K5U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C2	doub	1.22Å	1.23Å
C3	N1	sing	1.46Å	1.46Å
C2	N1	sing	1.35Å	1.34Å
C2	C1	sing	1.47Å	1.48Å
C9	C1	doub	1.35Å	1.36Å	Aromatic
C9	S	sing	1.76Å	1.73Å	Aromatic
C1	N	sing	1.34Å	1.39Å	Aromatic
N	C	doub	1.29Å	1.31Å	Aromatic
S	C	sing	1.76Å	1.74Å	Aromatic
C	N3	sing	1.38Å	1.35Å
N3	C10	sing	1.40Å	1.42Å
C15	C10	doub	1.39Å	1.40Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.39Å	1.40Å	Aromatic
C14	C13	doub	1.38Å	1.38Å	Aromatic
C11	CL	sing	1.74Å	1.74Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C3	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
N1	H6	sing	0.97Å	1.00Å
N3	H7	sing	0.97Å	1.00Å
C12	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å
C3	C4	sing	1.51Å	27.69Å
C4	N2	sing	1.32Å	0.00Å	Aromatic
N2	C6	doub	1.32Å	0.00Å	Aromatic
C6	C7	sing	1.38Å	0.00Å	Aromatic
C7	C8	doub	1.39Å	0.00Å	Aromatic
C8	C16	sing	1.39Å	0.00Å	Aromatic
C16	C4	doub	1.38Å	0.00Å	Aromatic
C6	H3	sing	1.08Å	0.00Å
C7	H4	sing	1.08Å	0.00Å
C8	H5	sing	1.08Å	0.00Å
C16	H13	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C2	N1	122.9°	120.0°
O	C2	C1	121.3°	120.0°
C3	N1	C2	122.8°	120.0°
N1	C3	H1	100.4°	109.5°
N1	C3	H2	100.4°	109.5°
C3	N1	H6	118.6°	120.1°
N1	C3	C4	143.6°	109.5°
N1	C2	C1	115.8°	120.0°
C2	N1	H6	118.6°	119.9°
C2	C1	C9	124.3°	122.5°
C2	C1	N	120.0°	122.5°
C1	C9	S	110.4°	108.2°
C9	C1	N	115.7°	115.0°
C1	C9	H12	124.8°	125.8°
C9	S	C	88.4°	90.2°
S	C9	H12	124.8°	125.9°
C1	N	C	109.6°	116.9°
N	C	S	115.8°	109.6°
N	C	N3	121.4°	125.2°
S	C	N3	121.5°	125.2°
C	N3	C10	129.4°	120.0°
C	N3	H7	115.3°	120.0°
N3	C10	C15	123.2°	120.1°
N3	C10	C11	118.4°	120.1°
C10	N3	H7	115.3°	120.0°
C10	C15	C14	120.4°	120.0°
C15	C10	C11	118.2°	119.8°
C10	C15	H11	119.8°	120.0°
C15	C14	C13	120.3°	120.1°
C15	C14	H10	119.8°	119.9°
C14	C15	H11	119.8°	120.1°
C10	C11	CL	119.6°	120.0°
C10	C11	C12	121.4°	119.9°
C14	C13	C12	120.3°	120.2°
C14	C13	H9	119.9°	119.9°
C13	C14	H10	119.8°	120.0°
CL	C11	C12	118.4°	120.1°
C11	C12	C13	119.3°	120.1°
C11	C12	H8	120.4°	120.0°
C13	C12	H8	120.3°	119.9°
C12	C13	H9	119.8°	119.9°
H1	C3	H2	109.5°	109.5°
H1	C3	C4	100.4°	109.4°
H2	C3	C4	100.4°	109.4°
C3	C4	N2	90.0°	119.6°
C3	C4	C16	90.0°	119.6°
C4	N2	C6	90.0°	121.7°
N2	C4	C16	90.0°	120.7°
N2	C6	C7	90.0°	120.8°
N2	C6	H3	90.0°	119.6°
C6	C7	C8	90.0°	119.1°
C7	C6	H3	90.0°	119.6°
C6	C7	H4	90.0°	120.4°
C7	C8	C16	90.0°	118.4°
C8	C7	H4	90.0°	120.4°
C7	C8	H5	90.0°	120.8°
C8	C16	C4	90.0°	119.2°
C16	C8	H5	90.0°	120.8°
C8	C16	H13	90.0°	120.4°
C4	C16	H13	90.0°	120.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C2	N1	C3	5.1°	0.0°
O	C2	N1	C1	179.0°	179.9°
O	C2	C1	C9	0.9°	0.3°
O	C2	C1	N	178.8°	180.0°
O	C2	N1	H6	174.9°	179.9°
C3	N1	C2	H6	180.0°	180.0°
C3	N1	C2	C1	175.9°	180.0°
N1	C3	H1	H2	105.0°	120.1°
N1	C3	H1	C4	149.9°	120.0°
N1	C3	H2	C4	149.9°	120.0°
N1	C3	C4	N2	90.0°	85.0°
N1	C3	C4	C16	90.0°	94.7°
N1	C2	C1	C9	178.2°	179.7°
N1	C2	C1	N	0.2°	0.1°
C2	N1	C3	H1	111.3°	60.0°
C2	N1	C3	H2	0.9°	60.0°
C2	N1	C3	C4	124.8°	180.0°
C2	C1	C9	N	178.1°	179.7°
C2	C1	C9	S	178.0°	179.7°
C2	C1	N	C	179.7°	180.0°
C1	C2	N1	H6	4.1°	0.0°
C2	C1	C9	H12	2.0°	0.3°
C1	C9	S	H12	180.0°	180.0°
C9	C1	N	C	2.2°	0.3°
C1	C9	S	C	1.6°	0.2°
S	C9	C1	N	0.1°	0.0°
C9	S	C	N	3.1°	0.4°
C9	S	C	N3	163.9°	180.0°
C1	N	C	S	3.5°	0.5°
C1	N	C	N3	163.5°	179.9°
N	C1	C9	H12	179.9°	180.0°
N	C	S	N3	167.0°	179.7°
N	C	N3	C10	12.7°	174.2°
N	C	N3	H7	167.3°	5.8°
S	C	N3	C10	179.0°	6.2°
S	C	N3	H7	1.0°	173.8°
C	S	C9	H12	178.4°	179.8°
C	N3	C10	H7	180.0°	180.0°
C	N3	C10	C15	20.8°	41.0°
C	N3	C10	C11	164.9°	138.4°
N3	C10	C15	C11	174.2°	179.4°
N3	C10	C15	C14	174.9°	180.0°
N3	C10	C11	CL	12.6°	0.3°
N3	C10	C11	C12	175.6°	180.0°
N3	C10	C15	H11	5.1°	0.5°
C10	C15	C14	H11	180.0°	179.5°
C10	C15	C14	C13	0.2°	0.2°
C15	C10	C11	CL	172.9°	179.7°
C15	C10	C11	C12	1.1°	0.6°
C15	C10	N3	H7	159.2°	138.9°
C10	C15	C14	H10	179.8°	179.7°
C14	C15	C10	C11	0.7°	0.5°
C15	C14	C13	H10	180.0°	180.0°
C15	C14	C13	C12	0.7°	0.0°
C15	C14	C13	H9	179.3°	180.0°
C10	C11	CL	C12	172.0°	179.7°
C10	C11	C12	C13	0.7°	0.3°
C11	C10	N3	H7	15.1°	41.6°
C10	C11	C12	H8	179.3°	179.7°
C11	C10	C15	H11	179.4°	180.0°
C14	C13	C12	C11	0.2°	0.0°
C14	C13	C12	H9	180.0°	180.0°
C14	C13	C12	H8	179.8°	180.0°
C13	C14	C15	H11	179.8°	179.7°
CL	C11	C12	C13	172.6°	180.0°
CL	C11	C12	H8	7.4°	0.1°
C11	C12	C13	H8	180.0°	179.9°
C11	C12	C13	H9	179.8°	180.0°
C12	C13	C14	H10	179.3°	180.0°
H1	C3	H2	C4	105.0°	119.9°
H1	C3	N1	H6	68.7°	120.0°
H1	C3	C4	N2	90.0°	155.0°
H1	C3	C4	C16	90.0°	25.4°
H2	C3	N1	H6	179.1°	119.9°
H2	C3	C4	N2	90.0°	35.1°
H2	C3	C4	C16	90.0°	145.3°
H6	N1	C3	C4	55.2°	0.0°
H8	C12	C13	H9	0.2°	0.0°
H9	C13	C14	H10	0.7°	0.0°
H10	C14	C15	H11	0.2°	0.2°
C3	C4	N2	C16	90.0°	179.6°
C3	C4	N2	C6	90.0°	179.9°
C3	C4	C16	C8	90.0°	179.8°
C3	C4	C16	H13	90.0°	0.3°
C4	N2	C6	C7	90.0°	0.0°
N2	C4	C16	C8	90.0°	0.6°
C4	N2	C6	H3	90.0°	179.9°
N2	C4	C16	H13	90.0°	180.0°
N2	C6	C7	H3	90.0°	180.0°
N2	C6	C7	C8	90.0°	0.0°
C6	N2	C4	C16	90.0°	0.3°
N2	C6	C7	H4	90.0°	180.0°
C6	C7	C8	H4	90.0°	179.9°
C6	C7	C8	C16	90.0°	0.3°
C6	C7	C8	H5	90.0°	180.0°
C7	C8	C16	H5	90.0°	179.7°
C7	C8	C16	C4	90.0°	0.6°
C8	C7	C6	H3	90.0°	179.9°
C7	C8	C16	H13	90.0°	180.0°
C8	C16	C4	H13	90.0°	179.4°
C16	C8	C7	H4	90.0°	179.8°
C4	C16	C8	H5	90.0°	179.7°
H3	C6	C7	H4	90.0°	0.0°
H4	C7	C8	H5	90.0°	0.0°
H5	C8	C16	H13	90.0°	0.3°

Release date:	2022-11-16
Definition date:	2022-05-19
Last modified:	2022-11-11
Release status:	REL
Processing site:	PDBE
Derived from:	7ZWT