120.1°
C16	C17	C18	121.5°	121.5°
C17	C16	H16	120.0°	120.3°
C17	C18	C20	117.6°	117.4°
C17	C18	C19	121.3°	121.3°
C18	C20	C21	118.8°	120.3°
C20	C18	C19	121.1°	121.3°
C20	C21	H18	109.5°	109.5°
C20	C21	H19	109.5°	109.5°
C20	C21	H20	109.5°	109.5°
C18	C19	O1	122.0°	119.9°
C18	C19	O2	121.5°	120.0°
O1	C19	O2	116.5°	120.1°
C19	O2	H17	109.5°	117.0°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.4°
H2	C1	H3	109.5°	109.5°
H4	C2	H5	109.4°	109.5°
H7	C4	H8	109.5°	109.5°
H7	C4	H9	109.5°	109.5°
H8	C4	H9	109.5°	109.5°
H18	C21	H19	109.4°	109.4°
H18	C21	H20	109.5°	109.4°
H19	C21	H20	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H4	120.1°	119.9°
C1	C2	C3	H5	120.1°	120.0°
C1	C2	C3	C5	73.4°	175.0°
C1	C2	C3	C4	164.2°	65.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	H4	H5	119.8°	120.0°
C1	C2	C3	H6	47.1°	55.0°
C14	C13	C12	H14	180.0°	180.0°
C13	C14	C15	H15	180.0°	179.9°
C14	C13	C12	N1	179.9°	179.9°
C14	C13	C12	C17	0.2°	0.0°
C13	C14	C15	BR1	179.6°	180.0°
C13	C14	C15	C16	0.0°	0.0°
C12	C13	C14	C15	0.0°	0.0°
C13	C12	N1	C17	179.9°	179.9°
C13	C12	N1	C11	179.4°	180.0°
C13	C12	C17	C16	0.3°	0.1°
C13	C12	C17	C18	179.7°	180.0°
C12	C13	C14	H15	180.0°	180.0°
C14	C15	BR1	C16	179.7°	180.0°
C14	C15	C16	C17	0.0°	0.0°
C15	C14	C13	H14	179.9°	180.0°
C14	C15	C16	H16	180.0°	180.0°
C2	C3	C5	C6	113.9°	60.3°
C2	C3	C5	C4	120.7°	120.0°
C2	C3	C5	H6	119.6°	120.0°
C2	C3	C4	H6	117.3°	120.0°
C2	C3	C5	C8	65.7°	120.0°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	H2	60.0°	60.0°
C3	C2	C1	H3	60.0°	60.0°
C3	C2	H4	H5	119.8°	120.0°
C2	C3	C4	H7	180.0°	60.0°
C2	C3	C4	H8	60.0°	60.0°
C2	C3	C4	H9	60.0°	180.0°
C7	C6	C5	H12	180.0°	180.0°
C6	C7	C10	H13	180.0°	179.9°
C7	C6	C5	C3	179.7°	179.9°
C7	C6	C5	C8	0.1°	0.3°
C6	C7	C10	C11	178.8°	180.0°
C6	C7	C10	C9	1.5°	0.2°
C5	C6	C7	C10	0.7°	0.1°
C6	C5	C3	C8	179.6°	179.8°
C6	C5	C3	C4	125.4°	59.7°
C6	C5	C8	C9	0.1°	0.3°
C6	C5	C3	H6	5.7°	179.7°
C6	C5	C8	H10	179.9°	179.8°
C5	C6	C7	H13	179.3°	179.9°
C7	C10	C11	N1	51.1°	34.8°
C7	C10	C11	C9	177.3°	179.8°
C7	C10	C11	C20	129.4°	145.0°
C7	C10	C9	C8	1.5°	0.2°
C7	C10	C9	H11	178.5°	179.8°
C10	C7	C6	H12	179.3°	180.0°
C5	C3	C4	H6	120.7°	120.0°
C3	C5	C8	C9	179.7°	180.0°
C5	C3	C2	H4	166.5°	65.0°
C5	C3	C2	H5	46.6°	55.0°
C5	C3	C4	H7	58.0°	180.0°
C5	C3	C4	H8	178.0°	60.0°
C5	C3	C4	H9	62.0°	60.0°
C3	C5	C8	H10	0.3°	0.0°
C3	C5	C6	H12	0.3°	0.0°
C4	C3	C5	C8	55.0°	120.0°
C4	C3	C2	H4	44.1°	55.0°
C4	C3	C2	H5	75.7°	175.0°
C3	C4	H7	H8	120.0°	120.0°
C3	C4	H7	H9	120.0°	120.0°
C3	C4	H8	H9	120.0°	119.9°
C12	N1	C11	C10	179.7°	180.0°
C12	N1	C11	C20	0.7°	0.3°
N1	C12	C17	C16	179.8°	180.0°
N1	C12	C17	C18	0.2°	0.1°
N1	C12	C13	H14	0.1°	0.1°
C11	N1	C12	C17	0.5°	0.1°
N1	C11	C10	C20	179.6°	179.7°
N1	C11	C10	C9	126.2°	145.0°
N1	C11	C20	C18	0.7°	0.6°
N1	C11	C20	C21	179.4°	179.7°
C12	C17	C16	C15	0.2°	0.1°
C12	C17	C16	C18	179.9°	179.9°
C12	C17	C18	C20	0.2°	0.4°
C12	C17	C18	C19	179.1°	180.0°
C17	C12	C13	H14	179.8°	180.0°
C12	C17	C16	H16	179.8°	179.9°
BR1	C15	C16	C17	179.7°	180.0°
BR1	C15	C14	H15	0.4°	0.1°
BR1	C15	C16	H16	0.3°	0.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	179.8°	180.0°
C16	C15	C14	H15	179.9°	180.0°
C5	C8	C9	C10	0.7°	0.0°
C5	C8	C9	H10	180.0°	179.9°
C8	C5	C3	H6	174.7°	0.0°
C5	C8	C9	H11	179.3°	180.0°
C8	C5	C6	H12	179.9°	179.7°
C11	C10	C9	C8	178.7°	180.0°
C10	C11	C20	C18	179.8°	179.7°
C10	C11	C20	C21	0.2°	0.0°
C11	C10	C9	H11	1.2°	0.0°
C11	C10	C7	H13	1.2°	0.1°
C9	C10	C11	C20	53.4°	35.2°
C10	C9	C8	H11	180.0°	180.0°
C10	C9	C8	H10	179.3°	179.9°
C9	C10	C7	H13	178.5°	179.7°
C11	C20	C18	C17	0.4°	0.6°
C11	C20	C18	C21	179.9°	179.8°
C11	C20	C18	C19	179.3°	179.8°
C11	C20	C21	H18	90.1°	90.0°
C11	C20	C21	H19	150.0°	150.0°
C11	C20	C21	H20	30.0°	30.0°
C16	C17	C18	C20	179.9°	179.8°
C16	C17	C18	C19	1.0°	0.1°
C17	C18	C20	C19	178.9°	179.7°
C17	C18	C20	C21	179.6°	179.7°
C17	C18	C19	O1	74.2°	90.0°
C17	C18	C19	O2	106.5°	90.1°
C18	C17	C16	H16	0.2°	0.0°
C20	C18	C19	O1	106.9°	89.7°
C20	C18	C19	O2	72.4°	90.3°
C18	C20	C21	H18	90.0°	89.7°
C18	C20	C21	H19	30.0°	30.2°
C18	C20	C21	H20	150.0°	150.3°
C21	C20	C18	C19	0.8°	0.0°
C20	C21	H18	H19	120.0°	120.0°
C20	C21	H18	H20	120.0°	120.0°
C20	C21	H19	H20	120.0°	120.0°
C18	C19	O1	O2	179.3°	179.9°
C18	C19	O2	H17	179.3°	180.0°
O1	C19	O2	H17	0.0°	0.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C2	H4	59.9°	60.0°
H1	C1	C2	H5	59.9°	60.0°
H2	C1	C2	H4	60.1°	60.0°
H2	C1	C2	H5	179.9°	180.0°
H3	C1	C2	H4	179.9°	180.0°
H3	C1	C2	H5	60.1°	60.0°
H4	C2	C3	H6	73.0°	174.9°
H5	C2	C3	H6	167.1°	65.0°
H6	C3	C4	H7	62.7°	60.0°
H6	C3	C4	H8	57.3°	180.0°
H6	C3	C4	H9	177.3°	60.0°
H7	C4	H8	H9	120.0°	120.0°
H10	C8	C9	H11	0.7°	0.1°
H12	C6	C7	H13	0.7°	0.1°
H14	C13	C14	H15	0.0°	0.0°
H18	C21	H19	H20	120.0°	120.0°

Release date:	2014-03-26
Definition date:	2013-04-02
Last modified:	2014-03-21
Release status:	REL
Processing site:	PDBJ
Derived from:	4JTU