3KX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C10	sing	1.35Å	1.37Å
C15	C14	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.39Å	Aromatic
C16	C17	doub	1.38Å	1.39Å	Aromatic
C13	C12	doub	1.39Å	1.40Å	Aromatic
C17	C12	sing	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.48Å	1.48Å
C10	C11	doub	1.40Å	1.42Å
C10	C9	sing	1.41Å	1.43Å
C11	C	sing	1.41Å	1.41Å
C9	C1	doub	1.35Å	1.36Å
C	O	doub	1.22Å	1.24Å
C	N	sing	1.35Å	1.39Å
C1	N	sing	1.36Å	1.38Å
C1	C2	sing	1.51Å	1.49Å
C2	C3	sing	1.53Å	1.53Å
C8	C3	sing	1.53Å	1.53Å
C8	C7	sing	1.53Å	1.53Å
C3	C4	sing	1.53Å	1.53Å
C7	C6	sing	1.53Å	1.52Å
C4	C5	sing	1.53Å	1.53Å
C6	C5	sing	1.53Å	1.54Å
C17	H1	sing	1.08Å	1.08Å
C16	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
O1	H6	sing	0.97Å	0.95Å
C9	H7	sing	1.08Å	1.08Å
N	H8	sing	0.97Å	1.00Å
C2	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C7	H14	sing	1.09Å	1.10Å
C7	H15	sing	1.09Å	1.10Å
C6	H16	sing	1.09Å	1.10Å
C6	H17	sing	1.09Å	1.10Å
C5	H18	sing	1.09Å	1.10Å
C5	H19	sing	1.09Å	1.10Å
C4	H20	sing	1.09Å	1.10Å
C4	H21	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C10	C11	121.9°	120.5°
O1	C10	C9	117.5°	120.6°
C10	O1	H6	109.5°	113.9°
C14	C15	C16	119.7°	120.3°
C15	C14	C13	119.9°	120.1°
C14	C15	H3	120.1°	119.9°
C15	C14	H4	120.1°	120.0°
C15	C16	C17	120.3°	120.1°
C15	C16	H2	119.8°	119.9°
C16	C15	H3	120.1°	119.9°
C14	C13	C12	120.6°	119.9°
C13	C14	H4	120.0°	119.9°
C14	C13	H5	119.7°	120.0°
C16	C17	C12	120.3°	119.9°
C16	C17	H1	119.8°	120.0°
C17	C16	H2	119.9°	119.9°
C13	C12	C17	119.1°	119.8°
C13	C12	C11	120.3°	120.1°
C12	C13	H5	119.7°	120.1°
C17	C12	C11	120.4°	120.1°
C12	C17	H1	119.9°	120.1°
C12	C11	C10	123.5°	120.6°
C12	C11	C	116.6°	120.6°
C11	C10	C9	120.5°	118.9°
C10	C11	C	119.9°	118.9°
C10	C9	C1	118.9°	120.0°
C10	C9	H7	120.5°	120.0°
C11	C	O	123.5°	120.0°
C11	C	N	116.1°	120.0°
C9	C1	N	119.6°	121.1°
C9	C1	C2	125.3°	119.4°
C1	C9	H7	120.6°	120.0°
O	C	N	120.4°	120.0°
C	N	C1	124.8°	121.2°
C	N	H8	117.6°	119.5°
N	C1	C2	115.1°	119.4°
C1	N	H8	117.6°	119.3°
C1	C2	C3	110.1°	109.5°
C1	C2	H9	109.3°	109.4°
C1	C2	H10	109.4°	109.5°
C2	C3	C8	111.8°	109.5°
C2	C3	C4	111.6°	109.5°
C3	C2	H9	109.3°	109.5°
C3	C2	H10	109.3°	109.5°
C2	C3	H11	107.8°	109.5°
C3	C8	C7	113.7°	109.5°
C8	C3	C4	109.7°	109.5°
C8	C3	H11	107.9°	109.5°
C3	C8	H12	108.4°	109.5°
C3	C8	H13	108.4°	109.4°
C8	C7	C6	111.4°	109.5°
C7	C8	H12	108.4°	109.5°
C7	C8	H13	108.4°	109.5°
C8	C7	H14	109.0°	109.5°
C8	C7	H15	109.0°	109.4°
C3	C4	C5	113.1°	109.5°
C4	C3	H11	107.8°	109.5°
C3	C4	H20	108.6°	109.5°
C3	C4	H21	108.6°	109.5°
C7	C6	C5	111.1°	109.5°
C6	C7	H14	109.0°	109.5°
C6	C7	H15	109.0°	109.4°
C7	C6	H16	109.0°	109.5°
C7	C6	H17	109.0°	109.5°
C4	C5	C6	112.5°	109.5°
C4	C5	H18	108.7°	109.4°
C4	C5	H19	108.7°	109.5°
C5	C4	H20	108.6°	109.4°
C5	C4	H21	108.6°	109.5°
C5	C6	H16	109.1°	109.5°
C5	C6	H17	109.1°	109.4°
C6	C5	H18	108.7°	109.5°
C6	C5	H19	108.7°	109.5°
H9	C2	H10	109.4°	109.5°
H12	C8	H13	109.5°	109.5°
H14	C7	H15	109.5°	109.5°
H16	C6	H17	109.5°	109.5°
H18	C5	H19	109.4°	109.5°
H20	C4	H21	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C10	C11	C12	2.0°	0.0°
O1	C10	C11	C9	179.7°	180.0°
O1	C10	C11	C	179.4°	179.9°
O1	C10	C9	C1	180.0°	180.0°
O1	C10	C9	H7	0.1°	0.0°
C14	C15	C16	H3	180.0°	179.7°
C15	C14	C13	H4	180.0°	179.7°
C14	C15	C16	C17	0.8°	0.0°
C15	C14	C13	C12	2.8°	0.6°
C14	C15	C16	H2	179.2°	179.9°
C15	C14	C13	H5	177.2°	179.9°
C16	C15	C14	C13	1.2°	0.3°
C15	C16	C17	H2	180.0°	179.9°
C15	C16	C17	C12	2.1°	0.0°
C15	C16	C17	H1	178.0°	180.0°
C16	C15	C14	H4	178.9°	180.0°
C14	C13	C12	H5	180.0°	179.5°
C14	C13	C12	C17	4.0°	0.5°
C14	C13	C12	C11	178.4°	179.8°
C13	C14	C15	H3	178.8°	180.0°
C16	C17	C12	C13	3.6°	0.2°
C16	C17	C12	H1	180.0°	180.0°
C16	C17	C12	C11	178.0°	179.9°
C17	C16	C15	H3	179.2°	179.7°
C13	C12	C17	C11	174.4°	179.7°
C13	C12	C11	C10	72.3°	65.3°
C13	C12	C11	C	105.2°	114.8°
C13	C12	C17	H1	176.4°	179.8°
C12	C13	C14	H4	177.2°	179.7°
C17	C12	C11	C10	113.3°	115.0°
C17	C12	C11	C	69.2°	64.9°
C12	C17	C16	H2	178.0°	180.0°
C17	C12	C13	H5	176.0°	180.0°
C12	C11	C10	C	177.5°	180.0°
C12	C11	C10	C9	177.7°	180.0°
C12	C11	C	O	1.7°	0.1°
C12	C11	C	N	178.7°	179.7°
C11	C12	C17	H1	2.0°	0.1°
C11	C12	C13	H5	1.6°	0.3°
C11	C10	C9	C1	0.3°	0.0°
C10	C11	C	O	179.4°	179.9°
C10	C11	C	N	1.1°	0.3°
C11	C10	O1	H6	180.0°	180.0°
C11	C10	C9	H7	179.8°	180.0°
C9	C10	C11	C	0.3°	0.1°
C10	C9	C1	H7	180.0°	180.0°
C10	C9	C1	N	0.1°	0.2°
C10	C9	C1	C2	179.2°	180.0°
C9	C10	O1	H6	0.3°	0.0°
C11	C	O	N	179.5°	179.6°
C11	C	N	C1	1.6°	0.6°
C11	C	N	H8	178.4°	179.7°
C9	C1	N	C	1.1°	0.5°
C9	C1	N	C2	179.2°	179.8°
C9	C1	C2	C3	129.2°	95.0°
C9	C1	N	H8	178.9°	179.7°
C9	C1	C2	H9	9.1°	144.9°
C9	C1	C2	H10	110.7°	25.0°
O	C	N	C1	178.9°	179.8°
O	C	N	H8	1.1°	0.1°
C	N	C1	H8	180.0°	179.8°
C	N	C1	C2	179.7°	179.7°
N	C1	C2	C3	51.6°	84.8°
N	C1	C9	H7	179.8°	179.8°
N	C1	C2	H9	171.7°	35.2°
N	C1	C2	H10	68.5°	155.2°
C1	C2	C3	H9	120.1°	120.0°
C1	C2	C3	H10	120.1°	120.0°
C1	C2	C3	C8	67.8°	65.0°
C1	C2	C3	C4	168.9°	175.0°
C2	C1	C9	H7	0.7°	0.0°
C2	C1	N	H8	0.3°	0.1°
C1	C2	H9	H10	119.8°	120.0°
C1	C2	C3	H11	50.6°	55.0°
C2	C3	C8	C4	124.3°	120.0°
C2	C3	C8	H11	118.4°	120.0°
C2	C3	C8	C7	107.0°	NaN°
C2	C3	C4	H11	118.3°	120.0°
C2	C3	C4	C5	165.7°	180.0°
C3	C2	H9	H10	119.7°	120.0°
C2	C3	C8	H12	132.4°	60.0°
C2	C3	C8	H13	13.7°	60.0°
C2	C3	C4	H20	45.2°	60.0°
C2	C3	C4	H21	73.8°	60.0°
C3	C8	C7	H12	120.6°	120.0°
C3	C8	C7	H13	120.6°	119.9°
C8	C3	C4	H11	117.3°	120.0°
C3	C8	C7	C6	62.5°	60.0°
C8	C3	C4	C5	41.2°	60.0°
C8	C3	C2	H9	52.3°	55.0°
C8	C3	C2	H10	172.0°	175.0°
C3	C8	H12	H13	118.0°	120.0°
C3	C8	C7	H14	177.2°	60.0°
C3	C8	C7	H15	57.8°	180.0°
C8	C3	C4	H20	79.3°	60.0°
C8	C3	C4	H21	161.7°	180.0°
C7	C8	C3	C4	17.4°	60.0°
C8	C7	C6	H14	120.3°	120.1°
C8	C7	C6	H15	120.3°	119.9°
C8	C7	C6	C5	43.2°	60.0°
C7	C8	C3	H11	134.6°	60.0°
C7	C8	H12	H13	118.1°	120.0°
C8	C7	H14	H15	119.1°	120.0°
C8	C7	C6	H16	77.1°	180.0°
C8	C7	C6	H17	163.4°	59.9°
C3	C4	C5	H20	120.5°	120.0°
C3	C4	C5	H21	120.5°	120.0°
C3	C4	C5	C6	59.9°	60.0°
C4	C3	C2	H9	71.0°	65.0°
C4	C3	C2	H10	48.8°	55.0°
C4	C3	C8	H12	103.2°	180.0°
C4	C3	C8	H13	138.0°	60.0°
C3	C4	C5	H18	179.7°	60.0°
C3	C4	C5	H19	60.6°	180.0°
C3	C4	H20	H21	118.3°	120.0°
C7	C6	C5	C4	14.4°	60.0°
C7	C6	C5	H16	120.2°	120.0°
C7	C6	C5	H17	120.2°	120.0°
C6	C7	C8	H12	58.2°	180.0°
C6	C7	C8	H13	176.9°	59.9°
C6	C7	H14	H15	119.1°	120.0°
C7	C6	H16	H17	119.2°	120.0°
C7	C6	C5	H18	134.9°	60.0°
C7	C6	C5	H19	106.1°	180.0°
C4	C5	C6	H18	120.5°	119.9°
C4	C5	C6	H19	120.5°	120.0°
C5	C4	C3	H11	76.0°	60.1°
C4	C5	C6	H16	134.6°	180.0°
C4	C5	C6	H17	105.8°	60.0°
C4	C5	H18	H19	118.6°	120.0°
C5	C4	H20	H21	118.3°	120.0°
C5	C6	C7	H14	163.4°	60.0°
C5	C6	C7	H15	77.1°	180.0°
C5	C6	H16	H17	119.3°	120.0°
C6	C5	H18	H19	118.6°	120.1°
C6	C5	C4	H20	60.7°	60.0°
C6	C5	C4	H21	179.6°	180.0°
H1	C17	C16	H2	2.0°	0.0°
H2	C16	C15	H3	0.8°	0.2°
H3	C15	C14	H4	1.1°	0.3°
H4	C14	C13	H5	2.8°	0.2°
H9	C2	C3	H11	170.8°	175.0°
H10	C2	C3	H11	69.5°	65.0°
H11	C3	C8	H12	14.0°	60.0°
H11	C3	C8	H13	104.8°	180.0°
H11	C3	C4	H20	163.4°	180.0°
H11	C3	C4	H21	44.5°	60.0°
H12	C8	C7	H14	62.1°	60.0°
H12	C8	C7	H15	178.5°	60.0°
H13	C8	C7	H14	56.6°	180.0°
H13	C8	C7	H15	62.8°	60.0°
H14	C7	C6	H16	43.2°	59.9°
H14	C7	C6	H17	76.3°	NaN°
H15	C7	C6	H16	162.6°	60.1°
H15	C7	C6	H17	43.1°	60.0°
H16	C6	C5	H18	104.9°	60.0°
H16	C6	C5	H19	14.2°	60.0°
H17	C6	C5	H18	14.6°	179.9°
H17	C6	C5	H19	133.7°	60.0°
H18	C5	C4	H20	59.8°	180.0°
H18	C5	C4	H21	59.1°	60.0°
H19	C5	C4	H20	178.8°	60.1°
H19	C5	C4	H21	59.9°	59.9°

Release date:	2015-01-21
Definition date:	2014-09-10
Last modified:	2015-01-16
Release status:	REL
Processing site:	PDBJ
Derived from:	4R9R