ND3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OAC	CAJ	doub	1.21Å	1.24Å
CAJ	OAE	sing	1.34Å	1.26Å
CAJ	CAO	sing	1.51Å	1.55Å
CAO	OAH	sing	1.43Å	1.48Å
CAO	CAI	sing	1.53Å	1.53Å
CAO	CAN	sing	1.53Å	1.57Å
CAI	CAL	sing	1.53Å	1.53Å
CAL	OAF	sing	1.43Å	1.47Å
CAL	CAM	sing	1.53Å	1.51Å
CAM	OAG	sing	1.43Å	1.46Å
CAM	CAK	sing	1.51Å	1.45Å
CAK	OAD	doub	1.21Å	1.24Å
CAK	CAN	sing	1.51Å	1.44Å
CAN	CAB	sing	1.53Å	1.58Å
CAN	CAA	sing	1.53Å	1.57Å
OAE	HAE	sing	0.97Å	0.95Å
OAH	HAH	sing	0.97Å	0.95Å
CAI	HAI1	sing	1.09Å	1.10Å
CAI	HAI2	sing	1.09Å	1.10Å
CAL	HAL	sing	1.09Å	1.10Å
OAF	HAF	sing	0.97Å	0.95Å
CAM	HAM	sing	1.09Å	1.10Å
OAG	HAG	sing	0.97Å	0.95Å
CAB	HAB1	sing	1.09Å	1.10Å
CAB	HAB2	sing	1.09Å	1.10Å
CAB	HAB3	sing	1.09Å	1.10Å
CAA	HAA1	sing	1.09Å	1.10Å
CAA	HAA2	sing	1.09Å	1.10Å
CAA	HAA3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
OAC	CAJ	OAE	126.4°	120.0°
OAC	CAJ	CAO	118.0°	120.0°
OAE	CAJ	CAO	115.6°	120.0°
CAJ	OAE	HAE	109.5°	117.0°
CAJ	CAO	OAH	107.9°	109.5°
CAJ	CAO	CAI	111.2°	109.5°
CAJ	CAO	CAN	110.9°	109.5°
OAH	CAO	CAI	110.0°	109.5°
OAH	CAO	CAN	107.7°	109.5°
CAO	OAH	HAH	109.5°	114.0°
CAI	CAO	CAN	109.1°	109.4°
CAO	CAI	CAL	110.9°	109.8°
CAO	CAI	HAI1	109.1°	109.4°
CAO	CAI	HAI2	109.1°	109.4°
CAO	CAN	CAK	107.9°	108.5°
CAO	CAN	CAB	112.2°	109.6°
CAO	CAN	CAA	108.2°	109.6°
CAI	CAL	OAF	110.0°	109.4°
CAI	CAL	CAM	111.7°	109.4°
CAL	CAI	HAI1	109.1°	109.4°
CAL	CAI	HAI2	109.1°	109.4°
CAI	CAL	HAL	108.4°	109.4°
OAF	CAL	CAM	108.7°	109.5°
OAF	CAL	HAL	109.2°	109.5°
CAL	OAF	HAF	109.5°	114.0°
CAL	CAM	OAG	106.8°	109.6°
CAL	CAM	CAK	110.8°	108.5°
CAM	CAL	HAL	108.8°	109.6°
CAL	CAM	HAM	107.6°	109.6°
OAG	CAM	CAK	114.8°	109.6°
OAG	CAM	HAM	108.2°	109.6°
CAM	OAG	HAG	109.5°	114.0°
CAM	CAK	OAD	119.1°	120.9°
CAM	CAK	CAN	120.3°	118.3°
CAK	CAM	HAM	108.3°	109.8°
OAD	CAK	CAN	120.1°	120.8°
CAK	CAN	CAB	108.9°	109.6°
CAK	CAN	CAA	111.8°	109.7°
CAB	CAN	CAA	107.9°	109.8°
CAN	CAB	HAB1	109.5°	109.5°
CAN	CAB	HAB2	109.4°	109.5°
CAN	CAB	HAB3	109.4°	109.5°
CAN	CAA	HAA1	109.5°	109.5°
CAN	CAA	HAA2	109.4°	109.4°
CAN	CAA	HAA3	109.5°	109.5°
HAI1	CAI	HAI2	109.5°	109.4°
HAB1	CAB	HAB2	109.5°	109.5°
HAB1	CAB	HAB3	109.5°	109.4°
HAB2	CAB	HAB3	109.5°	109.5°
HAA1	CAA	HAA2	109.5°	109.5°
HAA1	CAA	HAA3	109.4°	109.5°
HAA2	CAA	HAA3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OAC	CAJ	OAE	CAO	179.3°	179.7°
OAC	CAJ	CAO	OAH	156.1°	145.6°
OAC	CAJ	CAO	CAI	35.4°	25.6°
OAC	CAJ	CAO	CAN	86.2°	94.3°
OAC	CAJ	OAE	HAE	0.0°	0.0°
OAE	CAJ	CAO	OAH	24.5°	34.1°
OAE	CAJ	CAO	CAI	145.2°	154.1°
OAE	CAJ	CAO	CAN	93.2°	85.9°
CAJ	CAO	OAH	CAI	121.5°	120.0°
CAJ	CAO	OAH	CAN	119.8°	120.0°
CAJ	CAO	CAI	CAN	122.7°	120.0°
CAJ	CAO	CAI	CAL	179.0°	176.5°
CAJ	CAO	CAN	CAK	177.5°	174.6°
CAJ	CAO	CAN	CAB	57.5°	54.9°
CAJ	CAO	CAN	CAA	61.3°	65.7°
CAO	CAJ	OAE	HAE	179.3°	179.7°
CAJ	CAO	OAH	HAH	180.0°	60.0°
CAJ	CAO	CAI	HAI1	58.8°	56.4°
CAJ	CAO	CAI	HAI2	60.8°	63.5°
OAH	CAO	CAI	CAN	117.9°	120.0°
OAH	CAO	CAI	CAL	59.6°	56.4°
OAH	CAO	CAN	CAK	64.7°	65.4°
OAH	CAO	CAN	CAB	175.4°	174.9°
OAH	CAO	CAN	CAA	56.5°	54.3°
OAH	CAO	CAI	HAI1	60.6°	63.7°
OAH	CAO	CAI	HAI2	179.8°	176.4°
CAO	CAI	CAL	HAI1	120.2°	120.1°
CAO	CAI	CAL	HAI2	120.2°	120.1°
CAO	CAI	CAL	OAF	176.5°	176.4°
CAO	CAI	CAL	CAM	55.7°	63.6°
CAI	CAO	CAN	CAK	54.7°	54.6°
CAI	CAO	CAN	CAB	65.3°	65.1°
CAI	CAO	CAN	CAA	175.8°	174.3°
CAI	CAO	OAH	HAH	58.5°	60.0°
CAO	CAI	HAI1	HAI2	119.3°	119.9°
CAO	CAI	CAL	HAL	64.1°	56.4°
CAN	CAO	CAI	CAL	58.3°	63.6°
CAO	CAN	CAK	CAM	53.8°	51.3°
CAO	CAN	CAK	OAD	133.6°	128.7°
CAO	CAN	CAK	CAB	122.0°	119.7°
CAO	CAN	CAK	CAA	118.8°	119.7°
CAO	CAN	CAB	CAA	119.0°	120.5°
CAN	CAO	OAH	HAH	60.2°	180.0°
CAN	CAO	CAI	HAI1	178.5°	176.3°
CAN	CAO	CAI	HAI2	61.9°	56.5°
CAO	CAN	CAB	HAB1	180.0°	61.8°
CAO	CAN	CAB	HAB2	60.0°	178.2°
CAO	CAN	CAB	HAB3	60.0°	58.2°
CAO	CAN	CAA	HAA1	180.0°	60.0°
CAO	CAN	CAA	HAA2	60.0°	179.9°
CAO	CAN	CAA	HAA3	60.0°	60.0°
CAI	CAL	OAF	CAM	122.6°	119.9°
CAI	CAL	OAF	HAL	118.9°	119.9°
CAI	CAL	CAM	HAL	119.6°	120.0°
CAI	CAL	CAM	OAG	174.3°	174.3°
CAI	CAL	CAM	CAK	48.6°	54.7°
CAL	CAI	HAI1	HAI2	119.4°	119.8°
CAI	CAL	OAF	HAF	180.0°	180.0°
CAI	CAL	CAM	HAM	69.7°	65.3°
OAF	CAL	CAM	HAL	118.8°	120.1°
OAF	CAL	CAM	OAG	64.1°	65.7°
OAF	CAL	CAM	CAK	170.2°	174.6°
OAF	CAL	CAI	HAI1	63.3°	56.3°
OAF	CAL	CAI	HAI2	56.3°	63.5°
OAF	CAL	CAM	HAM	51.9°	54.7°
CAL	CAM	OAG	CAK	123.2°	119.0°
CAL	CAM	OAG	HAM	115.6°	120.4°
CAL	CAM	CAK	HAM	117.8°	119.8°
CAL	CAM	CAK	OAD	136.1°	128.6°
CAL	CAM	CAK	CAN	51.2°	51.4°
CAM	CAL	CAI	HAI1	175.9°	176.3°
CAM	CAL	CAI	HAI2	64.5°	56.5°
CAM	CAL	OAF	HAF	57.4°	60.1°
CAL	CAM	OAG	HAG	130.2°	180.0°
OAG	CAM	CAK	HAM	121.1°	120.5°
OAG	CAM	CAK	OAD	15.0°	9.0°
OAG	CAM	CAK	CAN	172.3°	171.1°
OAG	CAM	CAL	HAL	54.7°	54.4°
CAM	CAK	OAD	CAN	172.7°	180.0°
CAM	CAK	CAN	CAB	68.2°	68.4°
CAM	CAK	CAN	CAA	172.6°	171.1°
CAK	CAM	CAL	HAL	71.0°	65.3°
CAK	CAM	OAG	HAG	6.9°	61.0°
OAD	CAK	CAN	CAB	104.4°	111.6°
OAD	CAK	CAN	CAA	14.7°	9.0°
OAD	CAK	CAM	HAM	106.1°	111.5°
CAK	CAN	CAB	CAA	121.6°	120.5°
CAN	CAK	CAM	HAM	66.6°	68.4°
CAK	CAN	CAB	HAB1	60.6°	179.2°
CAK	CAN	CAB	HAB2	59.4°	59.2°
CAK	CAN	CAB	HAB3	179.4°	60.8°
CAK	CAN	CAA	HAA1	61.3°	59.0°
CAK	CAN	CAA	HAA2	178.7°	61.0°
CAK	CAN	CAA	HAA3	58.7°	179.0°
CAN	CAB	HAB1	HAB2	120.0°	120.0°
CAN	CAB	HAB1	HAB3	120.0°	120.0°
CAN	CAB	HAB2	HAB3	120.0°	120.0°
CAB	CAN	CAA	HAA1	58.5°	179.5°
CAB	CAN	CAA	HAA2	61.6°	59.5°
CAB	CAN	CAA	HAA3	178.4°	60.5°
CAA	CAN	CAB	HAB1	61.0°	58.7°
CAA	CAN	CAB	HAB2	179.0°	61.3°
CAA	CAN	CAB	HAB3	59.0°	178.7°
CAN	CAA	HAA1	HAA2	120.0°	120.0°
CAN	CAA	HAA1	HAA3	120.0°	120.0°
CAN	CAA	HAA2	HAA3	120.0°	120.0°
HAI1	CAI	CAL	HAL	56.1°	63.6°
HAI2	CAI	CAL	HAL	175.7°	176.5°
HAL	CAL	OAF	HAF	61.1°	60.0°
HAL	CAL	CAM	HAM	170.7°	174.7°
HAM	CAM	OAG	HAG	114.2°	59.6°
HAB1	CAB	HAB2	HAB3	120.0°	120.0°
HAA1	CAA	HAA2	HAA3	120.0°	120.0°

Release date:	2015-03-25
Definition date:	2014-01-10
Last modified:	2015-03-20
Release status:	REL
Processing site:	EBI
Derived from:	4CKY