KX9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C5	doub	1.32Å	1.34Å	Aromatic
N1	C4	sing	1.32Å	1.34Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.39Å	1.39Å	Aromatic
C6	C7	doub	1.39Å	1.39Å	Aromatic
C3	C7	sing	1.40Å	1.41Å	Aromatic
C3	N	sing	1.40Å	1.42Å
C7	N2	sing	1.40Å	1.43Å
CL	C15	sing	1.74Å	1.74Å
N	C2	sing	1.35Å	1.36Å
O	C2	doub	1.21Å	1.23Å
C2	C1	sing	1.51Å	1.53Å
N2	N3	sing	1.40Å	1.36Å	Aromatic
N2	C8	sing	1.36Å	1.36Å	Aromatic
C16	C15	doub	1.38Å	1.38Å	Aromatic
C16	C11	sing	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.38Å	Aromatic
N3	C10	doub	1.31Å	1.33Å	Aromatic
C1	C11	sing	1.51Å	1.52Å
C1	C	sing	1.53Å	1.53Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.35Å	1.37Å	Aromatic
C14	C13	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.40Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C1	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
N	H14	sing	0.97Å	1.00Å
C9	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	N1	C4	117.7°	121.9°
N1	C5	C6	124.3°	121.0°
N1	C5	H2	117.9°	119.5°
N1	C4	C3	123.1°	120.8°
N1	C4	H1	118.5°	119.6°
C5	C6	C7	117.7°	119.1°
C6	C5	H2	117.9°	119.5°
C5	C6	H3	121.1°	120.4°
C4	C3	C7	118.0°	118.9°
C4	C3	N	120.4°	120.5°
C3	C4	H1	118.4°	119.7°
C6	C7	C3	119.2°	118.2°
C6	C7	N2	118.4°	120.9°
C7	C6	H3	121.2°	120.5°
C7	C3	N	121.6°	120.5°
C3	C7	N2	122.4°	120.9°
C3	N	C2	126.4°	120.0°
C3	N	H14	116.8°	120.0°
C7	N2	N3	120.1°	126.1°
C7	N2	C8	128.0°	126.1°
CL	C15	C16	118.9°	120.1°
CL	C15	C14	119.3°	120.0°
N	C2	O	123.1°	120.0°
N	C2	C1	115.3°	120.0°
C2	N	H14	116.8°	119.9°
O	C2	C1	121.6°	120.0°
C2	C1	C11	107.5°	109.5°
C2	C1	C	114.2°	109.5°
C2	C1	H10	107.8°	109.5°
N3	N2	C8	111.8°	107.8°
N2	N3	C10	104.0°	108.3°
N2	C8	C9	106.9°	107.6°
N2	C8	H4	126.6°	126.2°
C15	C16	C11	119.7°	120.0°
C16	C15	C14	121.7°	119.9°
C15	C16	H9	120.2°	120.0°
C16	C11	C1	120.2°	120.0°
C16	C11	C12	118.9°	120.0°
C11	C16	H9	120.1°	120.0°
C15	C14	C13	118.6°	120.0°
C15	C14	H7	120.7°	120.0°
N3	C10	C9	112.4°	108.3°
N3	C10	H5	123.8°	125.8°
C11	C1	C	111.6°	109.5°
C1	C11	C12	120.7°	120.0°
C11	C1	H10	107.8°	109.5°
C	C1	H10	107.7°	109.4°
C1	C	H11	109.5°	109.5°
C1	C	H12	109.5°	109.5°
C1	C	H13	109.5°	109.5°
C11	C12	C13	120.7°	120.1°
C11	C12	H8	119.6°	120.0°
C8	C9	C10	105.0°	107.9°
C9	C8	H4	126.6°	126.1°
C8	C9	H15	127.5°	126.0°
C14	C13	C12	120.3°	120.0°
C14	C13	H6	119.8°	120.0°
C13	C14	H7	120.7°	120.0°
C9	C10	H5	123.8°	125.8°
C10	C9	H15	127.5°	126.0°
C12	C13	H6	119.9°	120.0°
C13	C12	H8	119.7°	120.0°
H11	C	H12	109.5°	109.5°
H11	C	H13	109.4°	109.5°
H12	C	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C5	C6	H2	180.0°	180.0°
C5	N1	C4	C3	0.1°	0.1°
N1	C5	C6	C7	0.0°	0.0°
C5	N1	C4	H1	179.9°	180.0°
N1	C5	C6	H3	179.9°	180.0°
C4	N1	C5	C6	0.4°	0.0°
N1	C4	C3	H1	180.0°	179.9°
N1	C4	C3	C7	0.5°	0.1°
N1	C4	C3	N	178.8°	179.9°
C4	N1	C5	H2	179.6°	180.0°
C5	C6	C7	H3	180.0°	180.0°
C5	C6	C7	C3	0.6°	0.0°
C5	C6	C7	N2	178.3°	180.0°
C4	C3	C7	C6	0.8°	0.1°
C4	C3	C7	N	179.3°	180.0°
C4	C3	C7	N2	178.0°	180.0°
C4	C3	N	C2	78.6°	25.9°
C4	C3	N	H14	101.4°	154.2°
C6	C7	C3	N2	178.8°	180.0°
C6	C7	C3	N	178.5°	180.0°
C6	C7	N2	N3	35.1°	174.6°
C6	C7	N2	C8	139.7°	5.4°
C7	C6	C5	H2	180.0°	180.0°
C7	C3	N	C2	102.1°	154.2°
C3	C7	N2	N3	146.1°	5.4°
C3	C7	N2	C8	39.2°	174.6°
C7	C3	C4	H1	179.5°	180.0°
C3	C7	C6	H3	179.4°	180.0°
C7	C3	N	H14	77.9°	25.8°
N	C3	C7	N2	2.7°	0.0°
C3	N	C2	H14	180.0°	180.0°
C3	N	C2	O	3.2°	3.9°
C3	N	C2	C1	175.0°	176.1°
N	C3	C4	H1	1.1°	0.0°
C7	N2	N3	C8	175.6°	180.0°
C7	N2	N3	C10	175.0°	180.0°
C7	N2	C8	C9	174.5°	180.0°
N2	C7	C6	H3	1.7°	0.0°
C7	N2	C8	H4	5.5°	0.0°
CL	C15	C16	C14	179.8°	179.9°
CL	C15	C16	C11	179.3°	179.7°
CL	C15	C14	C13	178.8°	180.0°
CL	C15	C14	H7	1.1°	0.0°
CL	C15	C16	H9	0.7°	0.1°
N	C2	O	C1	178.1°	180.0°
N	C2	C1	C11	166.6°	180.0°
N	C2	C1	C	69.0°	60.0°
N	C2	C1	H10	50.6°	60.0°
O	C2	C1	C11	11.6°	0.0°
O	C2	C1	C	112.8°	120.0°
O	C2	C1	H10	127.6°	120.0°
O	C2	N	H14	176.7°	176.2°
C2	C1	C11	C16	92.0°	120.0°
C2	C1	C11	C	126.0°	120.0°
C2	C1	C11	H10	115.9°	120.0°
C2	C1	C	H10	119.6°	120.0°
C2	C1	C11	C12	83.1°	59.7°
C2	C1	C	H11	180.0°	180.0°
C2	C1	C	H12	60.0°	60.0°
C2	C1	C	H13	60.0°	60.0°
C1	C2	N	H14	5.0°	3.8°
N3	N2	C8	C9	0.6°	0.0°
N2	N3	C10	C9	0.3°	0.0°
N3	N2	C8	H4	179.4°	180.0°
N2	N3	C10	H5	179.7°	180.0°
C8	N2	N3	C10	0.6°	0.0°
N2	C8	C9	H4	180.0°	180.0°
N2	C8	C9	C10	0.4°	0.0°
N2	C8	C9	H15	179.6°	180.0°
C15	C16	C11	H9	180.0°	179.8°
C15	C16	C11	C1	172.8°	180.0°
C15	C16	C11	C12	2.5°	0.2°
C16	C15	C14	C13	1.3°	0.0°
C16	C15	C14	H7	178.7°	180.0°
C11	C16	C15	C14	0.5°	0.2°
C16	C11	C1	C12	175.2°	179.8°
C16	C11	C1	C	142.0°	120.0°
C16	C11	C12	C13	2.6°	0.0°
C16	C11	C12	H8	177.4°	180.0°
C16	C11	C1	H10	23.9°	0.0°
C15	C14	C13	H7	180.0°	180.0°
C15	C14	C13	C12	1.2°	0.3°
C15	C14	C13	H6	178.8°	180.0°
C14	C15	C16	H9	179.5°	180.0°
N3	C10	C9	C8	0.1°	0.0°
N3	C10	C9	H5	180.0°	180.0°
N3	C10	C9	H15	179.9°	180.0°
C11	C1	C	H10	118.2°	120.0°
C1	C11	C12	C13	172.6°	179.8°
C1	C11	C12	H8	7.4°	0.3°
C1	C11	C16	H9	7.2°	0.2°
C11	C1	C	H11	57.8°	60.0°
C11	C1	C	H12	62.2°	60.0°
C11	C1	C	H13	177.8°	180.0°
C	C1	C11	C12	42.8°	60.3°
C1	C	H11	H12	120.0°	120.0°
C1	C	H11	H13	120.0°	120.0°
C1	C	H12	H13	120.0°	120.0°
C11	C12	C13	C14	0.7°	0.2°
C11	C12	C13	H8	180.0°	179.9°
C11	C12	C13	H6	179.3°	180.0°
C12	C11	C16	H9	177.5°	180.0°
C12	C11	C1	H10	160.9°	179.7°
C8	C9	C10	H15	180.0°	180.0°
C8	C9	C10	H5	179.9°	180.0°
C14	C13	C12	H6	180.0°	179.7°
C14	C13	C12	H8	179.3°	179.7°
C10	C9	C8	H4	179.6°	180.0°
C12	C13	C14	H7	178.8°	179.8°
H2	C5	C6	H3	0.1°	0.0°
H4	C8	C9	H15	0.4°	0.0°
H5	C10	C9	H15	0.1°	0.0°
H6	C13	C14	H7	1.2°	0.0°
H6	C13	C12	H8	0.7°	0.0°
H10	C1	C	H11	60.4°	60.0°
H10	C1	C	H12	179.6°	179.9°
H10	C1	C	H13	59.6°	60.0°
H11	C	H12	H13	120.0°	120.0°

Release date:	2023-11-08
Definition date:	2023-08-14
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GBM