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Summary Geometry PCM/PTM Related PDB entries

ZN7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.53Å
C2	PB1	sing	2.26Å	2.14Å
C2	H1	sing	0.94Å	1.10Å
C2	H2	sing	0.94Å	1.10Å
PB1	C3	sing	2.27Å	2.14Å
PB1	BR1	sing	3.00Å	2.15Å
C3	C4	sing	1.51Å	1.52Å
C3	H3	sing	0.94Å	1.10Å
C3	H4	sing	0.95Å	1.10Å
PB1	BR2	sing	3.00Å	1.71Å
C1	H5	sing	0.97Å	1.10Å
C1	H6	sing	0.97Å	1.10Å
C1	H7	sing	0.97Å	1.10Å
C4	H8	sing	0.97Å	1.10Å
C4	H9	sing	0.97Å	1.10Å
C4	H10	sing	0.97Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	PB1	112.2°	109.9°
C1	C2	H1	108.8°	109.4°
C1	C2	H2	108.8°	109.5°
C2	C1	H5	109.5°	109.4°
C2	C1	H6	109.5°	109.4°
C2	C1	H7	109.4°	109.4°
PB1	C2	H1	108.8°	109.0°
PB1	C2	H2	108.8°	109.5°
C2	PB1	C3	107.7°	96.6°
C2	PB1	BR1	97.0°	97.5°
C2	PB1	BR2	126.0°	138.4°
H1	C2	H2	109.5°	109.5°
C3	PB1	BR1	126.8°	137.4°
PB1	C3	C4	108.5°	110.6°
PB1	C3	H3	109.7°	109.1°
PB1	C3	H4	109.7°	109.1°
C3	PB1	BR2	95.6°	97.8°
BR1	PB1	BR2	106.8°	97.7°
C4	C3	H3	109.7°	109.4°
C4	C3	H4	109.7°	109.4°
C3	C4	H8	109.5°	109.4°
C3	C4	H9	109.5°	109.4°
C3	C4	H10	109.5°	109.4°
H3	C3	H4	109.5°	109.3°
H5	C1	H6	109.5°	109.5°
H5	C1	H7	109.5°	109.5°
H6	C1	H7	109.5°	109.5°
H8	C4	H9	109.4°	109.5°
H8	C4	H10	109.5°	109.5°
H9	C4	H10	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	PB1	H1	120.4°	119.9°
C1	C2	PB1	H2	120.4°	120.3°
C1	C2	H1	H2	118.7°	120.0°
C1	C2	PB1	C3	90.8°	148.0°
C1	C2	PB1	BR1	41.5°	72.2°
C1	C2	PB1	BR2	158.2°	38.4°
C2	C1	H5	H6	120.0°	119.9°
C2	C1	H5	H7	120.0°	119.9°
C2	C1	H6	H7	120.0°	119.9°
PB1	C2	H1	H2	118.7°	119.8°
C2	PB1	C3	BR1	113.5°	108.6°
C2	PB1	C3	BR2	130.6°	140.8°
C2	PB1	BR1	BR2	131.0°	141.1°
C2	PB1	C3	C4	17.3°	163.7°
C2	PB1	C3	H3	137.1°	76.0°
C2	PB1	C3	H4	102.6°	43.3°
PB1	C2	C1	H5	180.0°	62.3°
PB1	C2	C1	H6	60.0°	57.7°
PB1	C2	C1	H7	60.0°	177.7°
H1	C2	PB1	C3	148.8°	28.2°
H1	C2	PB1	BR1	78.9°	167.9°
H1	C2	PB1	BR2	37.8°	81.5°
H1	C2	C1	H5	59.6°	178.1°
H1	C2	C1	H6	60.4°	61.9°
H1	C2	C1	H7	179.6°	58.1°
H2	C2	PB1	C3	29.6°	91.6°
H2	C2	PB1	BR1	161.9°	48.1°
H2	C2	PB1	BR2	81.4°	158.7°
H2	C2	C1	H5	59.6°	58.1°
H2	C2	C1	H6	179.6°	178.1°
H2	C2	C1	H7	60.4°	61.9°
C3	PB1	BR1	BR2	110.7°	110.6°
PB1	C3	C4	H3	119.9°	120.2°
PB1	C3	C4	H4	119.8°	120.2°
PB1	C3	H3	H4	120.4°	119.2°
PB1	C3	C4	H8	180.0°	60.0°
PB1	C3	C4	H9	60.0°	180.0°
PB1	C3	C4	H10	60.0°	60.0°
BR1	PB1	C3	C4	96.3°	87.7°
BR1	PB1	C3	H3	23.6°	32.6°
BR1	PB1	C3	H4	143.9°	151.9°
C4	C3	H3	H4	120.5°	119.7°
C4	C3	PB1	BR2	147.9°	22.8°
C3	C4	H8	H9	120.0°	120.0°
C3	C4	H8	H10	120.0°	119.9°
C3	C4	H9	H10	120.0°	119.9°
H3	C3	PB1	BR2	92.2°	143.1°
H3	C3	C4	H8	60.1°	60.2°
H3	C3	C4	H9	179.9°	59.8°
H3	C3	C4	H10	59.9°	179.8°
H4	C3	PB1	BR2	28.0°	97.5°
H4	C3	C4	H8	60.2°	179.9°
H4	C3	C4	H9	59.8°	59.8°
H4	C3	C4	H10	179.8°	60.2°
H5	C1	H6	H7	120.0°	120.2°
H8	C4	H9	H10	119.9°	120.1°

258009

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