NXK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C4	sing	1.35Å	1.36Å
C3	C4	doub	1.39Å	1.37Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.37Å	Aromatic
O2	C8	doub	1.21Å	1.30Å
O3	C8	sing	1.34Å	1.22Å
C8	C7	sing	1.51Å	1.50Å
C5	C6	doub	1.39Å	1.38Å	Aromatic
C2	C1	doub	1.40Å	1.40Å	Aromatic
C6	C1	sing	1.40Å	1.40Å	Aromatic
C6	O1	sing	1.36Å	1.37Å
C1	C	sing	1.47Å	1.50Å
C7	O1	sing	1.43Å	1.42Å
O	C	doub	1.22Å	1.23Å
C	N	sing	1.35Å	1.34Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
N	H5	sing	0.97Å	1.00Å
C5	H7	sing	1.08Å	1.08Å
O3	H8	sing	0.97Å	0.95Å
C9	N	sing	1.47Å	122.08Å
C10	C11	doub	1.38Å	0.00Å	Aromatic
C11	C12	sing	1.39Å	0.00Å	Aromatic
C12	C13	doub	1.39Å	0.00Å	Aromatic
C13	C14	sing	1.38Å	0.00Å	Aromatic
C14	C15	doub	1.38Å	0.00Å	Aromatic
C15	C10	sing	1.38Å	0.00Å	Aromatic
C9	C10	sing	1.51Å	0.00Å
B1	C12	sing	1.57Å	0.00Å
B1	O4	sing	1.42Å	0.00Å
B1	O5	sing	1.42Å	0.00Å
C9	H6	sing	1.09Å	0.00Å
C9	H9	sing	1.09Å	0.00Å
C11	H11	sing	1.08Å	0.00Å
C13	H14	sing	1.08Å	0.00Å
C14	H16	sing	1.08Å	0.00Å
C15	H18	sing	1.08Å	0.00Å
O4	H20	sing	0.97Å	0.00Å
O5	H21	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C4	C3	118.6°	119.8°
F1	C4	C5	118.0°	119.9°
C4	C3	C2	118.3°	120.3°
C3	C4	C5	123.4°	120.3°
C4	C3	H2	120.9°	119.9°
C3	C2	C1	121.2°	120.0°
C3	C2	H1	119.4°	120.0°
C2	C3	H2	120.8°	119.9°
C4	C5	C6	117.4°	120.1°
C4	C5	H7	121.3°	119.9°
O2	C8	O3	124.3°	120.0°
O2	C8	C7	111.8°	120.0°
O3	C8	C7	123.7°	120.0°
C8	O3	H8	109.5°	117.0°
C8	C7	O1	106.6°	109.5°
C8	C7	H3	110.2°	109.5°
C8	C7	H4	110.2°	109.5°
C5	C6	C1	122.0°	119.7°
C5	C6	O1	121.3°	120.1°
C6	C5	H7	121.3°	120.0°
C2	C1	C6	117.7°	119.7°
C2	C1	C	117.2°	120.2°
C1	C2	H1	119.4°	120.1°
C1	C6	O1	116.7°	120.2°
C6	C1	C	125.0°	120.2°
C6	O1	C7	114.8°	117.0°
C1	C	O	120.6°	120.0°
C1	C	N	117.2°	120.0°
O1	C7	H3	110.2°	109.5°
O1	C7	H4	110.2°	109.5°
O	C	N	122.2°	120.0°
C	N	H5	147.8°	120.0°
C	N	C9	64.4°	120.0°
H3	C7	H4	109.5°	109.4°
H5	N	C9	147.8°	119.9°
N	C9	C10	90.0°	109.5°
N	C9	H6	90.0°	109.4°
N	C9	H9	90.0°	109.5°
C10	C11	C12	90.0°	119.9°
C11	C10	C15	90.0°	120.1°
C11	C10	C9	90.0°	119.9°
C10	C11	H11	90.0°	120.1°
C11	C12	C13	90.0°	119.7°
C11	C12	B1	90.0°	120.1°
C12	C11	H11	90.0°	120.0°
C12	C13	C14	90.0°	119.8°
C13	C12	B1	90.0°	120.1°
C12	C13	H14	90.0°	120.0°
C13	C14	C15	90.0°	120.2°
C14	C13	H14	90.0°	120.1°
C13	C14	H16	90.0°	119.9°
C14	C15	C10	90.0°	120.3°
C15	C14	H16	90.0°	119.9°
C14	C15	H18	90.0°	119.9°
C15	C10	C9	90.0°	120.0°
C10	C15	H18	90.0°	119.9°
C10	C9	H6	90.0°	109.5°
C10	C9	H9	90.0°	109.5°
C12	B1	O4	90.0°	120.0°
C12	B1	O5	90.0°	120.0°
O4	B1	O5	90.0°	120.0°
B1	O4	H20	90.0°	114.0°
B1	O5	H21	90.0°	114.0°
H6	C9	H9	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C4	C3	C5	179.2°	180.0°
F1	C4	C3	C2	178.9°	179.9°
F1	C4	C5	C6	179.0°	179.7°
F1	C4	C3	H2	1.1°	0.0°
F1	C4	C5	H7	1.0°	0.1°
C4	C3	C2	H2	180.0°	179.9°
C3	C4	C5	C6	0.2°	0.3°
C4	C3	C2	C1	0.1°	0.0°
C4	C3	C2	H1	179.9°	180.0°
C3	C4	C5	H7	179.8°	180.0°
C2	C3	C4	C5	0.3°	0.0°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	C6	0.1°	0.3°
C3	C2	C1	C	179.8°	179.9°
C4	C5	C6	H7	180.0°	179.8°
C4	C5	C6	C1	0.0°	0.5°
C4	C5	C6	O1	178.3°	180.0°
C5	C4	C3	H2	179.7°	179.9°
O2	C8	O3	C7	173.9°	180.0°
O2	C8	C7	O1	176.2°	0.0°
O2	C8	C7	H3	64.3°	120.0°
O2	C8	C7	H4	56.6°	120.0°
O2	C8	O3	H8	0.0°	0.0°
O3	C8	C7	O1	9.3°	180.0°
O3	C8	C7	H3	110.3°	60.0°
O3	C8	C7	H4	128.8°	60.0°
C8	C7	O1	C6	83.1°	180.0°
C8	C7	O1	H3	119.5°	120.0°
C8	C7	O1	H4	119.6°	120.1°
C8	C7	H3	H4	121.3°	120.0°
C7	C8	O3	H8	173.9°	180.0°
C5	C6	C1	C2	0.2°	0.5°
C5	C6	C1	O1	178.5°	179.5°
C5	C6	C1	C	179.8°	179.7°
C5	C6	O1	C7	24.1°	0.0°
C2	C1	C6	C	179.6°	179.8°
C2	C1	C6	O1	178.3°	180.0°
C2	C1	C	O	130.0°	180.0°
C2	C1	C	N	50.5°	0.0°
C1	C2	C3	H2	179.9°	180.0°
C1	C6	O1	C7	154.4°	179.5°
C6	C1	C	O	49.6°	0.2°
C6	C1	C	N	129.9°	179.7°
C6	C1	C2	H1	179.8°	179.7°
C1	C6	C5	H7	180.0°	179.7°
O1	C6	C1	C	1.3°	0.2°
C6	O1	C7	H3	157.4°	60.0°
C6	O1	C7	H4	36.5°	59.9°
O1	C6	C5	H7	1.6°	0.2°
C1	C	O	N	179.5°	180.0°
C	C1	C2	H1	0.2°	0.0°
C1	C	N	H5	94.8°	0.0°
C1	C	N	C9	85.1°	180.0°
O1	C7	H3	H4	121.3°	120.0°
O	C	N	H5	84.7°	180.0°
O	C	N	C9	95.3°	0.0°
C	N	H5	C9	179.9°	180.0°
C	N	C9	C10	90.0°	180.0°
C	N	C9	H6	90.0°	60.0°
C	N	C9	H9	90.0°	60.0°
H1	C2	C3	H2	0.1°	0.1°
H5	N	C9	C10	90.0°	0.0°
H5	N	C9	H6	90.0°	120.0°
H5	N	C9	H9	90.0°	120.0°
N	C9	C10	C11	90.0°	90.0°
N	C9	C10	C15	90.0°	90.3°
N	C9	C10	H6	90.0°	119.9°
N	C9	C10	H9	90.0°	120.0°
N	C9	H6	H9	90.0°	120.0°
C10	C11	C12	H11	90.0°	179.9°
C10	C11	C12	C13	90.0°	0.1°
C11	C10	C15	C14	90.0°	0.6°
C11	C10	C15	C9	90.0°	179.6°
C10	C11	C12	B1	90.0°	180.0°
C11	C10	C9	H6	90.0°	29.9°
C11	C10	C9	H9	90.0°	150.0°
C11	C10	C15	H18	90.0°	180.0°
C11	C12	C13	B1	90.0°	179.9°
C11	C12	C13	C14	90.0°	0.1°
C12	C11	C10	C15	90.0°	0.4°
C12	C11	C10	C9	90.0°	180.0°
C11	C12	B1	O4	90.0°	0.1°
C11	C12	B1	O5	90.0°	180.0°
C11	C12	C13	H14	90.0°	180.0°
C12	C13	C14	H14	90.0°	179.9°
C12	C13	C14	C15	90.0°	0.3°
C13	C12	B1	O4	90.0°	180.0°
C13	C12	B1	O5	90.0°	0.0°
C13	C12	C11	H11	90.0°	180.0°
C12	C13	C14	H16	90.0°	180.0°
C13	C14	C15	H16	90.0°	179.7°
C13	C14	C15	C10	90.0°	0.6°
C14	C13	C12	B1	90.0°	180.0°
C13	C14	C15	H18	90.0°	180.0°
C14	C15	C10	H18	90.0°	179.4°
C14	C15	C10	C9	90.0°	179.8°
C15	C14	C13	H14	90.0°	179.8°
C15	C10	C9	H6	90.0°	149.7°
C15	C10	C9	H9	90.0°	29.6°
C15	C10	C11	H11	90.0°	179.8°
C10	C15	C14	H16	90.0°	179.7°
C10	C9	H6	H9	90.0°	120.1°
C9	C10	C11	H11	90.0°	0.1°
C9	C10	C15	H18	90.0°	0.3°
C12	B1	O4	O5	90.0°	179.9°
B1	C12	C11	H11	90.0°	0.1°
B1	C12	C13	H14	90.0°	0.1°
C12	B1	O4	H20	90.0°	180.0°
C12	B1	O5	H21	90.0°	180.0°
O4	B1	O5	H21	90.0°	0.0°
O5	B1	O4	H20	90.0°	0.0°
H14	C13	C14	H16	90.0°	0.1°
H16	C14	C15	H18	90.0°	0.3°

Release date:	2021-01-27
Definition date:	2020-01-06
Last modified:	2021-03-01
Release status:	REL
Processing site:	PDBE
Derived from:	6TUC