Summary Geometry PCM/PTM Related PDB entries

OT1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.55Å	1.37Å
C1	N2	sing	1.52Å	1.36Å
C1	IR	sing	2.43Å	2.05Å
C2	N1	sing	1.48Å	1.46Å
C3	N2	sing	1.48Å	1.45Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	C9	sing	1.40Å	1.39Å	Aromatic
C4	N2	sing	1.40Å	1.39Å
C5	C6	sing	1.40Å	1.40Å	Aromatic
C5	N1	sing	1.37Å	1.38Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.40Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.51Å	1.50Å
C10	C12	doub	1.51Å	1.43Å
C10	C18	sing	1.51Å	1.43Å
C10	IR	sing	1.91Å	2.15Å
C12	C13	sing	1.51Å	1.50Å
C12	C14	sing	1.44Å	1.45Å
C12	IR	sing	2.25Å	2.15Å
C14	C15	sing	1.51Å	1.49Å
C14	C16	doub	1.49Å	1.40Å
C14	IR	sing	2.11Å	2.23Å
C16	C17	sing	1.52Å	1.50Å
C16	C18	sing	1.73Å	1.43Å
C16	IR	sing	1.42Å	2.21Å
C18	C19	sing	1.51Å	1.50Å
C18	IR	sing	1.31Å	2.14Å
IR	CL1	sing	2.43Å	2.40Å
C2	H1	sing	0.97Å	1.10Å
C2	H2	sing	0.96Å	1.10Å
C2	H3	sing	0.97Å	1.10Å
C3	H4	sing	0.96Å	1.10Å
C3	H5	sing	0.97Å	1.10Å
C3	H6	sing	0.97Å	1.10Å
C6	H7	sing	0.94Å	1.08Å
C7	H8	sing	0.94Å	1.08Å
C8	H9	sing	0.94Å	1.08Å
C9	H10	sing	0.94Å	1.08Å
C11	H11	sing	0.97Å	1.10Å
C11	H12	sing	0.97Å	1.10Å
C11	H13	sing	0.97Å	1.10Å
C13	H14	sing	0.97Å	1.10Å
C13	H15	sing	0.97Å	1.10Å
C13	H16	sing	0.97Å	1.10Å
C15	H17	sing	0.97Å	1.10Å
C15	H18	sing	0.97Å	1.10Å
C15	H19	sing	0.97Å	1.10Å
C17	H20	sing	0.97Å	1.10Å
C17	H21	sing	0.97Å	1.10Å
C17	H22	sing	0.97Å	1.10Å
C19	H23	sing	0.97Å	1.10Å
C19	H24	sing	0.97Å	1.10Å
C19	H25	sing	0.97Å	1.10Å
CL2	IR	sing	2.42Å	42.78Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	N2	104.9°	95.7°
N1	C1	IR	127.7°	123.9°
C1	N1	C2	128.0°	133.7°
C1	N1	C5	111.2°	113.3°
N2	C1	IR	127.4°	140.3°
C1	N2	C3	127.6°	131.1°
C1	N2	C4	111.1°	113.6°
C1	IR	C10	92.9°	66.8°
C1	IR	C12	113.2°	74.4°
C1	IR	C14	151.8°	65.5°
C1	IR	C16	146.7°	37.1°
C1	IR	C18	108.6°	41.7°
C1	IR	CL1	88.2°	125.2°
C1	IR	CL2	75.1°	146.1°
C2	N1	C5	120.8°	113.0°
N1	C2	H1	109.5°	109.8°
N1	C2	H2	109.5°	110.5°
N1	C2	H3	109.5°	109.7°
C3	N2	C4	121.3°	115.3°
N2	C3	H4	109.5°	111.7°
N2	C3	H5	109.5°	109.4°
N2	C3	H6	109.4°	109.5°
C5	C4	C9	121.7°	120.3°
C5	C4	N2	106.2°	108.3°
C4	C5	C6	122.2°	121.4°
C4	C5	N1	106.6°	109.1°
C9	C4	N2	132.1°	131.4°
C4	C9	C8	116.4°	117.9°
C4	C9	H10	121.8°	122.5°
C6	C5	N1	131.2°	129.5°
C5	C6	C7	116.3°	117.5°
C5	C6	H7	121.8°	122.3°
C6	C7	C8	121.3°	121.3°
C7	C6	H7	121.9°	120.2°
C6	C7	H8	119.3°	119.2°
C7	C8	C9	122.0°	121.5°
C8	C7	H8	119.3°	119.5°
C7	C8	H9	119.0°	119.3°
C9	C8	H9	119.0°	119.1°
C8	C9	H10	121.8°	119.7°
C11	C10	C12	127.5°	120.4°
C11	C10	C18	124.1°	126.3°
C11	C10	IR	127.2°	140.2°
C10	C11	H11	109.5°	110.9°
C10	C11	H12	109.5°	110.1°
C10	C11	H13	109.4°	109.5°
C12	C10	C18	108.4°	113.0°
C12	C10	IR	70.7°	81.2°
C10	C12	C13	127.9°	120.3°
C10	C12	C14	106.1°	112.8°
C10	C12	IR	70.6°	57.2°
C18	C10	IR	70.1°	43.0°
C10	C18	C16	108.0°	96.4°
C10	C18	C19	127.1°	120.7°
C10	C18	IR	70.9°	84.8°
C10	IR	C12	38.7°	41.6°
C10	IR	C14	63.3°	75.0°
C10	IR	C16	64.3°	92.2°
C10	IR	C18	39.0°	52.2°
C10	IR	CL1	138.8°	162.0°
C10	IR	CL2	99.7°	82.6°
C13	C12	C14	125.8°	126.3°
C13	C12	IR	125.2°	155.5°
C12	C13	H14	109.5°	110.9°
C12	C13	H15	109.5°	110.1°
C12	C13	H16	109.5°	109.6°
C14	C12	IR	73.7°	65.9°
C12	C14	C15	124.9°	126.4°
C12	C14	C16	109.5°	105.7°
C12	C14	IR	67.7°	75.8°
C12	IR	C14	38.7°	38.3°
C12	IR	C16	64.5°	75.1°
C12	IR	C18	65.4°	86.2°
C12	IR	CL1	157.4°	148.2°
C12	IR	CL2	74.2°	92.8°
C15	C14	C16	125.4°	128.0°
C15	C14	IR	131.9°	144.8°
C14	C15	H17	109.5°	110.1°
C14	C15	H18	109.5°	110.7°
C14	C15	H19	109.5°	109.7°
C16	C14	IR	70.6°	42.3°
C14	C16	C17	126.5°	109.8°
C14	C16	C18	107.8°	111.6°
C14	C16	IR	72.7°	93.1°
C14	IR	C16	36.6°	44.6°
C14	IR	C18	63.0°	99.6°
C14	IR	CL1	119.4°	121.3°
C14	IR	CL2	93.3°	121.7°
C17	C16	C18	125.7°	137.6°
C17	C16	IR	125.7°	121.5°
C16	C17	H20	109.5°	110.4°
C16	C17	H21	109.5°	110.5°
C16	C17	H22	109.5°	110.4°
C18	C16	IR	68.2°	47.7°
C16	C18	C19	124.0°	143.0°
C16	C18	IR	73.2°	53.7°
C16	IR	C18	38.5°	78.6°
C16	IR	CL1	93.8°	105.1°
C16	IR	CL2	130.0°	166.3°
C19	C18	IR	130.1°	124.0°
C18	C19	H23	109.5°	109.8°
C18	C19	H24	109.5°	110.1°
C18	C19	H25	109.5°	110.3°
C18	IR	CL1	102.2°	125.4°
C18	IR	CL2	137.5°	107.5°
CL1	IR	CL2	120.3°	81.7°
H1	C2	H2	109.5°	108.7°
H1	C2	H3	109.4°	109.5°
H2	C2	H3	109.5°	108.6°
H4	C3	H5	109.4°	108.1°
H4	C3	H6	109.5°	108.4°
H5	C3	H6	109.5°	109.8°
H11	C11	H12	109.4°	108.5°
H11	C11	H13	109.5°	108.6°
H12	C11	H13	109.5°	109.2°
H14	C13	H15	109.5°	108.3°
H14	C13	H16	109.5°	108.6°
H15	C13	H16	109.5°	109.3°
H17	C15	H18	109.5°	108.1°
H17	C15	H19	109.5°	109.5°
H18	C15	H19	109.5°	108.7°
H20	C17	H21	109.5°	109.0°
H20	C17	H22	109.5°	107.2°
H21	C17	H22	109.4°	109.3°
H23	C19	H24	109.5°	107.5°
H23	C19	H25	109.5°	109.8°
H24	C19	H25	109.4°	109.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	N2	IR	178.7°	175.8°
C1	N1	C2	C5	179.6°	179.8°
N1	C1	N2	C3	179.7°	179.7°
C1	N1	C5	C4	0.0°	0.0°
N1	C1	N2	C4	0.5°	0.0°
C1	N1	C5	C6	179.4°	179.9°
N1	C1	IR	C10	104.6°	138.4°
N1	C1	IR	C12	70.5°	178.0°
N1	C1	IR	C14	73.8°	138.2°
N1	C1	IR	C16	149.1°	92.2°
N1	C1	IR	C18	141.1°	79.9°
N1	C1	IR	CL1	116.6°	26.0°
C1	N1	C2	H1	180.0°	120.6°
C1	N1	C2	H2	60.0°	0.7°
C1	N1	C2	H3	60.0°	119.0°
N1	C1	IR	CL2	5.4°	110.9°
N2	C1	N1	C2	180.0°	179.8°
C1	N2	C3	C4	179.8°	179.7°
C1	N2	C4	C5	0.5°	0.0°
C1	N2	C4	C9	179.7°	179.9°
N2	C1	N1	C5	0.3°	0.0°
N2	C1	IR	C10	77.0°	36.5°
N2	C1	IR	C12	111.0°	7.1°
N2	C1	IR	C14	107.8°	46.9°
N2	C1	IR	C16	32.5°	92.8°
N2	C1	IR	C18	40.5°	95.1°
N2	C1	IR	CL1	61.8°	159.0°
C1	N2	C3	H4	180.0°	177.7°
C1	N2	C3	H5	60.0°	58.1°
C1	N2	C3	H6	60.0°	62.2°
N2	C1	IR	CL2	176.2°	64.1°
IR	C1	N1	C2	1.3°	3.0°
IR	C1	N2	C3	0.9°	3.9°
IR	C1	N2	C4	179.2°	175.8°
IR	C1	N1	C5	179.1°	176.8°
C1	IR	C10	C11	1.7°	139.9°
C1	IR	C12	C10	63.4°	72.5°
C1	IR	C18	C10	70.6°	97.0°
C1	IR	C10	C14	164.3°	69.4°
C1	IR	C10	C16	154.7°	27.8°
C1	IR	C10	CL1	90.6°	135.0°
C1	IR	C10	CL2	75.4°	164.9°
C1	IR	C12	C13	59.8°	164.3°
C1	IR	C14	C12	4.7°	95.7°
C1	IR	C12	C16	143.4°	38.5°
C1	IR	C12	C18	100.7°	40.7°
C1	IR	C12	CL1	161.0°	133.1°
C1	IR	C12	CL2	65.7°	148.1°
C1	IR	C14	C15	122.3°	129.7°
C1	IR	C16	C14	130.1°	111.3°
C1	IR	C14	C18	78.9°	24.6°
C1	IR	C14	CL1	168.1°	117.6°
C1	IR	C14	CL2	64.2°	142.2°
C1	IR	C16	C17	106.9°	133.2°
C1	IR	C18	C16	173.0°	4.8°
C1	IR	C16	CL1	92.6°	129.2°
C1	IR	C16	CL2	131.7°	112.6°
C1	IR	C18	C19	52.2°	139.2°
C1	IR	C18	CL1	92.3°	105.3°
C1	IR	C18	CL2	88.1°	162.5°
C1	IR	CL1	CL2	71.6°	157.3°
C2	N1	C5	C4	179.7°	179.8°
C2	N1	C5	C6	0.3°	0.1°
N1	C2	H1	H2	120.0°	121.0°
N1	C2	H1	H3	120.0°	120.5°
N1	C2	H2	H3	120.0°	120.4°
C3	N2	C4	C5	179.7°	179.8°
C3	N2	C4	C9	0.1°	0.3°
N2	C3	H4	H5	120.0°	120.4°
N2	C3	H4	H6	120.0°	120.7°
N2	C3	H5	H6	120.0°	120.1°
C5	C4	C9	N2	179.8°	179.9°
C4	C5	C6	N1	179.4°	179.9°
C4	C5	C6	C7	0.3°	0.1°
C5	C4	C9	C8	0.2°	0.1°
C4	C5	C6	H7	179.7°	180.0°
C5	C4	C9	H10	179.7°	179.9°
C9	C4	C5	C6	0.4°	0.1°
C9	C4	C5	N1	179.9°	180.0°
C4	C9	C8	C7	0.0°	0.0°
C4	C9	C8	H10	180.0°	180.0°
C4	C9	C8	H9	180.0°	180.0°
N2	C4	C5	C6	179.8°	180.0°
N2	C4	C5	N1	0.3°	0.0°
N2	C4	C9	C8	180.0°	180.0°
C4	N2	C3	H4	0.2°	2.0°
C4	N2	C3	H5	120.2°	121.6°
C4	N2	C3	H6	119.8°	118.1°
N2	C4	C9	H10	0.0°	0.0°
C5	C6	C7	H7	180.0°	179.9°
C5	C6	C7	C8	0.0°	0.0°
C5	C6	C7	H8	180.0°	179.9°
N1	C5	C6	C7	179.6°	180.0°
C5	N1	C2	H1	0.4°	59.6°
C5	N1	C2	H2	119.6°	179.5°
C5	N1	C2	H3	120.4°	60.8°
N1	C5	C6	H7	0.3°	0.1°
C6	C7	C8	H8	180.0°	180.0°
C6	C7	C8	C9	0.2°	0.0°
C6	C7	C8	H9	179.8°	180.0°
C7	C8	C9	H9	180.0°	180.0°
C8	C7	C6	H7	180.0°	180.0°
C7	C8	C9	H10	180.0°	180.0°
C9	C8	C7	H8	179.8°	180.0°
C11	C10	C12	C18	177.2°	173.7°
C11	C10	C12	IR	122.6°	144.1°
C11	C10	C18	IR	122.1°	127.6°
C11	C10	C12	C13	2.6°	7.1°
C11	C10	C12	C14	171.8°	178.9°
C11	C10	IR	C14	162.5°	150.7°
C11	C10	C18	C16	173.6°	179.9°
C11	C10	IR	C16	156.5°	167.7°
C11	C10	C18	C19	4.3°	0.8°
C11	C10	IR	CL1	92.3°	4.8°
C10	C11	H11	H12	120.0°	121.0°
C10	C11	H11	H13	120.0°	120.4°
C10	C11	H12	H13	120.0°	120.3°
C11	C10	IR	CL2	73.7°	25.0°
C12	C10	C18	IR	60.6°	45.7°
C10	C12	C13	C14	173.3°	170.6°
C10	C12	C13	IR	91.9°	76.6°
C10	C12	C14	IR	63.5°	33.6°
C10	C12	C14	C15	170.0°	177.0°
C10	C12	C14	C16	5.3°	3.3°
C12	C10	C18	C16	3.8°	6.8°
C10	C12	IR	C16	80.0°	111.0°
C12	C10	C18	C19	173.1°	172.5°
C12	C10	IR	CL1	144.8°	132.7°
C12	C10	C11	H11	180.0°	171.5°
C12	C10	C11	H12	60.0°	51.4°
C12	C10	C11	H13	60.0°	68.7°
C10	C12	C13	H14	180.0°	171.4°
C10	C12	C13	H15	60.0°	51.5°
C10	C12	C13	H16	60.0°	68.7°
C10	C12	IR	CL2	129.1°	75.6°
C18	C10	C12	C13	179.8°	179.1°
C18	C10	C12	C14	5.5°	7.3°
C10	C18	C16	C14	0.4°	5.0°
C10	C18	IR	C14	80.1°	62.3°
C10	C18	C16	C17	178.1°	171.6°
C10	C18	C16	C19	169.7°	179.0°
C10	C18	C16	IR	62.8°	78.7°
C10	C18	C19	IR	95.7°	105.8°
C18	C10	IR	CL1	25.9°	89.1°
C18	C10	C11	H11	3.1°	1.3°
C18	C10	C11	H12	116.8°	121.4°
C18	C10	C11	H13	123.2°	118.4°
C10	C18	C19	H23	180.0°	155.6°
C10	C18	C19	H24	60.0°	37.3°
C10	C18	C19	H25	60.0°	83.2°
C10	C18	IR	CL2	17.5°	65.4°
C10	IR	C14	C15	157.3°	159.3°
C10	IR	C16	C14	79.2°	65.9°
C10	IR	C14	CL1	133.1°	171.4°
C10	IR	C14	CL2	99.2°	71.2°
C10	IR	C16	C17	157.9°	178.6°
C10	IR	C16	CL1	143.5°	174.6°
C10	IR	C16	CL2	80.8°	67.3°
C10	IR	CL1	CL2	164.0°	30.0°
IR	C10	C11	H11	86.7°	56.3°
IR	C10	C11	H12	153.4°	63.8°
IR	C10	C11	H13	33.4°	176.1°
C13	C12	C14	IR	121.9°	155.2°
C13	C12	C14	C15	4.5°	5.8°
C13	C12	C14	C16	179.8°	174.5°
C13	C12	IR	C16	156.8°	157.1°
C13	C12	IR	C18	160.6°	123.7°
C13	C12	IR	CL1	139.1°	62.5°
C12	C13	H14	H15	120.0°	120.9°
C12	C13	H14	H16	120.0°	120.5°
C12	C13	H15	H16	120.0°	120.5°
C13	C12	IR	CL2	5.9°	16.3°
C12	C14	C15	C16	174.6°	179.6°
C12	C14	C15	IR	90.2°	121.0°
C12	C14	C16	IR	56.5°	46.6°
C12	C14	C16	C17	178.5°	171.7°
C12	C14	C16	C18	3.0°	1.2°
C12	C14	IR	C18	83.7°	71.1°
C14	C12	IR	CL1	16.5°	63.0°
C14	C12	C13	H14	6.6°	0.8°
C14	C12	C13	H15	126.7°	119.1°
C14	C12	C13	H16	113.3°	120.7°
C12	C14	C15	H17	180.0°	133.0°
C12	C14	C15	H18	60.0°	13.5°
C12	C14	C15	H19	60.0°	106.4°
C12	C14	IR	CL2	59.4°	46.5°
C12	IR	C16	C17	159.0°	143.1°
C12	IR	C18	C16	79.4°	75.5°
C12	IR	C16	CL1	173.3°	147.1°
C12	IR	C16	CL2	37.6°	28.9°
C12	IR	C18	C19	159.9°	150.1°
C12	IR	C18	CL1	160.1°	176.0°
C12	IR	C18	CL2	19.5°	91.8°
C12	IR	CL1	CL2	125.8°	82.0°
IR	C12	C13	H14	88.1°	112.1°
IR	C12	C13	H15	31.9°	128.1°
IR	C12	C13	H16	151.9°	7.8°
C15	C14	C16	IR	128.2°	133.1°
C15	C14	C16	C17	6.2°	7.9°
C15	C14	C16	C18	172.3°	178.4°
C15	C14	IR	C18	158.8°	154.3°
C15	C14	IR	CL1	69.7°	12.1°
C14	C15	H17	H18	120.0°	121.0°
C14	C15	H17	H19	120.0°	120.8°
C14	C15	H18	H19	120.0°	120.6°
C15	C14	IR	CL2	58.1°	88.1°
C14	C16	C17	C18	178.2°	166.8°
C14	C16	C17	IR	94.4°	106.8°
C14	C16	C18	IR	62.4°	73.7°
C14	C16	C18	C19	170.2°	174.0°
C16	C14	IR	CL1	51.0°	79.5°
C16	C14	C15	H17	5.4°	47.5°
C16	C14	C15	H18	125.5°	166.9°
C16	C14	C15	H19	114.6°	73.1°
C14	C16	C17	H20	180.0°	163.8°
C14	C16	C17	H21	60.0°	75.6°
C14	C16	C17	H22	60.0°	45.4°
C14	C16	IR	CL2	1.6°	1.4°
C14	IR	C18	C19	157.0°	173.9°
C14	IR	C18	CL1	117.0°	140.0°
C14	IR	C18	CL2	62.6°	127.8°
C14	IR	CL1	CL2	114.0°	122.2°
IR	C14	C15	H17	89.8°	106.0°
IR	C14	C15	H18	30.2°	134.5°
IR	C14	C15	H19	150.2°	14.6°
C17	C16	C18	IR	119.1°	92.9°
C17	C16	C18	C19	8.3°	7.3°
C17	C16	IR	CL1	14.3°	4.0°
C16	C17	H20	H21	120.0°	121.6°
C16	C17	H20	H22	120.0°	120.3°
C16	C17	H21	H22	120.0°	121.6°
C17	C16	IR	CL2	121.3°	114.2°
C16	C18	C19	IR	96.5°	73.0°
C18	C16	IR	CL1	104.8°	123.9°
C18	C16	C17	H20	1.7°	3.0°
C18	C16	C17	H21	121.8°	117.6°
C18	C16	C17	H22	118.3°	121.4°
C16	C18	C19	H23	12.3°	23.3°
C16	C18	C19	H24	107.7°	141.5°
C16	C18	C19	H25	132.3°	97.9°
C16	C18	IR	CL2	98.9°	167.3°
C16	IR	CL1	CL2	141.7°	167.8°
IR	C16	C17	H20	85.6°	57.0°
IR	C16	C17	H21	34.4°	177.7°
IR	C16	C17	H22	154.4°	61.3°
C19	C18	IR	CL1	40.0°	33.9°
C18	C19	H23	H24	120.0°	119.8°
C18	C19	H23	H25	120.0°	121.5°
C18	C19	H24	H25	120.0°	121.3°
C19	C18	IR	CL2	140.4°	58.4°
C18	IR	CL1	CL2	179.7°	105.6°
IR	C18	C19	H23	84.3°	49.7°
IR	C18	C19	H24	155.7°	68.5°
IR	C18	C19	H25	35.8°	170.9°
H1	C2	H2	H3	120.0°	119.0°
H4	C3	H5	H6	120.0°	118.1°
H7	C6	C7	H8	0.0°	0.0°
H8	C7	C8	H9	0.2°	0.0°
H9	C8	C9	H10	0.0°	0.0°
H11	C11	H12	H13	120.0°	118.2°
H14	C13	H15	H16	120.0°	118.1°
H17	C15	H18	H19	120.0°	118.7°
H20	C17	H21	H22	120.0°	116.9°
H23	C19	H24	H25	120.0°	119.1°

Release date:	2020-11-25
Definition date:	2019-07-03
Last modified:	2026-07-31
Release status:	REL
Processing site:	RCSB
Derived from:	6PLB