NKU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	N2	doub	1.29Å	1.30Å	Aromatic
N3	C10	sing	1.35Å	1.38Å	Aromatic
C11	C10	doub	1.40Å	1.39Å	Aromatic
C11	C12	sing	1.36Å	1.39Å	Aromatic
N2	N1	sing	1.40Å	1.36Å	Aromatic
C10	C15	sing	1.41Å	1.39Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
N1	C15	sing	1.37Å	1.36Å	Aromatic
N1	C9	sing	1.47Å	1.45Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C9	C8	sing	1.51Å	1.53Å
O	C8	doub	1.21Å	1.22Å
C8	N	sing	1.35Å	1.35Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
N	C1	sing	1.47Å	1.46Å
N	C	sing	1.47Å	1.46Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.51Å	1.51Å
C2	C7	doub	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C6	CL	sing	1.74Å	1.75Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C14	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	N3	C10	108.3°	110.3°
N3	N2	N1	108.9°	109.4°
N3	C10	C11	131.2°	133.1°
N3	C10	C15	108.6°	107.7°
C10	C11	C12	118.5°	119.9°
C11	C10	C15	120.0°	119.2°
C10	C11	H9	120.8°	120.0°
C11	C12	C13	121.1°	120.8°
C11	C12	H8	119.5°	119.6°
C12	C11	H9	120.8°	120.0°
N2	N1	C15	110.1°	106.5°
N2	N1	C9	120.5°	126.8°
C10	C15	N1	104.1°	106.1°
C10	C15	C14	122.0°	119.9°
C12	C13	C14	120.9°	120.5°
C12	C13	H4	119.6°	119.8°
C13	C12	H8	119.4°	119.6°
C15	N1	C9	129.4°	126.7°
N1	C15	C14	133.7°	134.0°
N1	C9	C8	111.4°	109.5°
N1	C9	H5	109.0°	109.5°
N1	C9	H6	109.0°	109.4°
C15	C14	C13	117.6°	119.6°
C15	C14	H7	121.2°	120.2°
C14	C13	H4	119.6°	119.7°
C13	C14	H7	121.2°	120.2°
C9	C8	O	120.5°	120.0°
C9	C8	N	117.6°	120.0°
C8	C9	H5	109.0°	109.5°
C8	C9	H6	109.0°	109.5°
O	C8	N	121.8°	120.0°
C8	N	C1	119.9°	120.0°
C8	N	C	124.9°	120.0°
C3	C4	C5	120.2°	120.0°
C4	C3	C2	120.8°	120.1°
C3	C4	H1	119.9°	120.0°
C4	C3	H15	119.6°	120.0°
C4	C5	C6	118.7°	120.0°
C5	C4	H1	119.9°	120.0°
C4	C5	H2	120.6°	120.1°
C3	C2	C1	120.6°	120.0°
C3	C2	C7	118.9°	120.0°
C2	C3	H15	119.6°	119.9°
C1	N	C	115.2°	120.0°
N	C1	C2	111.3°	109.4°
N	C1	H13	109.0°	109.4°
N	C1	H14	109.0°	109.5°
N	C	H10	109.5°	109.5°
N	C	H11	109.5°	109.5°
N	C	H12	109.4°	109.4°
C5	C6	C7	121.6°	120.0°
C5	C6	CL	119.4°	120.0°
C6	C5	H2	120.6°	119.9°
C1	C2	C7	120.4°	120.0°
C2	C1	H13	109.0°	109.5°
C2	C1	H14	109.0°	109.5°
C2	C7	C6	119.7°	120.0°
C2	C7	H3	120.2°	120.0°
C7	C6	CL	118.9°	120.0°
C6	C7	H3	120.2°	120.0°
H5	C9	H6	109.5°	109.5°
H10	C	H11	109.5°	109.6°
H10	C	H12	109.5°	109.4°
H11	C	H12	109.5°	109.5°
H13	C1	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	N3	C10	C11	175.0°	179.9°
N2	N3	C10	C15	0.2°	0.4°
N3	N2	N1	C15	0.5°	0.0°
N3	N2	N1	C9	177.1°	179.7°
N3	C10	C11	C15	174.8°	179.6°
N3	C10	C11	C12	174.0°	179.4°
C10	N3	N2	N1	0.4°	0.3°
N3	C10	C15	N1	0.1°	0.4°
N3	C10	C15	C14	175.7°	179.6°
N3	C10	C11	H9	6.1°	0.1°
C10	C11	C12	H9	180.0°	179.3°
C10	C11	C12	C13	0.6°	0.2°
C11	C10	C15	N1	176.0°	179.9°
C11	C10	C15	C14	0.1°	0.2°
C10	C11	C12	H8	179.3°	179.8°
C12	C11	C10	C15	0.8°	0.2°
C11	C12	C13	H8	180.0°	179.9°
C11	C12	C13	C14	0.2°	0.1°
C11	C12	C13	H4	179.8°	179.9°
N2	N1	C15	C10	0.4°	0.2°
N2	N1	C15	C9	177.4°	179.7°
N2	N1	C15	C14	174.7°	179.7°
N2	N1	C9	C8	97.4°	89.7°
N2	N1	C9	H5	142.4°	30.3°
N2	N1	C9	H6	23.0°	150.3°
C10	C15	N1	C14	175.2°	179.9°
C10	C15	N1	C9	177.0°	180.0°
C10	C15	C14	C13	0.7°	0.1°
C10	C15	C14	H7	179.3°	180.0°
C15	C10	C11	H9	179.2°	179.6°
C12	C13	C14	C15	0.9°	0.0°
C12	C13	C14	H4	180.0°	179.9°
C12	C13	C14	H7	179.1°	180.0°
C13	C12	C11	H9	179.3°	179.6°
N1	C15	C14	C13	173.7°	180.0°
C15	N1	C9	C8	85.5°	90.0°
C15	N1	C9	H5	34.8°	150.0°
C15	N1	C9	H6	154.2°	30.0°
N1	C15	C14	H7	6.3°	0.0°
C9	N1	C15	C14	7.8°	0.0°
N1	C9	C8	H5	120.3°	120.0°
N1	C9	C8	H6	120.3°	120.0°
N1	C9	C8	O	10.5°	0.0°
N1	C9	C8	N	168.3°	180.0°
N1	C9	H5	H6	119.1°	120.0°
C15	C14	C13	H7	180.0°	180.0°
C15	C14	C13	H4	179.1°	180.0°
C14	C13	C12	H8	179.8°	179.9°
C9	C8	O	N	178.8°	180.0°
C9	C8	N	C1	162.1°	180.0°
C9	C8	N	C	15.2°	0.1°
C8	C9	H5	H6	119.2°	120.0°
O	C8	N	C1	19.0°	0.0°
O	C8	N	C	163.7°	180.0°
O	C8	C9	H5	130.8°	120.0°
O	C8	C9	H6	109.7°	120.0°
C8	N	C1	C	177.5°	179.9°
C8	N	C1	C2	114.3°	90.0°
N	C8	C9	H5	48.1°	60.0°
N	C8	C9	H6	71.4°	60.1°
C8	N	C	H10	180.0°	89.9°
C8	N	C	H11	60.0°	150.0°
C8	N	C	H12	60.0°	30.0°
C8	N	C1	H13	5.9°	150.0°
C8	N	C1	H14	125.4°	30.0°
C3	C4	C5	H1	180.0°	179.6°
C4	C3	C2	H15	180.0°	179.9°
C3	C4	C5	C6	0.4°	0.1°
C4	C3	C2	C1	174.8°	179.9°
C4	C3	C2	C7	0.9°	0.0°
C3	C4	C5	H2	179.5°	180.0°
C5	C4	C3	C2	0.2°	0.1°
C4	C5	C6	H2	180.0°	180.0°
C4	C5	C6	C7	0.4°	0.0°
C4	C5	C6	CL	178.3°	180.0°
C5	C4	C3	H15	179.8°	180.0°
C3	C2	C1	N	69.4°	90.0°
C3	C2	C1	C7	175.6°	179.9°
C3	C2	C7	C6	1.7°	0.1°
C2	C3	C4	H1	179.8°	179.7°
C3	C2	C7	H3	178.3°	180.0°
C3	C2	C1	H13	50.9°	150.0°
C3	C2	C1	H14	170.3°	30.0°
N	C1	C2	H13	120.3°	119.9°
N	C1	C2	H14	120.3°	120.0°
N	C1	C2	C7	106.2°	90.1°
C1	N	C	H10	2.6°	90.0°
C1	N	C	H11	122.6°	30.1°
C1	N	C	H12	117.4°	150.0°
N	C1	H13	H14	119.2°	120.0°
C	N	C1	C2	63.2°	90.0°
N	C	H10	H11	120.0°	120.0°
N	C	H10	H12	120.0°	119.9°
N	C	H11	H12	120.0°	119.9°
C	N	C1	H13	176.5°	29.9°
C	N	C1	H14	57.1°	150.0°
C5	C6	C7	C2	1.5°	0.1°
C5	C6	C7	CL	178.7°	180.0°
C6	C5	C4	H1	179.5°	179.7°
C5	C6	C7	H3	178.5°	180.0°
C1	C2	C7	C6	173.9°	180.0°
C1	C2	C7	H3	6.0°	0.1°
C2	C1	H13	H14	119.2°	120.1°
C1	C2	C3	H15	5.3°	0.0°
C2	C7	C6	H3	180.0°	179.9°
C2	C7	C6	CL	177.2°	180.0°
C7	C2	C1	H13	133.5°	29.9°
C7	C2	C1	H14	14.0°	150.0°
C7	C2	C3	H15	179.1°	180.0°
C7	C6	C5	H2	179.6°	180.0°
CL	C6	C5	H2	1.7°	0.0°
CL	C6	C7	H3	2.8°	0.0°
H1	C4	C5	H2	0.5°	0.3°
H1	C4	C3	H15	0.2°	0.4°
H4	C13	C14	H7	0.9°	0.0°
H4	C13	C12	H8	0.2°	0.0°
H8	C12	C11	H9	0.7°	0.5°
H10	C	H11	H12	120.0°	120.0°

Release date:	2023-11-08
Definition date:	2023-08-16
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GEH