JDM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C2	doub	1.22Å	1.29Å
N3	C2	sing	1.34Å	1.43Å
N3	C4	sing	1.38Å	1.41Å
C2	N1	sing	1.34Å	1.36Å
OAK	CAI	doub	1.21Å	1.29Å
OAJ	CAI	sing	1.35Å	1.29Å
N1	C6	sing	1.35Å	1.39Å
C4	CAI	sing	1.48Å	1.47Å
C4	C5	doub	1.36Å	1.41Å
C6	C5	sing	1.47Å	1.41Å
C6	O6	doub	1.22Å	1.22Å
C5	CAL	sing	1.51Å	1.51Å
CAL	CAM	sing	1.53Å	1.59Å
CAM	CAN	sing	1.51Å	1.48Å
CAT	OAU	sing	1.43Å	1.37Å
CAT	CAS	sing	1.51Å	1.41Å
CAN	CAS	doub	1.38Å	1.40Å	Aromatic
CAN	CAO	sing	1.38Å	1.42Å	Aromatic
CAS	CAR	sing	1.38Å	1.42Å	Aromatic
CAO	CAP	doub	1.38Å	1.40Å	Aromatic
CAR	CAQ	doub	1.38Å	1.36Å	Aromatic
CAP	CAQ	sing	1.38Å	1.38Å	Aromatic
OAJ	H1	sing	0.97Å	0.95Å
N3	H2	sing	0.97Å	1.00Å
N1	H3	sing	0.97Å	1.00Å
CAL	H4	sing	1.09Å	1.10Å
CAL	H5	sing	1.09Å	1.10Å
CAM	H6	sing	1.09Å	1.10Å
CAM	H7	sing	1.09Å	1.10Å
CAO	H8	sing	1.08Å	1.08Å
CAP	H9	sing	1.08Å	1.08Å
CAQ	H10	sing	1.08Å	1.08Å
CAR	H11	sing	1.08Å	1.08Å
CAT	H12	sing	1.09Å	1.10Å
CAT	H13	sing	1.09Å	1.10Å
OAU	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C2	N3	114.5°	119.1°
O2	C2	N1	124.6°	119.1°
C2	N3	C4	119.8°	121.2°
N3	C2	N1	120.8°	121.7°
C2	N3	H2	120.1°	119.4°
N3	C4	CAI	118.6°	120.3°
N3	C4	C5	116.8°	119.4°
C4	N3	H2	120.1°	119.4°
C2	N1	C6	120.9°	120.4°
C2	N1	H3	119.6°	119.8°
OAK	CAI	OAJ	134.1°	120.0°
OAK	CAI	C4	109.5°	120.0°
OAJ	CAI	C4	115.0°	120.0°
CAI	OAJ	H1	109.5°	117.0°
N1	C6	C5	118.7°	118.8°
N1	C6	O6	115.5°	120.6°
C6	N1	H3	119.6°	119.8°
CAI	C4	C5	123.5°	120.3°
C4	C5	C6	122.1°	118.4°
C4	C5	CAL	120.6°	120.8°
C5	C6	O6	125.7°	120.6°
C6	C5	CAL	117.2°	120.8°
C5	CAL	CAM	109.3°	109.5°
C5	CAL	H4	109.5°	109.5°
C5	CAL	H5	109.5°	109.5°
CAL	CAM	CAN	111.5°	109.5°
CAM	CAL	H4	109.5°	109.5°
CAM	CAL	H5	109.5°	109.5°
CAL	CAM	H6	109.0°	109.4°
CAL	CAM	H7	109.0°	109.4°
CAM	CAN	CAS	123.2°	120.0°
CAM	CAN	CAO	117.2°	120.0°
CAN	CAM	H6	109.0°	109.5°
CAN	CAM	H7	108.9°	109.5°
OAU	CAT	CAS	115.0°	109.5°
OAU	CAT	H12	108.1°	109.5°
OAU	CAT	H13	108.1°	109.4°
CAT	OAU	H14	109.5°	114.0°
CAT	CAS	CAN	122.4°	120.0°
CAT	CAS	CAR	120.7°	119.9°
CAS	CAT	H12	108.1°	109.4°
CAS	CAT	H13	108.1°	109.5°
CAS	CAN	CAO	119.6°	120.0°
CAN	CAS	CAR	116.8°	120.0°
CAN	CAO	CAP	122.0°	120.0°
CAN	CAO	H8	119.0°	120.0°
CAS	CAR	CAQ	122.4°	119.9°
CAS	CAR	H11	118.8°	120.0°
CAO	CAP	CAQ	117.0°	120.0°
CAP	CAO	H8	119.0°	120.0°
CAO	CAP	H9	121.5°	120.0°
CAR	CAQ	CAP	121.6°	120.0°
CAR	CAQ	H10	119.2°	120.0°
CAQ	CAR	H11	118.8°	120.0°
CAQ	CAP	H9	121.5°	120.0°
CAP	CAQ	H10	119.2°	120.0°
H4	CAL	H5	109.5°	109.4°
H6	CAM	H7	109.5°	109.5°
H12	CAT	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C2	N3	N1	178.6°	179.9°
O2	C2	N3	C4	177.5°	180.0°
O2	C2	N1	C6	179.4°	180.0°
O2	C2	N3	H2	2.5°	0.0°
O2	C2	N1	H3	0.7°	0.1°
C2	N3	C4	H2	180.0°	180.0°
N3	C2	N1	C6	2.2°	0.1°
C2	N3	C4	CAI	176.1°	180.0°
C2	N3	C4	C5	7.5°	0.3°
N3	C2	N1	H3	177.8°	180.0°
C4	N3	C2	N1	1.1°	0.1°
N3	C4	CAI	OAK	47.8°	173.5°
N3	C4	CAI	OAJ	120.6°	6.5°
N3	C4	CAI	C5	167.8°	179.7°
N3	C4	C5	C6	11.1°	0.5°
N3	C4	C5	CAL	171.4°	179.7°
C2	N1	C6	H3	180.0°	179.9°
C2	N1	C6	C5	1.2°	0.3°
C2	N1	C6	O6	178.0°	180.0°
N1	C2	N3	H2	178.9°	179.9°
OAK	CAI	OAJ	C4	164.8°	180.0°
OAK	CAI	C4	C5	120.0°	6.2°
OAK	CAI	OAJ	H1	0.0°	0.0°
OAJ	CAI	C4	C5	71.5°	173.8°
N1	C6	C5	C4	8.1°	0.5°
N1	C6	C5	O6	176.4°	179.7°
N1	C6	C5	CAL	174.3°	179.7°
CAI	C4	C5	C6	179.1°	179.8°
CAI	C4	C5	CAL	3.4°	0.0°
C4	CAI	OAJ	H1	164.8°	180.0°
CAI	C4	N3	H2	3.9°	0.0°
C4	C5	C6	CAL	177.6°	179.8°
C4	C5	C6	O6	175.5°	179.8°
C4	C5	CAL	CAM	106.4°	89.5°
C5	C4	N3	H2	172.6°	179.7°
C4	C5	CAL	H4	13.6°	30.5°
C4	C5	CAL	H5	133.6°	150.5°
C6	C5	CAL	CAM	76.0°	90.7°
C5	C6	N1	H3	178.8°	179.8°
C6	C5	CAL	H4	164.1°	149.2°
C6	C5	CAL	H5	44.0°	29.3°
O6	C6	C5	CAL	2.1°	0.0°
O6	C6	N1	H3	2.0°	0.1°
C5	CAL	CAM	H4	120.0°	120.0°
C5	CAL	CAM	H5	120.0°	120.0°
C5	CAL	CAM	CAN	163.4°	175.6°
C5	CAL	H4	H5	120.1°	120.0°
C5	CAL	CAM	H6	76.3°	55.5°
C5	CAL	CAM	H7	43.1°	64.4°
CAL	CAM	CAN	H6	120.3°	120.0°
CAL	CAM	CAN	H7	120.3°	120.0°
CAL	CAM	CAN	CAS	93.3°	89.4°
CAL	CAM	CAN	CAO	84.4°	90.3°
CAM	CAL	H4	H5	120.1°	120.0°
CAL	CAM	H6	H7	119.1°	119.9°
CAM	CAN	CAS	CAT	2.0°	0.0°
CAM	CAN	CAS	CAO	177.7°	179.7°
CAM	CAN	CAS	CAR	178.1°	179.7°
CAM	CAN	CAO	CAP	178.9°	180.0°
CAN	CAM	CAL	H4	43.4°	64.4°
CAN	CAM	CAL	H5	76.6°	55.5°
CAN	CAM	H6	H7	119.0°	120.0°
CAM	CAN	CAO	H8	1.1°	0.1°
OAU	CAT	CAS	H12	120.8°	120.1°
OAU	CAT	CAS	H13	120.8°	120.0°
OAU	CAT	CAS	CAN	95.9°	177.6°
OAU	CAT	CAS	CAR	88.1°	2.6°
OAU	CAT	H12	H13	117.5°	120.0°
CAT	CAS	CAN	CAR	176.1°	179.7°
CAT	CAS	CAN	CAO	175.7°	179.7°
CAT	CAS	CAR	CAQ	172.0°	179.8°
CAT	CAS	CAR	H11	8.1°	0.0°
CAS	CAT	H12	H13	117.5°	120.0°
CAS	CAT	OAU	H14	180.0°	179.9°
CAS	CAN	CAO	CAP	1.1°	0.3°
CAN	CAS	CAR	CAQ	4.2°	0.5°
CAS	CAN	CAM	H6	146.4°	30.6°
CAS	CAN	CAM	H7	27.0°	150.6°
CAS	CAN	CAO	H8	178.9°	179.8°
CAN	CAS	CAR	H11	175.8°	179.7°
CAN	CAS	CAT	H12	143.3°	57.6°
CAN	CAS	CAT	H13	24.9°	62.4°
CAO	CAN	CAS	CAR	0.4°	0.6°
CAN	CAO	CAP	H8	180.0°	179.9°
CAN	CAO	CAP	CAQ	5.3°	0.1°
CAO	CAN	CAM	H6	35.9°	149.7°
CAO	CAN	CAM	H7	155.3°	29.7°
CAN	CAO	CAP	H9	174.7°	180.0°
CAS	CAR	CAQ	H11	180.0°	179.8°
CAS	CAR	CAQ	CAP	8.9°	0.3°
CAS	CAR	CAQ	H10	171.1°	179.7°
CAR	CAS	CAT	H12	32.7°	122.7°
CAR	CAS	CAT	H13	151.1°	117.3°
CAO	CAP	CAQ	CAR	9.1°	0.0°
CAO	CAP	CAQ	H9	180.0°	179.9°
CAO	CAP	CAQ	H10	170.9°	180.0°
CAR	CAQ	CAP	H10	180.0°	180.0°
CAR	CAQ	CAP	H9	170.9°	180.0°
CAQ	CAP	CAO	H8	174.7°	180.0°
CAP	CAQ	CAR	H11	171.1°	180.0°
H4	CAL	CAM	H6	163.7°	175.6°
H4	CAL	CAM	H7	76.9°	55.6°
H5	CAL	CAM	H6	43.7°	64.5°
H5	CAL	CAM	H7	163.1°	175.6°
H8	CAO	CAP	H9	5.3°	0.1°
H9	CAP	CAQ	H10	9.1°	0.0°
H10	CAQ	CAR	H11	8.9°	0.0°
H12	CAT	OAU	H14	59.2°	60.0°
H13	CAT	OAU	H14	59.2°	60.1°

Release date:	2014-02-26
Definition date:	2013-02-27
Last modified:	2014-02-21
Release status:	REL
Processing site:	PDBJ
Derived from:	4JD4