K3Y

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C3	doub	1.22Å	1.23Å
C3	N1	sing	1.35Å	1.40Å
C3	C2	sing	1.47Å	1.45Å
C2	C1	doub	1.38Å	1.37Å	Aromatic
C2	C4	sing	1.41Å	1.46Å	Aromatic
C1	N	sing	1.34Å	1.36Å	Aromatic
C6	C7	sing	1.53Å	1.53Å
C6	C5	sing	1.53Å	1.55Å
C4	C5	sing	1.51Å	1.52Å
C4	N2	doub	1.30Å	1.37Å	Aromatic
C9	C5	sing	1.53Å	1.53Å
C9	N3	sing	1.47Å	1.48Å
C8	C7	sing	1.53Å	1.54Å
C8	N3	sing	1.47Å	1.48Å
N	C	sing	1.46Å	1.44Å
N	N2	sing	1.40Å	1.37Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
N3	H3	sing	1.01Å	1.00Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.08Å	1.08Å
C9	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C3	N1	120.7°	120.0°
O	C3	C2	122.4°	120.0°
N1	C3	C2	116.9°	120.0°
C3	N1	H1	120.0°	120.0°
C3	N1	H2	120.0°	120.0°
C3	C2	C1	122.2°	126.4°
C3	C2	C4	130.9°	126.4°
C1	C2	C4	106.9°	107.2°
C2	C1	N	106.1°	107.4°
C2	C1	H15	127.0°	126.3°
C2	C4	C5	130.8°	126.0°
C2	C4	N2	108.2°	108.0°
C1	N	C	123.7°	125.8°
C1	N	N2	114.0°	108.5°
N	C1	H15	126.9°	126.3°
C7	C6	C5	109.0°	109.2°
C6	C7	C8	109.2°	109.3°
C7	C6	H6	109.6°	109.5°
C7	C6	H7	109.6°	109.5°
C6	C7	H8	109.5°	109.5°
C6	C7	H9	109.5°	109.5°
C6	C5	C4	115.5°	109.5°
C6	C5	C9	105.5°	109.3°
C6	C5	H5	107.9°	109.5°
C5	C6	H6	109.6°	109.5°
C5	C6	H7	109.6°	109.5°
C5	C4	N2	121.0°	126.0°
C4	C5	C9	111.5°	109.5°
C4	C5	H5	108.2°	109.5°
C4	N2	N	104.8°	108.9°
C5	C9	N3	112.2°	109.5°
C9	C5	H5	108.1°	109.5°
C5	C9	H16	108.8°	109.5°
C5	C9	H17	108.8°	109.4°
C9	N3	C8	114.0°	111.2°
C9	N3	H3	108.3°	111.0°
N3	C9	H16	108.8°	109.5°
N3	C9	H17	108.8°	109.5°
C7	C8	N3	113.7°	109.5°
C8	C7	H8	109.5°	109.5°
C8	C7	H9	109.5°	109.5°
C7	C8	H10	108.4°	109.5°
C7	C8	H11	108.4°	109.4°
C8	N3	H3	108.3°	111.0°
N3	C8	H10	108.4°	109.5°
N3	C8	H11	108.4°	109.5°
C	N	N2	122.2°	125.8°
N	C	H12	109.5°	109.5°
N	C	H13	109.4°	109.5°
N	C	H14	109.5°	109.5°
H1	N1	H2	120.0°	120.0°
H6	C6	H7	109.4°	109.6°
H8	C7	H9	109.5°	109.6°
H10	C8	H11	109.5°	109.4°
H12	C	H13	109.5°	109.4°
H12	C	H14	109.5°	109.4°
H13	C	H14	109.5°	109.5°
H16	C9	H17	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C3	N1	C2	178.5°	180.0°
O	C3	C2	C1	86.3°	180.0°
O	C3	C2	C4	94.2°	0.0°
O	C3	N1	H1	0.0°	0.1°
O	C3	N1	H2	180.0°	179.7°
N1	C3	C2	C1	92.2°	0.1°
N1	C3	C2	C4	87.3°	180.0°
C3	N1	H1	H2	180.0°	179.8°
C3	C2	C1	C4	179.6°	180.0°
C3	C2	C1	N	179.3°	179.9°
C3	C2	C4	C5	0.4°	0.1°
C3	C2	C4	N2	179.2°	179.8°
C2	C3	N1	H1	178.5°	180.0°
C2	C3	N1	H2	1.5°	0.2°
C3	C2	C1	H15	0.6°	0.1°
C2	C1	N	H15	180.0°	179.8°
C1	C2	C4	C5	180.0°	180.0°
C1	C2	C4	N2	0.4°	0.3°
C2	C1	N	C	178.7°	179.8°
C2	C1	N	N2	0.2°	0.0°
C4	C2	C1	N	0.3°	0.2°
C2	C4	C5	C6	9.3°	119.8°
C2	C4	C5	N2	179.6°	179.7°
C2	C4	C5	C9	111.0°	120.4°
C2	C4	N2	N	0.3°	0.3°
C2	C4	C5	H5	130.3°	0.3°
C4	C2	C1	H15	179.7°	180.0°
C1	N	N2	C4	0.1°	0.2°
C1	N	C	N2	178.8°	179.8°
C1	N	C	H12	178.8°	90.2°
C1	N	C	H13	58.8°	29.8°
C1	N	C	H14	61.2°	149.8°
C7	C6	C5	H6	120.0°	119.9°
C7	C6	C5	H7	120.0°	119.9°
C7	C6	C5	C4	170.9°	177.6°
C7	C6	C5	C9	65.6°	57.7°
C6	C7	C8	H8	120.0°	119.9°
C6	C7	C8	H9	119.9°	119.9°
C6	C7	C8	N3	50.2°	59.2°
C7	C6	C5	H5	49.7°	62.3°
C7	C6	H6	H7	120.2°	120.2°
C6	C7	H8	H9	120.1°	120.1°
C6	C7	C8	H10	70.4°	179.2°
C6	C7	C8	H11	170.8°	60.9°
C6	C5	C4	C9	120.3°	119.8°
C6	C5	C4	H5	121.0°	120.1°
C6	C5	C4	N2	170.2°	59.8°
C6	C5	C9	H5	115.2°	120.0°
C6	C5	C9	N3	61.3°	59.2°
C5	C6	C7	C8	60.6°	57.6°
C5	C6	H6	H7	120.2°	120.1°
C5	C6	C7	H8	179.4°	177.6°
C5	C6	C7	H9	59.3°	62.3°
C6	C5	C9	H16	178.2°	60.9°
C6	C5	C9	H17	59.1°	179.2°
C4	C5	C9	H5	118.8°	120.1°
C4	C5	C9	N3	172.7°	179.1°
C5	C4	N2	N	179.9°	180.0°
C4	C5	C6	H6	50.9°	57.7°
C4	C5	C6	H7	69.2°	62.5°
C4	C5	C9	H16	52.2°	59.1°
C4	C5	C9	H17	66.9°	60.9°
N2	C4	C5	C9	69.5°	60.0°
C4	N2	N	C	179.0°	180.0°
N2	C4	C5	H5	49.2°	180.0°
C5	C9	N3	H16	120.4°	120.0°
C5	C9	N3	H17	120.4°	120.0°
C5	C9	N3	C8	53.1°	61.8°
C5	C9	N3	H3	67.6°	62.3°
C9	C5	C6	H6	174.5°	62.2°
C9	C5	C6	H7	54.4°	177.6°
C5	C9	H16	H17	118.7°	119.9°
C9	N3	C8	C7	46.7°	61.8°
C9	N3	C8	H3	120.7°	124.1°
N3	C9	C5	H5	53.9°	60.7°
C9	N3	C8	H10	73.9°	178.2°
C9	N3	C8	H11	167.3°	58.2°
N3	C9	H16	H17	118.7°	120.0°
C7	C8	N3	H10	120.6°	120.0°
C7	C8	N3	H11	120.6°	120.0°
C7	C8	N3	H3	74.0°	62.4°
C8	C7	C6	H6	179.4°	62.2°
C8	C7	C6	H7	59.3°	177.5°
C8	C7	H8	H9	120.1°	120.1°
C7	C8	H10	H11	118.1°	119.9°
N3	C8	C7	H8	170.1°	179.1°
N3	C8	C7	H9	69.7°	60.7°
N3	C8	H10	H11	118.1°	120.0°
C8	N3	C9	H16	173.5°	58.2°
C8	N3	C9	H17	67.3°	178.2°
N	C	H12	H13	120.0°	120.0°
N	C	H12	H14	120.0°	120.0°
N	C	H13	H14	120.0°	120.1°
C	N	C1	H15	1.3°	0.0°
N2	N	C	H12	0.0°	90.0°
N2	N	C	H13	120.0°	150.0°
N2	N	C	H14	120.0°	30.0°
N2	N	C1	H15	179.9°	179.8°
H3	N3	C8	H10	165.4°	57.7°
H3	N3	C8	H11	46.6°	177.6°
H3	N3	C9	H16	52.9°	177.6°
H3	N3	C9	H17	172.0°	57.6°
H5	C5	C6	H6	70.2°	177.8°
H5	C5	C6	H7	169.7°	57.6°
H5	C5	C9	H16	66.6°	179.2°
H5	C5	C9	H17	174.3°	59.3°
H6	C6	C7	H8	59.5°	57.7°
H6	C6	C7	H9	60.6°	177.8°
H7	C6	C7	H8	60.7°	62.6°
H7	C6	C7	H9	179.2°	57.6°
H8	C7	C8	H10	49.5°	60.9°
H8	C7	C8	H11	69.2°	59.0°
H9	C7	C8	H10	169.6°	59.3°
H9	C7	C8	H11	50.9°	179.2°
H12	C	H13	H14	120.0°	119.9°

Release date:	2018-12-19
Definition date:	2018-10-25
Last modified:	2018-12-14
Release status:	REL
Processing site:	RCSB
Derived from:	5QKA