CX3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C4	sing	1.46Å	1.49Å
N3	PT1	sing	2.00Å	2.04Å
C4	C3	sing	1.52Å	1.54Å
PT1	N2	sing	1.97Å	2.02Å
PT1	N1	sing	2.00Å	2.04Å
C3	N2	sing	1.50Å	1.47Å
C18	C17	doub	1.36Å	1.39Å	Aromatic
C18	C19	sing	1.40Å	1.39Å	Aromatic
C17	C16	sing	1.41Å	1.39Å	Aromatic
N2	C5	sing	1.53Å	1.48Å
N2	C2	sing	1.50Å	1.47Å
N1	C1	sing	1.46Å	1.49Å
C5	C6	sing	1.53Å	1.53Å
C19	C9	doub	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.41Å	1.38Å	Aromatic
C16	C10	sing	1.42Å	1.39Å	Aromatic
C15	C14	sing	1.36Å	1.39Å	Aromatic
C9	C10	sing	1.41Å	1.39Å	Aromatic
C9	C8	sing	1.48Å	1.49Å
C10	C11	doub	1.41Å	1.39Å	Aromatic
C14	C13	doub	1.40Å	1.39Å	Aromatic
O1	C8	doub	1.23Å	1.25Å
C2	C1	sing	1.51Å	1.54Å
C8	N4	sing	1.40Å	1.42Å
C11	C13	sing	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.48Å	1.49Å
N4	C12	sing	1.40Å	1.41Å
N4	C7	sing	1.49Å	1.47Å
C12	O2	doub	1.23Å	1.25Å
C6	C7	sing	1.53Å	1.53Å
C19	H1	sing	0.94Å	1.08Å
C18	H2	sing	0.94Å	1.08Å
C17	H3	sing	0.94Å	1.08Å
C15	H4	sing	0.94Å	1.08Å
C13	H5	sing	0.94Å	1.08Å
C14	H6	sing	0.94Å	1.08Å
C7	H7	sing	0.99Å	1.10Å
C7	H8	sing	0.99Å	1.10Å
C6	H9	sing	0.98Å	1.10Å
C6	H10	sing	0.98Å	1.10Å
C5	H11	sing	0.98Å	1.10Å
C5	H12	sing	0.98Å	1.10Å
C2	H13	sing	0.98Å	1.10Å
C2	H14	sing	0.98Å	1.10Å
C1	H15	sing	0.98Å	1.10Å
C1	H16	sing	0.98Å	1.10Å
C3	H17	sing	0.98Å	1.10Å
C3	H18	sing	0.98Å	1.10Å
C4	H19	sing	0.98Å	1.10Å
C4	H20	sing	0.98Å	1.10Å
N1	H21	sing	0.88Å	1.00Å
N3	H22	sing	0.88Å	1.00Å
H23	N1	sing	0.88Å	1.00Å
H24	N3	sing	0.88Å	1.00Å
CL1	PT1	sing	2.30Å	76.04Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	N3	PT1	107.7°	100.2°
N3	C4	C3	113.5°	113.1°
N3	C4	H19	108.5°	109.0°
N3	C4	H20	108.4°	108.9°
C4	N3	H22	109.9°	110.7°
C4	N3	H24	109.9°	111.1°
N3	PT1	N2	86.5°	86.8°
N3	PT1	N1	172.3°	173.6°
PT1	N3	H22	109.9°	114.7°
PT1	N3	H24	109.9°	112.5°
N3	PT1	CL1	35.2°	92.2°
C4	C3	N2	110.2°	114.8°
C4	C3	H17	109.3°	107.4°
C4	C3	H18	109.3°	108.4°
C3	C4	H19	108.5°	109.0°
C3	C4	H20	108.5°	109.0°
N2	PT1	N1	86.6°	89.1°
PT1	N2	C3	105.7°	99.9°
PT1	N2	C5	112.2°	109.8°
PT1	N2	C2	105.1°	106.0°
N2	PT1	CL1	106.6°	177.8°
PT1	N1	C1	107.4°	101.4°
PT1	N1	H21	110.0°	110.6°
PT1	N1	H23	110.0°	112.2°
N1	PT1	CL1	145.3°	92.1°
C3	N2	C5	109.7°	113.0°
C3	N2	C2	114.1°	113.9°
N2	C3	H17	109.3°	109.6°
N2	C3	H18	109.3°	109.3°
C17	C18	C19	120.4°	120.3°
C18	C17	C16	119.5°	121.1°
C17	C18	H2	119.8°	119.9°
C18	C17	H3	120.2°	119.5°
C18	C19	C9	120.1°	120.7°
C18	C19	H1	119.9°	119.4°
C19	C18	H2	119.8°	119.8°
C17	C16	C15	119.5°	123.1°
C17	C16	C10	120.4°	118.5°
C16	C17	H3	120.3°	119.3°
C5	N2	C2	110.0°	113.1°
N2	C5	C6	110.2°	119.3°
N2	C5	H11	109.3°	107.7°
N2	C5	H12	109.3°	108.1°
N2	C2	C1	110.6°	113.5°
N2	C2	H13	109.2°	110.0°
N2	C2	H14	109.2°	109.9°
N1	C1	C2	114.1°	111.5°
N1	C1	H15	108.3°	109.4°
N1	C1	H16	108.3°	109.5°
C1	N1	H21	110.0°	112.0°
C1	N1	H23	110.0°	111.3°
C5	C6	C7	113.4°	115.9°
C5	C6	H9	108.5°	108.7°
C5	C6	H10	108.5°	107.9°
C6	C5	H11	109.3°	107.5°
C6	C5	H12	109.3°	107.7°
C19	C9	C10	119.7°	119.6°
C19	C9	C8	120.0°	120.1°
C9	C19	H1	120.0°	119.9°
C15	C16	C10	120.1°	118.5°
C16	C15	C14	119.3°	121.1°
C16	C15	H4	120.4°	119.3°
C16	C10	C9	119.9°	119.8°
C16	C10	C11	120.1°	119.8°
C15	C14	C13	121.1°	120.4°
C14	C15	H4	120.4°	119.6°
C15	C14	H6	119.4°	119.9°
C10	C9	C8	120.3°	120.3°
C9	C10	C11	120.0°	120.4°
C9	C8	O1	119.8°	121.8°
C9	C8	N4	120.0°	117.5°
C10	C11	C13	119.8°	119.6°
C10	C11	C12	120.8°	120.3°
C14	C13	C11	119.5°	120.7°
C14	C13	H5	120.2°	119.5°
C13	C14	H6	119.5°	119.7°
O1	C8	N4	120.2°	120.7°
C1	C2	H13	109.2°	108.4°
C1	C2	H14	109.2°	107.9°
C2	C1	H15	108.3°	109.1°
C2	C1	H16	108.3°	109.1°
C8	N4	C12	119.2°	123.8°
C8	N4	C7	120.3°	118.0°
C13	C11	C12	119.4°	120.1°
C11	C13	H5	120.2°	119.8°
C11	C12	N4	119.7°	117.5°
C11	C12	O2	119.7°	121.9°
C12	N4	C7	120.5°	118.2°
N4	C12	O2	120.5°	120.6°
N4	C7	C6	110.7°	113.0°
N4	C7	H7	109.2°	109.7°
N4	C7	H8	109.1°	109.5°
C6	C7	H7	109.1°	108.7°
C6	C7	H8	109.2°	108.9°
C7	C6	H9	108.5°	108.7°
C7	C6	H10	108.5°	108.4°
H7	C7	H8	109.5°	107.0°
H9	C6	H10	109.4°	106.8°
H11	C5	H12	109.5°	105.9°
H13	C2	H14	109.5°	106.9°
H15	C1	H16	109.5°	108.2°
H17	C3	H18	109.5°	107.1°
H19	C4	H20	109.4°	107.7°
H21	N1	H23	109.5°	109.2°
H22	N3	H24	109.5°	107.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	N3	PT1	H22	119.7°	118.6°
C4	N3	PT1	H24	119.7°	118.1°
N3	C4	C3	H19	120.6°	121.4°
N3	C4	C3	H20	120.6°	121.3°
C4	N3	PT1	N2	10.2°	44.2°
C4	N3	PT1	N1	36.7°	6.3°
N3	C4	C3	N2	37.5°	4.6°
N3	C4	C3	H17	82.6°	126.7°
N3	C4	C3	H18	157.6°	117.9°
N3	C4	H19	H20	118.1°	118.0°
C4	N3	H22	H24	120.8°	121.5°
C4	N3	PT1	CL1	135.8°	137.7°
PT1	N3	C4	C3	11.6°	35.5°
N3	PT1	N2	N1	176.6°	175.0°
N3	PT1	N2	CL1	29.3°	62.2°
N3	PT1	N1	CL1	88.1°	131.5°
N3	PT1	N2	C3	30.0°	40.9°
N3	PT1	N2	C5	89.4°	78.1°
N3	PT1	N2	C2	151.1°	159.4°
N3	PT1	N1	C1	40.9°	16.2°
PT1	N3	C4	H19	132.3°	85.9°
PT1	N3	C4	H20	109.0°	156.8°
N3	PT1	N1	H21	78.8°	135.2°
PT1	N3	H22	H24	120.9°	126.0°
N3	PT1	N1	H23	160.5°	102.6°
C4	C3	N2	PT1	43.2°	29.6°
C4	C3	N2	H17	120.1°	120.9°
C4	C3	N2	H18	120.1°	122.0°
C4	C3	N2	C5	77.9°	87.1°
C4	C3	N2	C2	158.2°	142.1°
C4	C3	H17	H18	119.6°	116.2°
C3	C4	H19	H20	118.2°	118.1°
C3	C4	N3	H22	131.4°	157.0°
C3	C4	N3	H24	108.1°	83.6°
N2	PT1	N1	CL1	114.6°	178.2°
PT1	N2	C3	C5	121.1°	116.6°
PT1	N2	C3	C2	115.0°	112.5°
PT1	N2	C5	C2	116.6°	118.1°
N2	PT1	N1	C1	14.4°	34.1°
PT1	N2	C5	C6	129.1°	41.7°
PT1	N2	C2	C1	43.0°	6.7°
PT1	N2	C5	H11	110.7°	164.5°
PT1	N2	C5	H12	9.0°	81.5°
PT1	N2	C2	H13	77.1°	128.4°
PT1	N2	C2	H14	163.2°	114.2°
PT1	N2	C3	H17	76.9°	91.4°
PT1	N2	C3	H18	163.3°	151.6°
N2	PT1	N1	H21	105.3°	84.8°
N2	PT1	N3	H22	109.5°	162.8°
N2	PT1	N1	H23	134.0°	153.0°
N2	PT1	N3	H24	129.9°	73.8°
N1	PT1	N2	C3	153.4°	134.2°
N1	PT1	N2	C5	87.1°	106.8°
N1	PT1	N2	C2	32.4°	15.6°
PT1	N1	C1	H21	119.7°	117.9°
PT1	N1	C1	H23	119.7°	119.5°
PT1	N1	C1	C2	6.4°	45.3°
PT1	N1	C1	H15	114.3°	166.1°
PT1	N1	C1	H16	127.1°	75.5°
PT1	N1	H21	H23	121.0°	123.9°
N1	PT1	N3	H22	83.0°	112.3°
N1	PT1	N3	H24	156.4°	124.3°
C3	N2	C5	C2	126.3°	131.3°
C3	N2	C5	C6	113.7°	152.4°
C3	N2	C2	C1	158.4°	102.1°
C3	N2	C5	H11	6.4°	84.9°
C3	N2	C5	H12	126.1°	29.1°
C3	N2	C2	H13	38.2°	19.5°
C3	N2	C2	H14	81.4°	137.0°
N2	C3	H17	H18	119.7°	118.4°
N2	C3	C4	H19	158.1°	116.8°
N2	C3	C4	H20	83.1°	125.8°
C3	N2	PT1	CL1	59.3°	103.1°
C17	C18	C19	H2	180.0°	180.0°
C18	C17	C16	H3	180.0°	179.9°
C17	C18	C19	C9	0.8°	0.1°
C18	C17	C16	C15	180.0°	180.0°
C18	C17	C16	C10	0.2°	0.1°
C17	C18	C19	H1	179.2°	179.8°
C19	C18	C17	C16	0.3°	0.0°
C18	C19	C9	H1	180.0°	179.7°
C18	C19	C9	C10	0.8°	0.1°
C18	C19	C9	C8	179.6°	179.9°
C19	C18	C17	H3	179.7°	179.9°
C17	C16	C15	C10	179.7°	179.9°
C17	C16	C15	C14	180.0°	179.9°
C17	C16	C10	C9	0.3°	0.1°
C17	C16	C10	C11	179.8°	180.0°
C16	C17	C18	H2	179.7°	180.0°
C17	C16	C15	H4	0.1°	0.0°
N2	C5	C6	H11	120.1°	122.8°
N2	C5	C6	H12	120.1°	123.5°
C5	N2	C2	C1	77.9°	127.0°
N2	C5	C6	C7	172.0°	105.2°
N2	C5	C6	H9	67.5°	17.5°
N2	C5	C6	H10	51.4°	133.0°
N2	C5	H11	H12	119.6°	115.4°
C5	N2	C2	H13	161.9°	111.3°
C5	N2	C2	H14	42.3°	6.1°
C5	N2	C3	H17	162.0°	152.0°
C5	N2	C3	H18	42.2°	35.0°
C5	N2	PT1	CL1	60.1°	15.9°
N2	C2	C1	N1	33.9°	36.8°
C2	N2	C5	C6	12.6°	76.4°
N2	C2	C1	H13	120.2°	122.6°
N2	C2	C1	H14	120.2°	122.0°
C2	N2	C5	H11	132.7°	46.4°
C2	N2	C5	H12	107.5°	160.3°
N2	C2	H13	H14	119.5°	119.3°
N2	C2	C1	H15	86.8°	157.8°
N2	C2	C1	H16	154.6°	84.2°
C2	N2	C3	H17	38.1°	21.2°
C2	N2	C3	H18	81.7°	95.9°
C2	N2	PT1	CL1	179.6°	138.4°
N1	C1	C2	H15	120.7°	120.9°
N1	C1	C2	H16	120.7°	121.0°
N1	C1	C2	H13	86.3°	159.4°
N1	C1	C2	H14	154.1°	85.2°
N1	C1	H15	H16	117.9°	119.2°
C1	N1	H21	H23	121.0°	123.8°
C1	N1	PT1	CL1	129.0°	147.7°
C5	C6	C7	N4	70.6°	176.8°
C5	C6	C7	H9	120.6°	122.7°
C5	C6	C7	H10	120.6°	121.5°
C5	C6	C7	H7	49.6°	61.2°
C5	C6	C7	H8	169.2°	55.0°
C5	C6	H9	H10	118.2°	116.3°
C6	C5	H11	H12	119.7°	114.9°
C19	C9	C10	C16	0.2°	0.0°
C19	C9	C10	C8	179.7°	180.0°
C19	C9	C10	C11	179.7°	179.8°
C19	C9	C8	O1	0.3°	1.3°
C19	C9	C8	N4	179.7°	178.0°
C9	C19	C18	H2	179.2°	179.9°
C16	C15	C14	H4	180.0°	179.9°
C15	C16	C10	C9	180.0°	180.0°
C15	C16	C10	C11	0.1°	0.1°
C16	C15	C14	C13	0.4°	0.1°
C15	C16	C17	H3	0.0°	0.1°
C16	C15	C14	H6	179.6°	180.0°
C10	C16	C15	C14	0.2°	0.0°
C16	C10	C9	C11	179.9°	179.9°
C16	C10	C9	C8	179.9°	180.0°
C16	C10	C11	C13	0.1°	0.2°
C16	C10	C11	C12	179.9°	179.9°
C10	C16	C17	H3	179.7°	180.0°
C10	C16	C15	H4	179.8°	179.9°
C15	C14	C13	H6	180.0°	179.9°
C15	C14	C13	C11	0.5°	0.0°
C15	C14	C13	H5	179.5°	179.9°
C10	C9	C8	O1	180.0°	178.7°
C10	C9	C8	N4	0.1°	2.0°
C9	C10	C11	C13	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.0°
C10	C9	C19	H1	179.2°	179.9°
C8	C9	C10	C11	0.0°	0.1°
C9	C8	O1	N4	180.0°	179.3°
C9	C8	N4	C12	0.1°	4.5°
C9	C8	N4	C7	179.7°	176.8°
C8	C9	C19	H1	0.4°	0.2°
C10	C11	C13	C14	0.3°	0.1°
C10	C11	C13	C12	180.0°	180.0°
C10	C11	C12	N4	0.1°	2.2°
C10	C11	C12	O2	180.0°	178.2°
C10	C11	C13	H5	179.7°	180.0°
C14	C13	C11	H5	180.0°	179.9°
C14	C13	C11	C12	179.7°	180.0°
C13	C14	C15	H4	179.6°	180.0°
O1	C8	N4	C12	179.9°	176.2°
O1	C8	N4	C7	0.3°	2.5°
C1	C2	H13	H14	119.5°	116.1°
C2	C1	H15	H16	117.9°	118.6°
C2	C1	N1	H21	126.1°	72.6°
C2	C1	N1	H23	113.3°	164.8°
C8	N4	C12	C11	0.2°	4.6°
C8	N4	C12	C7	179.8°	178.7°
C8	N4	C12	O2	180.0°	175.8°
C8	N4	C7	C6	142.8°	87.0°
C8	N4	C7	H7	22.6°	151.5°
C8	N4	C7	H8	97.1°	34.5°
C13	C11	C12	N4	179.9°	177.7°
C13	C11	C12	O2	0.0°	1.9°
C11	C13	C14	H6	179.5°	179.9°
C11	C12	N4	O2	179.9°	179.6°
C11	C12	N4	C7	179.7°	176.7°
C12	C11	C13	H5	0.4°	0.0°
C12	N4	C7	C6	37.1°	91.7°
C12	N4	C7	H7	157.2°	29.7°
C12	N4	C7	H8	83.1°	146.8°
C7	N4	C12	O2	0.2°	2.9°
N4	C7	C6	H7	120.2°	122.0°
N4	C7	C6	H8	120.2°	121.8°
N4	C7	H7	H8	119.4°	118.6°
N4	C7	C6	H9	49.9°	60.4°
N4	C7	C6	H10	168.8°	55.3°
C6	C7	H7	H8	119.4°	117.4°
C7	C6	H9	H10	118.2°	116.8°
C7	C6	C5	H11	51.9°	131.9°
C7	C6	C5	H12	67.9°	18.2°
H1	C19	C18	H2	0.8°	0.2°
H2	C18	C17	H3	0.3°	0.1°
H4	C15	C14	H6	0.4°	0.1°
H5	C13	C14	H6	0.5°	0.0°
H7	C7	C6	H9	170.1°	61.5°
H7	C7	C6	H10	71.1°	177.3°
H8	C7	C6	H9	70.2°	177.7°
H8	C7	C6	H10	48.6°	66.5°
H9	C6	C5	H11	172.4°	105.4°
H9	C6	C5	H12	52.6°	140.9°
H10	C6	C5	H11	68.7°	10.2°
H10	C6	C5	H12	171.5°	103.5°
H13	C2	C1	H15	153.1°	79.7°
H13	C2	C1	H16	34.4°	38.4°
H14	C2	C1	H15	33.4°	35.7°
H14	C2	C1	H16	85.2°	153.8°
H15	C1	N1	H21	5.4°	48.2°
H15	C1	N1	H23	126.0°	74.4°
H16	C1	N1	H21	113.2°	166.6°
H16	C1	N1	H23	7.4°	44.0°
H17	C3	C4	H19	38.0°	5.3°
H17	C3	C4	H20	156.8°	112.0°
H18	C3	C4	H19	81.7°	120.6°
H18	C3	C4	H20	37.0°	3.3°
H19	C4	N3	H22	108.0°	35.5°
H19	C4	N3	H24	12.5°	154.9°
H20	C4	N3	H22	10.8°	81.7°
H20	C4	N3	H24	131.3°	37.7°
H21	N1	PT1	CL1	9.3°	93.3°
H22	N3	PT1	CL1	16.1°	19.1°
H23	N1	PT1	CL1	111.3°	28.9°
H24	N3	PT1	CL1	104.5°	104.2°

Release date:	2015-09-02
Definition date:	2014-11-21
Last modified:	2026-09-16
Release status:	REL
Processing site:	RCSB
Derived from:	4WU8