1UK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C14	sing	1.40Å	1.33Å
F2	C14	sing	1.40Å	1.33Å
C14	F	sing	1.40Å	1.33Å
C14	C12	sing	1.51Å	1.51Å
C12	C11	doub	1.39Å	1.47Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
N4	C11	sing	1.39Å	1.34Å
C11	N3	sing	1.32Å	1.35Å	Aromatic
C13	C9	doub	1.40Å	1.39Å	Aromatic
N3	C10	doub	1.32Å	1.34Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C9	C5	sing	1.48Å	1.49Å
C4	C5	doub	1.36Å	1.40Å	Aromatic
C4	N1	sing	1.36Å	1.39Å	Aromatic
O	C1	doub	1.21Å	1.23Å
C5	C6	sing	1.41Å	1.45Å	Aromatic
C3	N1	sing	1.37Å	1.38Å	Aromatic
C3	C2	doub	1.36Å	1.41Å	Aromatic
N1	C8	sing	1.37Å	1.44Å	Aromatic
C1	C	sing	1.51Å	1.50Å
C1	N	sing	1.35Å	1.37Å
C2	N	sing	1.40Å	1.39Å
C2	N2	sing	1.34Å	1.41Å	Aromatic
C6	C7	doub	1.36Å	1.35Å	Aromatic
C8	C7	sing	1.41Å	1.42Å	Aromatic
C8	N2	doub	1.33Å	1.33Å	Aromatic
N4	H1	sing	0.97Å	1.00Å
N4	H2	sing	0.97Å	1.00Å
C10	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.08Å	1.08Å
N	H9	sing	0.97Å	1.00Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C14	F2	105.0°	109.5°
F1	C14	F	106.3°	109.5°
F1	C14	C12	112.6°	109.5°
F2	C14	F	107.2°	109.5°
F2	C14	C12	112.7°	109.5°
F	C14	C12	112.6°	109.5°
C14	C12	C11	126.1°	120.4°
C14	C12	C13	116.6°	120.4°
C11	C12	C13	117.2°	119.2°
C12	C11	N4	121.5°	119.6°
C12	C11	N3	120.4°	120.9°
C12	C13	C9	121.0°	118.4°
C12	C13	H4	119.5°	120.8°
N4	C11	N3	118.0°	119.5°
C11	N4	H1	109.5°	120.0°
C11	N4	H2	109.4°	120.0°
C11	N3	C10	119.6°	121.7°
C13	C9	C10	117.7°	119.1°
C13	C9	C5	120.4°	120.4°
C9	C13	H4	119.5°	120.8°
N3	C10	C9	124.0°	120.7°
N3	C10	H3	118.0°	119.7°
C10	C9	C5	121.6°	120.5°
C9	C10	H3	118.0°	119.7°
C9	C5	C4	120.9°	120.0°
C9	C5	C6	120.6°	120.0°
C5	C4	N1	118.8°	120.5°
C4	C5	C6	118.4°	120.0°
C5	C4	H5	120.6°	119.8°
C4	N1	C3	130.4°	132.4°
C4	N1	C8	122.0°	120.6°
N1	C4	H5	120.6°	119.7°
O	C1	C	122.2°	120.0°
O	C1	N	122.3°	120.0°
C5	C6	C7	123.3°	119.6°
C5	C6	H6	118.3°	120.2°
N1	C3	C2	105.3°	107.1°
C3	N1	C8	107.5°	107.0°
N1	C3	H8	127.4°	126.4°
C3	C2	N	131.4°	125.7°
C3	C2	N2	111.1°	108.5°
C2	C3	H8	127.4°	126.5°
N1	C8	C7	118.8°	119.8°
N1	C8	N2	110.7°	108.2°
C	C1	N	115.4°	120.0°
C1	C	H10	109.5°	109.4°
C1	C	H11	109.5°	109.5°
C1	C	H12	109.5°	109.5°
C1	N	C2	129.1°	120.0°
C1	N	H9	115.5°	120.0°
N	C2	N2	117.5°	125.8°
C2	N	H9	115.4°	120.1°
C2	N2	C8	105.4°	109.2°
C6	C7	C8	118.6°	119.5°
C7	C6	H6	118.4°	120.2°
C6	C7	H7	120.7°	120.3°
C7	C8	N2	130.4°	132.0°
C8	C7	H7	120.7°	120.2°
H1	N4	H2	109.5°	120.0°
H10	C	H11	109.5°	109.4°
H10	C	H12	109.5°	109.5°
H11	C	H12	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C14	F2	F	112.8°	120.0°
F1	C14	F2	C12	122.8°	120.0°
F1	C14	F	C12	123.7°	120.0°
F1	C14	C12	C11	18.6°	60.0°
F1	C14	C12	C13	158.6°	119.7°
F2	C14	F	C12	124.4°	120.0°
F2	C14	C12	C11	137.1°	180.0°
F2	C14	C12	C13	40.2°	0.3°
F	C14	C12	C11	101.5°	60.0°
F	C14	C12	C13	81.2°	120.2°
C14	C12	C11	C13	177.3°	179.8°
C14	C12	C11	N4	6.3°	0.0°
C14	C12	C11	N3	175.2°	180.0°
C14	C12	C13	C9	175.4°	179.8°
C14	C12	C13	H4	4.7°	0.1°
C12	C11	N4	N3	178.5°	180.0°
C11	C12	C13	C9	2.2°	0.5°
C12	C11	N3	C10	0.6°	0.0°
C12	C11	N4	H1	178.6°	0.1°
C12	C11	N4	H2	61.4°	180.0°
C11	C12	C13	H4	177.8°	179.7°
C13	C12	C11	N4	176.4°	179.8°
C13	C12	C11	N3	2.1°	0.2°
C12	C13	C9	H4	180.0°	179.8°
C12	C13	C9	C10	0.8°	0.5°
C12	C13	C9	C5	172.5°	180.0°
N4	C11	N3	C10	178.0°	180.0°
C11	N4	H1	H2	120.0°	179.9°
C11	N3	C10	C9	1.0°	0.1°
N3	C11	N4	H1	0.0°	180.0°
N3	C11	N4	H2	120.0°	0.0°
C11	N3	C10	H3	179.1°	179.9°
C13	C9	C10	N3	0.9°	0.3°
C13	C9	C10	C5	173.2°	179.5°
C13	C9	C5	C4	16.9°	115.3°
C13	C9	C5	C6	163.8°	65.0°
C13	C9	C10	H3	179.2°	179.8°
N3	C10	C9	H3	180.0°	179.9°
N3	C10	C9	C5	174.1°	179.8°
C10	C9	C5	C4	170.1°	65.2°
C10	C9	C5	C6	9.3°	114.5°
C10	C9	C13	H4	179.2°	179.6°
C9	C5	C4	C6	179.3°	179.7°
C9	C5	C4	N1	178.1°	180.0°
C9	C5	C6	C7	178.2°	179.9°
C5	C9	C10	H3	6.0°	0.3°
C5	C9	C13	H4	7.6°	0.2°
C9	C5	C4	H5	1.8°	0.1°
C9	C5	C6	H6	1.8°	0.0°
C5	C4	N1	H5	180.0°	179.9°
C5	C4	N1	C3	176.1°	179.9°
C5	C4	N1	C8	0.7°	0.1°
C4	C5	C6	C7	2.5°	0.3°
C4	C5	C6	H6	177.5°	179.6°
N1	C4	C5	C6	2.5°	0.3°
C4	N1	C3	C8	177.1°	179.9°
C4	N1	C3	C2	176.1°	180.0°
C4	N1	C8	C7	1.4°	0.2°
C4	N1	C8	N2	176.7°	180.0°
C4	N1	C3	H8	3.9°	0.1°
O	C1	C	N	177.1°	180.0°
O	C1	N	C2	6.3°	0.0°
O	C1	N	H9	173.8°	179.9°
O	C1	C	H10	0.0°	179.9°
O	C1	C	H11	120.0°	60.0°
O	C1	C	H12	120.0°	60.0°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.4°	0.0°
C6	C5	C4	H5	177.5°	179.8°
C5	C6	C7	H7	179.6°	180.0°
N1	C3	C2	H8	180.0°	179.9°
N1	C3	C2	N	177.5°	180.0°
N1	C3	C2	N2	1.0°	0.0°
C3	N1	C8	C7	178.8°	179.8°
C3	N1	C8	N2	0.7°	0.0°
C3	N1	C4	H5	3.9°	0.1°
C2	C3	N1	C8	1.0°	0.0°
C3	C2	N	C1	6.8°	0.0°
C3	C2	N	N2	178.4°	180.0°
C3	C2	N2	C8	0.6°	0.0°
C3	C2	N	H9	173.2°	179.9°
N1	C8	N2	C2	0.0°	0.0°
N1	C8	C7	C6	1.6°	0.3°
N1	C8	C7	N2	177.7°	179.8°
C8	N1	C4	H5	179.4°	180.0°
N1	C8	C7	H7	178.5°	179.8°
C8	N1	C3	H8	179.0°	180.0°
C	C1	N	C2	176.7°	180.0°
C	C1	N	H9	3.3°	0.1°
C1	C	H10	H11	120.0°	120.0°
C1	C	H10	H12	120.0°	120.0°
C1	C	H11	H12	120.0°	120.0°
C1	N	C2	H9	180.0°	179.9°
C1	N	C2	N2	174.8°	180.0°
N	C1	C	H10	177.1°	0.0°
N	C1	C	H11	62.9°	120.0°
N	C1	C	H12	57.0°	120.0°
N	C2	N2	C8	178.1°	180.0°
N	C2	C3	H8	2.5°	0.0°
C2	N2	C8	C7	177.9°	179.8°
N2	C2	C3	H8	179.0°	180.0°
N2	C2	N	H9	5.2°	0.1°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	N2	176.2°	180.0°
C8	C7	C6	H6	179.6°	179.9°
N2	C8	C7	H7	3.8°	0.0°
H6	C6	C7	H7	0.4°	0.1°
H10	C	H11	H12	120.0°	120.0°

Release date:	2013-07-17
Definition date:	2013-06-07
Last modified:	2013-07-12
Release status:	REL
Processing site:	RCSB
Derived from:	4KZC