3E1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O12	C91	doub	1.21Å	1.24Å
CM1	C91	sing	1.51Å	1.50Å
C91	N1	sing	1.35Å	1.35Å
C61	C51	doub	1.38Å	1.39Å	Aromatic
C61	C11	sing	1.39Å	1.39Å	Aromatic
N1	C11	sing	1.40Å	1.44Å
C51	C41	sing	1.39Å	1.40Å	Aromatic
C11	C21	doub	1.39Å	1.40Å	Aromatic
C41	O41	sing	1.36Å	1.36Å
C41	C31	doub	1.40Å	1.40Å	Aromatic
O4	C4	sing	1.36Å	1.37Å
C21	C31	sing	1.39Å	1.40Å	Aromatic
C31	C3	sing	1.48Å	1.53Å
C4	C3	doub	1.40Å	1.41Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C3	C2	sing	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C2	C1	doub	1.39Å	1.39Å	Aromatic
C6	C1	sing	1.39Å	1.40Å	Aromatic
C1	N	sing	1.40Å	1.46Å
N	C	sing	1.35Å	1.35Å
O11	C	doub	1.21Å	1.23Å
C	CM	sing	1.51Å	1.51Å
C2	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
N	H4	sing	0.97Å	1.00Å
CM	H5	sing	1.09Å	1.10Å
CM	H6	sing	1.09Å	1.10Å
CM	H7	sing	1.09Å	1.10Å
O4	H8	sing	0.97Å	0.95Å
C21	H9	sing	1.08Å	1.08Å
C51	H10	sing	1.08Å	1.08Å
C61	H11	sing	1.08Å	1.08Å
N1	H12	sing	0.97Å	1.00Å
CM1	H13	sing	1.09Å	1.10Å
CM1	H14	sing	1.09Å	1.10Å
CM1	H15	sing	1.09Å	1.10Å
O41	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O12	C91	CM1	119.7°	120.0°
O12	C91	N1	121.8°	120.0°
CM1	C91	N1	118.5°	120.0°
C91	CM1	H13	109.5°	109.5°
C91	CM1	H14	109.5°	109.4°
C91	CM1	H15	109.5°	109.4°
C91	N1	C11	113.9°	120.0°
C91	N1	H12	123.0°	119.9°
C51	C61	C11	119.5°	120.2°
C61	C51	C41	120.7°	120.1°
C61	C51	H10	119.6°	119.9°
C51	C61	H11	120.3°	119.9°
C61	C11	N1	120.6°	119.9°
C61	C11	C21	119.9°	120.1°
C11	C61	H11	120.2°	119.9°
N1	C11	C21	119.4°	120.0°
C11	N1	H12	123.0°	120.0°
C51	C41	O41	119.3°	120.0°
C51	C41	C31	120.5°	119.9°
C41	C51	H10	119.6°	120.0°
C11	C21	C31	121.0°	119.9°
C11	C21	H9	119.5°	120.0°
O41	C41	C31	120.1°	120.1°
C41	O41	H16	109.5°	114.0°
C41	C31	C21	118.3°	119.8°
C41	C31	C3	121.5°	120.1°
O4	C4	C3	121.0°	120.0°
O4	C4	C5	119.1°	120.0°
C4	O4	H8	109.5°	114.0°
C21	C31	C3	119.9°	120.1°
C31	C21	H9	119.5°	120.1°
C31	C3	C4	122.8°	120.1°
C31	C3	C2	118.5°	120.1°
C3	C4	C5	119.9°	119.9°
C4	C3	C2	118.7°	119.7°
C4	C5	C6	120.7°	120.1°
C4	C5	H2	119.6°	120.0°
C3	C2	C1	121.4°	119.9°
C3	C2	H1	119.3°	120.1°
C5	C6	C1	119.6°	120.2°
C6	C5	H2	119.7°	119.9°
C5	C6	H3	120.2°	119.9°
C2	C1	C6	119.8°	120.1°
C2	C1	N	118.9°	119.9°
C1	C2	H1	119.3°	120.0°
C6	C1	N	121.1°	120.0°
C1	C6	H3	120.2°	119.8°
C1	N	C	114.5°	120.0°
C1	N	H4	122.7°	120.0°
N	C	O11	121.4°	120.0°
N	C	CM	119.3°	120.0°
C	N	H4	122.8°	120.0°
O11	C	CM	119.4°	120.0°
C	CM	H5	109.5°	109.5°
C	CM	H6	109.4°	109.5°
C	CM	H7	109.5°	109.5°
H5	CM	H6	109.5°	109.5°
H5	CM	H7	109.5°	109.5°
H6	CM	H7	109.5°	109.4°
H13	CM1	H14	109.4°	109.5°
H13	CM1	H15	109.5°	109.5°
H14	CM1	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O12	C91	CM1	N1	179.1°	179.9°
O12	C91	N1	C11	1.9°	5.2°
O12	C91	N1	H12	178.0°	174.9°
O12	C91	CM1	H13	0.0°	90.0°
O12	C91	CM1	H14	120.0°	30.1°
O12	C91	CM1	H15	120.0°	150.0°
CM1	C91	N1	C11	179.0°	174.9°
CM1	C91	N1	H12	1.1°	5.0°
C91	CM1	H13	H14	120.0°	120.0°
C91	CM1	H13	H15	120.0°	120.0°
C91	CM1	H14	H15	120.0°	119.9°
C91	N1	C11	C61	59.4°	33.3°
C91	N1	C11	H12	180.0°	179.9°
C91	N1	C11	C21	123.5°	147.0°
N1	C91	CM1	H13	179.1°	89.9°
N1	C91	CM1	H14	60.9°	150.0°
N1	C91	CM1	H15	59.1°	30.1°
C51	C61	C11	H11	180.0°	180.0°
C51	C61	C11	N1	176.7°	179.7°
C61	C51	C41	H10	180.0°	179.9°
C51	C61	C11	C21	0.3°	0.0°
C61	C51	C41	O41	178.0°	180.0°
C61	C51	C41	C31	0.3°	0.0°
C61	C11	N1	C21	177.0°	179.7°
C11	C61	C51	C41	0.3°	0.0°
C61	C11	C21	C31	1.0°	0.1°
C61	C11	C21	H9	179.0°	180.0°
C11	C61	C51	H10	179.7°	180.0°
C61	C11	N1	H12	120.5°	146.6°
N1	C11	C21	C31	176.0°	179.7°
N1	C11	C21	H9	4.0°	0.4°
N1	C11	C61	H11	3.3°	0.3°
C51	C41	O41	C31	178.3°	180.0°
C51	C41	C31	C21	0.4°	0.0°
C51	C41	C31	C3	173.0°	180.0°
C41	C51	C61	H11	179.7°	180.0°
C51	C41	O41	H16	180.0°	90.0°
C11	C21	C31	C41	1.1°	0.0°
C11	C21	C31	H9	180.0°	179.9°
C11	C21	C31	C3	172.5°	179.9°
C21	C11	C61	H11	179.7°	179.9°
C21	C11	N1	H12	56.5°	33.0°
O41	C41	C31	C21	178.7°	180.0°
O41	C41	C31	C3	5.2°	0.0°
O41	C41	C51	H10	1.9°	0.0°
C41	C31	C21	C3	173.6°	180.0°
C41	C31	C3	C4	60.9°	65.0°
C41	C31	C3	C2	122.7°	115.1°
C41	C31	C21	H9	178.9°	179.9°
C31	C41	C51	H10	179.8°	180.0°
C31	C41	O41	H16	1.7°	90.0°
O4	C4	C3	C31	3.4°	0.1°
O4	C4	C3	C5	179.6°	179.9°
O4	C4	C3	C2	179.7°	180.0°
O4	C4	C5	C6	179.0°	179.7°
O4	C4	C5	H2	1.0°	0.1°
C21	C31	C3	C4	125.7°	115.0°
C21	C31	C3	C2	50.6°	64.9°
C31	C3	C4	C2	176.3°	179.9°
C31	C3	C4	C5	176.3°	180.0°
C31	C3	C2	C1	175.4°	180.0°
C31	C3	C2	H1	4.6°	0.1°
C3	C31	C21	H9	7.5°	0.1°
C3	C4	C5	C6	0.6°	0.4°
C4	C3	C2	C1	1.1°	0.1°
C4	C3	C2	H1	178.9°	180.0°
C3	C4	C5	H2	179.4°	179.9°
C3	C4	O4	H8	180.0°	90.0°
C5	C4	C3	C2	0.1°	0.1°
C4	C5	C6	H2	180.0°	179.7°
C4	C5	C6	C1	0.3°	0.6°
C4	C5	C6	H3	179.6°	180.0°
C5	C4	O4	H8	0.4°	90.1°
C3	C2	C1	H1	180.0°	179.9°
C3	C2	C1	C6	1.4°	0.3°
C3	C2	C1	N	173.9°	180.0°
C5	C6	C1	C2	0.7°	0.6°
C5	C6	C1	H3	180.0°	179.4°
C5	C6	C1	N	174.6°	179.7°
C2	C1	C6	N	175.2°	179.7°
C2	C1	N	C	116.9°	33.1°
C2	C1	C6	H3	179.4°	180.0°
C2	C1	N	H4	63.1°	146.8°
C6	C1	N	C	67.9°	147.1°
C6	C1	C2	H1	178.6°	179.8°
C1	C6	C5	H2	179.7°	179.7°
C6	C1	N	H4	112.2°	32.9°
C1	N	C	H4	180.0°	180.0°
C1	N	C	O11	1.3°	5.2°
C1	N	C	CM	179.2°	174.9°
N	C1	C2	H1	6.1°	0.0°
N	C1	C6	H3	5.4°	0.3°
N	C	O11	CM	179.5°	179.9°
N	C	CM	H5	179.5°	90.0°
N	C	CM	H6	60.5°	150.0°
N	C	CM	H7	59.5°	30.0°
O11	C	N	H4	178.7°	174.9°
O11	C	CM	H5	0.0°	90.1°
O11	C	CM	H6	120.0°	30.0°
O11	C	CM	H7	120.0°	150.0°
CM	C	N	H4	0.8°	5.1°
C	CM	H5	H6	120.0°	120.0°
C	CM	H5	H7	120.0°	120.0°
C	CM	H6	H7	120.0°	120.0°
H2	C5	C6	H3	0.3°	0.3°
H5	CM	H6	H7	120.0°	120.0°
H10	C51	C61	H11	0.3°	0.1°
H13	CM1	H14	H15	120.0°	120.0°

Release date:	2014-08-13
Definition date:	2014-08-04
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	3DJI