KXC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C5	sing	1.51Å	1.53Å
C5	C6	doub	1.36Å	1.37Å	Aromatic
C5	C12	sing	1.39Å	1.37Å	Aromatic
C6	C7	sing	1.41Å	1.40Å	Aromatic
C12	C11	doub	1.36Å	1.39Å	Aromatic
C7	N2	sing	1.34Å	1.33Å	Aromatic
C7	C10	doub	1.42Å	1.43Å	Aromatic
N2	C8	doub	1.31Å	1.31Å	Aromatic
C11	C10	sing	1.41Å	1.40Å	Aromatic
C10	N3	sing	1.34Å	1.34Å	Aromatic
C8	C9	sing	1.40Å	1.36Å	Aromatic
N3	C9	doub	1.31Å	1.31Å	Aromatic
C11	H1	sing	1.08Å	1.08Å
C12	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C4	N1	sing	1.47Å	14.89Å
N1	C1	sing	1.47Å	0.00Å
C1	C2	sing	1.53Å	0.00Å
C2	N4	sing	1.47Å	0.00Å
N4	C3	sing	1.47Å	0.00Å
N4	C13	sing	1.47Å	0.00Å
N1	H5	sing	1.01Å	0.00Å
C1	H9	sing	1.09Å	0.00Å
C1	H10	sing	1.09Å	0.00Å
C2	H11	sing	1.09Å	0.00Å
C2	H12	sing	1.09Å	0.00Å
C3	H13	sing	1.09Å	0.00Å
C3	H14	sing	1.09Å	0.00Å
C3	H15	sing	1.09Å	0.00Å
C13	H16	sing	1.09Å	0.00Å
C13	H17	sing	1.09Å	0.00Å
C13	H18	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C5	C6	120.3°	119.5°
C4	C5	C12	120.3°	119.5°
C5	C4	H3	103.1°	109.5°
C5	C4	H4	103.1°	109.5°
C5	C4	N1	133.9°	109.5°
C6	C5	C12	119.4°	121.0°
C5	C6	C7	121.2°	119.7°
C5	C6	H6	119.4°	120.1°
C5	C12	C11	121.8°	121.0°
C5	C12	H2	119.1°	119.6°
C6	C7	N2	123.2°	121.1°
C6	C7	C10	119.3°	119.4°
C7	C6	H6	119.4°	120.2°
C12	C11	C10	120.3°	119.7°
C12	C11	H1	119.9°	120.2°
C11	C12	H2	119.1°	119.5°
N2	C7	C10	117.5°	119.5°
C7	N2	C8	121.5°	119.7°
C7	C10	C11	118.1°	119.3°
C7	C10	N3	118.9°	119.6°
N2	C8	C9	120.6°	120.7°
N2	C8	H7	119.7°	119.7°
C11	C10	N3	123.1°	121.1°
C10	C11	H1	119.9°	120.1°
C10	N3	C9	121.0°	119.7°
C8	C9	N3	120.4°	120.7°
C9	C8	H7	119.7°	119.6°
C8	C9	H8	119.8°	119.7°
N3	C9	H8	119.8°	119.6°
H3	C4	H4	109.5°	109.4°
H3	C4	N1	103.0°	109.5°
H4	C4	N1	103.0°	109.5°
C4	N1	C1	90.0°	111.0°
C4	N1	H5	90.0°	111.0°
N1	C1	C2	90.0°	109.5°
C1	N1	H5	90.0°	111.0°
N1	C1	H9	90.0°	109.5°
N1	C1	H10	90.0°	109.5°
C1	C2	N4	90.0°	109.5°
C2	C1	H9	90.0°	109.5°
C2	C1	H10	90.0°	109.5°
C1	C2	H11	90.0°	109.4°
C1	C2	H12	90.0°	109.5°
C2	N4	C3	90.0°	111.0°
C2	N4	C13	90.0°	111.0°
N4	C2	H11	90.0°	109.5°
N4	C2	H12	90.0°	109.5°
C3	N4	C13	90.0°	110.9°
N4	C3	H13	90.0°	109.5°
N4	C3	H14	90.0°	109.5°
N4	C3	H15	90.0°	109.5°
N4	C13	H16	90.0°	109.5°
N4	C13	H17	90.0°	109.5°
N4	C13	H18	90.0°	109.5°
H9	C1	H10	90.0°	109.4°
H11	C2	H12	90.0°	109.5°
H13	C3	H14	90.0°	109.5°
H13	C3	H15	90.0°	109.5°
H14	C3	H15	90.0°	109.4°
H16	C13	H17	90.0°	109.5°
H16	C13	H18	90.0°	109.4°
H17	C13	H18	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C5	C6	C12	179.8°	179.9°
C4	C5	C6	C7	179.9°	179.8°
C4	C5	C12	C11	180.0°	180.0°
C4	C5	C12	H2	0.1°	0.1°
C5	C4	H3	H4	109.2°	120.0°
C5	C4	H3	N1	141.7°	120.0°
C5	C4	H4	N1	141.7°	120.0°
C4	C5	C6	H6	0.1°	0.1°
C5	C4	N1	C1	90.0°	180.0°
C5	C4	N1	H5	90.0°	56.0°
C5	C6	C7	H6	180.0°	179.7°
C6	C5	C12	C11	0.1°	0.1°
C5	C6	C7	N2	180.0°	180.0°
C5	C6	C7	C10	0.1°	0.5°
C6	C5	C12	H2	179.9°	180.0°
C6	C5	C4	H3	59.0°	150.0°
C6	C5	C4	H4	54.9°	30.0°
C6	C5	C4	N1	177.9°	90.0°
C12	C5	C6	C7	0.1°	0.3°
C5	C12	C11	H2	180.0°	180.0°
C5	C12	C11	C10	0.0°	0.0°
C5	C12	C11	H1	180.0°	180.0°
C12	C5	C4	H3	121.1°	30.0°
C12	C5	C4	H4	125.0°	149.9°
C12	C5	C6	H6	179.9°	180.0°
C12	C5	C4	N1	1.9°	90.1°
C6	C7	N2	C10	179.9°	179.5°
C6	C7	N2	C8	179.8°	179.9°
C6	C7	C10	C11	0.2°	0.5°
C6	C7	C10	N3	179.8°	179.8°
C12	C11	C10	C7	0.1°	0.3°
C12	C11	C10	H1	180.0°	180.0°
C12	C11	C10	N3	179.8°	180.0°
N2	C7	C10	C11	179.9°	180.0°
N2	C7	C10	N3	0.3°	0.2°
C7	N2	C8	C9	0.3°	0.8°
N2	C7	C6	H6	0.1°	0.3°
C7	N2	C8	H7	179.7°	180.0°
C10	C7	N2	C8	0.3°	0.5°
C7	C10	C11	N3	179.6°	179.7°
C7	C10	N3	C9	0.3°	0.2°
C7	C10	C11	H1	179.9°	179.7°
C10	C7	C6	H6	180.0°	179.8°
N2	C8	C9	H7	180.0°	179.1°
N2	C8	C9	N3	0.2°	0.8°
N2	C8	C9	H8	179.8°	179.2°
C11	C10	N3	C9	179.9°	180.0°
C10	C11	C12	H2	180.0°	180.0°
C10	N3	C9	C8	0.2°	0.5°
N3	C10	C11	H1	0.2°	0.0°
C10	N3	C9	H8	179.8°	179.5°
C8	C9	N3	H8	180.0°	180.0°
N3	C9	C8	H7	179.8°	179.9°
H1	C11	C12	H2	0.0°	0.0°
H3	C4	H4	N1	109.1°	120.0°
H3	C4	N1	C1	90.0°	60.0°
H3	C4	N1	H5	90.0°	176.1°
H4	C4	N1	C1	90.0°	60.0°
H4	C4	N1	H5	90.0°	64.0°
H7	C8	C9	H8	0.2°	0.1°
C4	N1	C1	H5	90.0°	124.0°
C4	N1	C1	C2	90.0°	180.0°
C4	N1	C1	H9	90.0°	60.0°
C4	N1	C1	H10	90.0°	60.0°
N1	C1	C2	H9	90.0°	120.0°
N1	C1	C2	H10	90.0°	120.0°
N1	C1	C2	N4	90.0°	180.0°
N1	C1	H9	H10	90.0°	120.0°
N1	C1	C2	H11	90.0°	60.0°
N1	C1	C2	H12	90.0°	60.0°
C1	C2	N4	H11	90.0°	119.9°
C1	C2	N4	H12	90.0°	120.1°
C1	C2	N4	C3	90.0°	170.0°
C1	C2	N4	C13	90.0°	66.1°
C2	C1	N1	H5	90.0°	56.1°
C2	C1	H9	H10	90.0°	120.0°
C1	C2	H11	H12	90.0°	120.0°
C2	N4	C3	C13	90.0°	123.9°
N4	C2	C1	H9	90.0°	60.1°
N4	C2	C1	H10	90.0°	59.9°
N4	C2	H11	H12	90.0°	120.1°
C2	N4	C3	H13	90.0°	59.9°
C2	N4	C3	H14	90.0°	180.0°
C2	N4	C3	H15	90.0°	60.0°
C2	N4	C13	H16	90.0°	60.0°
C2	N4	C13	H17	90.0°	180.0°
C2	N4	C13	H18	90.0°	59.9°
C3	N4	C2	H11	90.0°	50.1°
C3	N4	C2	H12	90.0°	69.9°
N4	C3	H13	H14	90.0°	120.1°
N4	C3	H13	H15	90.0°	120.0°
N4	C3	H14	H15	90.0°	120.0°
C3	N4	C13	H16	90.0°	176.1°
C3	N4	C13	H17	90.0°	56.1°
C3	N4	C13	H18	90.0°	64.0°
C13	N4	C2	H11	90.0°	174.0°
C13	N4	C2	H12	90.0°	54.0°
C13	N4	C3	H13	90.0°	64.0°
C13	N4	C3	H14	90.0°	56.0°
C13	N4	C3	H15	90.0°	176.0°
N4	C13	H16	H17	90.0°	120.0°
N4	C13	H16	H18	90.0°	120.0°
N4	C13	H17	H18	90.0°	120.0°
H5	N1	C1	H9	90.0°	176.1°
H5	N1	C1	H10	90.0°	64.0°
H9	C1	C2	H11	90.0°	180.0°
H9	C1	C2	H12	90.0°	60.0°
H10	C1	C2	H11	90.0°	60.0°
H10	C1	C2	H12	90.0°	180.0°
H13	C3	H14	H15	90.0°	120.0°
H16	C13	H17	H18	90.0°	120.0°

Release date:	2022-05-25
Definition date:	2022-02-17
Last modified:	2022-05-20
Release status:	REL
Processing site:	RCSB
Derived from:	7TZT