Summary Geometry PCM/PTM Related PDB entries

0JC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
PT1	N2	sing	2.05Å	2.06Å
PT1	N1	sing	2.05Å	2.06Å
N1	C1	sing	1.47Å	1.50Å
N2	C2	sing	1.47Å	1.48Å
C1	H3	sing	0.98Å	1.10Å
C1	H4	sing	0.98Å	1.10Å
C2	C1	sing	1.51Å	1.52Å
C2	H5	sing	0.98Å	1.10Å
C2	H6	sing	0.98Å	1.10Å
PT1	I2	sing	2.59Å	46.38Å
PT1	I1	sing	2.59Å	2.61Å
I2	PT2	sing	2.59Å	0.00Å
PT2	N3	sing	2.05Å	0.00Å
PT2	N4	sing	2.05Å	0.00Å
N3	C8	sing	1.47Å	0.00Å
C8	C9	sing	1.51Å	0.00Å
N4	C9	sing	1.47Å	0.00Å
I1	PT2	sing	2.59Å	45.85Å
C8	H51	sing	0.98Å	0.00Å
C9	H61	sing	0.98Å	0.00Å
C8	H7	sing	0.98Å	0.00Å
C9	H8	sing	0.98Å	0.00Å
N3	H9	sing	0.88Å	0.00Å
N3	H10	sing	0.88Å	0.00Å
N4	H11	sing	0.88Å	0.00Å
N4	H12	sing	0.88Å	0.00Å
N1	H1	sing	0.88Å	1.00Å
N1	H14	sing	0.88Å	1.00Å
N2	H2	sing	0.88Å	1.00Å
N2	H16	sing	0.88Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	PT1	N1	81.8°	82.2°
PT1	N2	C2	106.0°	104.4°
N2	PT1	I2	103.8°	92.8°
N2	PT1	I1	179.2°	175.0°
PT1	N2	H2	110.3°	115.3°
PT1	N2	H16	110.3°	108.3°
PT1	N1	C1	110.5°	104.4°
N1	PT1	I2	142.6°	174.9°
N1	PT1	I1	97.4°	92.9°
PT1	N1	H1	109.2°	106.5°
PT1	N1	H14	109.2°	113.5°
N1	C1	H3	110.3°	108.9°
N1	C1	H4	110.4°	109.0°
N1	C1	C2	105.9°	113.8°
C1	N1	H1	109.2°	110.8°
C1	N1	H14	109.2°	111.8°
N2	C2	C1	105.5°	113.5°
N2	C2	H5	110.5°	109.0°
N2	C2	H6	110.4°	109.0°
C2	N2	H2	110.3°	111.2°
C2	N2	H16	110.4°	110.0°
H3	C1	H4	109.5°	107.7°
H3	C1	C2	110.3°	108.6°
H4	C1	C2	110.4°	108.7°
C1	C2	H5	110.5°	108.7°
C1	C2	H6	110.4°	108.8°
H5	C2	H6	109.5°	107.7°
I2	PT1	I1	76.7°	92.2°
PT1	I2	PT2	90.0°	63.8°
PT1	I1	PT2	100.1°	63.8°
I2	PT2	N3	90.0°	92.8°
I2	PT2	N4	90.0°	174.9°
I2	PT2	I1	90.0°	92.2°
N3	PT2	N4	90.0°	82.1°
PT2	N3	C8	90.0°	104.2°
N3	PT2	I1	90.0°	175.0°
PT2	N3	H9	90.0°	106.9°
PT2	N3	H10	90.0°	113.3°
PT2	N4	C9	90.0°	104.7°
N4	PT2	I1	90.0°	92.9°
PT2	N4	H11	90.0°	115.5°
PT2	N4	H12	90.0°	108.1°
N3	C8	C9	90.0°	113.8°
N3	C8	H51	90.0°	109.0°
N3	C8	H7	90.0°	109.0°
C8	N3	H9	90.0°	110.9°
C8	N3	H10	90.0°	111.8°
C8	C9	N4	90.0°	113.5°
C9	C8	H51	90.0°	108.7°
C8	C9	H61	90.0°	108.7°
C9	C8	H7	90.0°	108.6°
C8	C9	H8	90.0°	108.8°
N4	C9	H61	90.0°	108.9°
N4	C9	H8	90.0°	109.0°
C9	N4	H11	90.0°	111.1°
C9	N4	H12	90.0°	109.9°
H51	C8	H7	90.0°	107.7°
H61	C9	H8	90.0°	107.8°
H9	N3	H10	90.0°	109.5°
H11	N4	H12	90.0°	107.5°
H1	N1	H14	109.4°	109.6°
H2	N2	H16	109.5°	107.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	PT1	N1	I2	102.0°	12.0°
N2	PT1	N1	I1	179.8°	179.4°
N2	PT1	N1	C1	2.7°	39.2°
PT1	N2	C2	H2	119.4°	124.9°
PT1	N2	C2	H16	119.5°	116.0°
PT1	N2	C2	C1	54.5°	32.0°
PT1	N2	C2	H5	64.9°	89.3°
PT1	N2	C2	H6	173.8°	153.4°
N2	PT1	I2	I1	179.3°	179.5°
N2	PT1	I2	PT2	90.0°	129.7°
N2	PT1	I1	PT2	128.1°	124.0°
N2	PT1	N1	H1	122.9°	78.1°
N2	PT1	N1	H14	117.5°	161.2°
PT1	N2	H2	H16	121.6°	121.0°
PT1	N1	C1	H1	120.2°	114.2°
PT1	N1	C1	H14	120.2°	123.1°
N1	PT1	N2	C2	28.6°	39.6°
PT1	N1	C1	H3	86.8°	152.3°
PT1	N1	C1	H4	152.1°	90.6°
PT1	N1	C1	C2	32.6°	31.0°
N1	PT1	I2	I1	84.8°	168.6°
N1	PT1	I2	PT2	90.0°	141.7°
N1	PT1	I1	PT2	142.4°	131.3°
PT1	N1	H1	H14	119.5°	123.2°
N1	PT1	N2	H2	148.0°	161.8°
N1	PT1	N2	H16	90.9°	77.6°
N1	C1	C2	N2	57.2°	0.7°
N1	C1	H3	H4	121.7°	118.0°
N1	C1	H3	C2	116.7°	124.4°
N1	C1	H4	C2	116.7°	124.5°
N1	C1	C2	H5	62.2°	120.7°
N1	C1	C2	H6	176.5°	122.2°
C1	N1	PT1	I2	104.7°	51.2°
C1	N1	PT1	I1	177.5°	140.2°
C1	N1	H1	H14	119.5°	123.9°
N2	C2	C1	H3	62.3°	120.7°
N2	C2	C1	H4	176.6°	122.3°
N2	C2	C1	H5	119.4°	121.4°
N2	C2	C1	H6	119.4°	121.5°
N2	C2	H5	H6	121.8°	118.1°
C2	N2	PT1	I2	113.7°	141.5°
C2	N2	PT1	I1	14.3°	32.3°
C2	N2	H2	H16	121.6°	120.5°
H3	C1	H4	C2	121.6°	117.5°
H3	C1	C2	H5	178.4°	117.8°
H3	C1	C2	H6	57.1°	0.8°
H3	C1	N1	H1	33.4°	38.0°
H3	C1	N1	H14	153.0°	84.6°
H4	C1	C2	H5	57.2°	0.9°
H4	C1	C2	H6	64.0°	116.1°
H4	C1	N1	H1	87.8°	155.2°
H4	C1	N1	H14	31.9°	32.5°
C1	C2	H5	H6	121.8°	117.7°
C2	C1	N1	H1	152.8°	83.3°
C2	C1	N1	H14	87.6°	154.1°
C1	C2	N2	H2	173.9°	156.9°
C1	C2	N2	H16	65.0°	84.0°
H5	C2	N2	H2	54.5°	35.6°
H5	C2	N2	H16	175.6°	154.7°
H6	C2	N2	H2	66.7°	81.7°
H6	C2	N2	H16	54.4°	37.4°
PT1	I2	PT2	N3	90.0°	130.2°
PT1	I2	PT2	N4	90.0°	140.0°
I2	PT1	I1	PT2	0.0°	49.7°
I2	PT1	N1	H1	135.2°	66.0°
I2	PT1	N1	H14	15.5°	173.2°
I2	PT1	N2	H2	5.7°	19.3°
I2	PT1	N2	H16	126.8°	101.4°
PT1	I1	PT2	N3	90.0°	129.4°
PT1	I1	PT2	N4	90.0°	131.1°
I1	PT1	N1	H1	57.3°	102.5°
I1	PT1	N1	H14	62.3°	18.2°
I1	PT1	N2	H2	133.7°	154.5°
I1	PT1	N2	H16	105.2°	84.9°
I2	PT2	N3	N4	90.0°	179.1°
I2	PT2	N3	I1	90.0°	179.2°
I2	PT2	N4	I1	90.0°	170.2°
I2	PT2	N3	C8	90.0°	141.2°
I2	PT2	N4	C9	90.0°	48.9°
I2	PT2	N3	H9	90.0°	101.3°
I2	PT2	N3	H10	90.0°	19.5°
I2	PT2	N4	H11	90.0°	171.4°
I2	PT2	N4	H12	90.0°	68.2°
N3	PT2	N4	I1	90.0°	179.9°
PT2	N3	C8	H9	90.0°	114.7°
PT2	N3	C8	H10	90.0°	122.7°
PT2	N3	C8	C9	90.0°	32.6°
N3	PT2	N4	C9	90.0°	39.0°
PT2	N3	C8	H51	90.0°	154.0°
PT2	N3	C8	H7	90.0°	88.8°
PT2	N3	H9	H10	90.0°	123.1°
N3	PT2	N4	H11	90.0°	161.5°
N3	PT2	N4	H12	90.0°	78.1°
N4	PT2	N3	C8	90.0°	39.6°
PT2	N4	C9	C8	90.0°	30.3°
PT2	N4	C9	H11	90.0°	125.3°
PT2	N4	C9	H12	90.0°	115.8°
PT2	N4	C9	H61	90.0°	151.5°
PT2	N4	C9	H8	90.0°	91.1°
N4	PT2	N3	H9	90.0°	77.8°
N4	PT2	N3	H10	90.0°	161.4°
PT2	N4	H11	H12	90.0°	120.7°
N3	C8	C9	H51	90.0°	121.6°
N3	C8	C9	H7	90.0°	121.5°
N3	C8	C9	N4	90.0°	1.6°
C8	N3	PT2	I1	90.0°	38.0°
N3	C8	H51	H7	90.0°	118.0°
N3	C8	C9	H61	90.0°	119.7°
N3	C8	C9	H8	90.0°	123.2°
C8	N3	H9	H10	90.0°	123.9°
C8	C9	N4	H61	90.0°	121.2°
C8	C9	N4	H8	90.0°	121.4°
C9	C8	H51	H7	90.0°	117.5°
C8	C9	H61	H8	90.0°	117.7°
C9	C8	N3	H9	90.0°	82.1°
C9	C8	N3	H10	90.0°	155.3°
C8	C9	N4	H11	90.0°	155.5°
C8	C9	N4	H12	90.0°	85.6°
C9	N4	PT2	I1	90.0°	140.9°
N4	C9	C8	H51	90.0°	123.2°
N4	C9	H61	H8	90.0°	118.1°
N4	C9	C8	H7	90.0°	119.9°
C9	N4	H11	H12	90.0°	120.3°
I1	PT2	N3	H9	90.0°	79.5°
I1	PT2	N3	H10	90.0°	159.7°
I1	PT2	N4	H11	90.0°	18.4°
I1	PT2	N4	H12	90.0°	102.0°
H51	C8	C9	H61	90.0°	1.8°
H51	C8	C9	H8	90.0°	115.3°
H51	C8	N3	H9	90.0°	39.4°
H51	C8	N3	H10	90.0°	83.2°
H61	C9	C8	H7	90.0°	118.7°
H61	C9	N4	H11	90.0°	83.2°
H61	C9	N4	H12	90.0°	35.6°
H7	C8	C9	H8	90.0°	1.6°
H7	C8	N3	H9	90.0°	156.6°
H7	C8	N3	H10	90.0°	34.0°
H8	C9	N4	H11	90.0°	34.1°
H8	C9	N4	H12	90.0°	153.0°

Release date:	2012-11-30
Definition date:	2012-01-22
Last modified:	2026-09-16
Release status:	REL
Processing site:	RCSB
Derived from:	3TUR