M1D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.37Å
C	O1	sing	1.34Å	1.24Å
C	C1	sing	1.51Å	1.51Å
C1	C2	sing	1.53Å	1.54Å
C10	N3	sing	1.46Å	1.49Å
N1	C4	doub	1.31Å	1.39Å	Aromatic
N1	C5	sing	1.34Å	1.32Å	Aromatic
N3	C5	sing	1.39Å	1.38Å
N3	C9	sing	1.35Å	1.42Å
C2	C3	sing	1.53Å	1.50Å
C4	N	sing	1.35Å	1.34Å	Aromatic
C5	C6	doub	1.39Å	1.38Å	Aromatic
O3	C9	doub	1.22Å	1.25Å
C9	N2	sing	1.34Å	1.42Å
N	C6	sing	1.38Å	1.38Å	Aromatic
N	C3	sing	1.47Å	1.47Å
C6	C7	sing	1.41Å	1.40Å
N2	C7	sing	1.35Å	1.44Å
N2	C8	sing	1.46Å	1.44Å
C7	O2	doub	1.22Å	1.26Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
O1	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	O1	120.9°	120.0°
O	C	C1	122.7°	120.0°
O1	C	C1	116.4°	120.0°
C	O1	H14	109.5°	117.0°
C	C1	C2	109.3°	109.5°
C	C1	H12	109.5°	109.5°
C	C1	H13	109.5°	109.5°
C1	C2	C3	109.3°	109.5°
C1	C2	H10	109.5°	109.5°
C1	C2	H11	109.5°	109.5°
C2	C1	H12	109.5°	109.4°
C2	C1	H13	109.5°	109.4°
C10	N3	C5	121.5°	120.0°
C10	N3	C9	121.4°	120.0°
N3	C10	H1	109.5°	109.5°
N3	C10	H2	109.5°	109.5°
N3	C10	H3	109.5°	109.4°
C4	N1	C5	110.0°	109.8°
N1	C4	N	108.9°	109.7°
N1	C4	H4	125.5°	125.2°
N1	C5	N3	128.9°	133.9°
N1	C5	C6	105.1°	107.3°
C5	N3	C9	117.1°	120.1°
N3	C5	C6	125.8°	118.8°
N3	C9	O3	120.0°	119.2°
N3	C9	N2	119.3°	121.7°
C2	C3	N	113.5°	109.5°
C2	C3	H8	108.5°	109.5°
C2	C3	H9	108.4°	109.5°
C3	C2	H10	109.5°	109.5°
C3	C2	H11	109.5°	109.5°
C4	N	C6	104.6°	107.0°
C4	N	C3	126.4°	126.5°
N	C4	H4	125.5°	125.1°
C5	C6	N	111.1°	106.2°
C5	C6	C7	118.0°	119.2°
O3	C9	N2	120.5°	119.1°
C9	N2	C7	120.6°	120.9°
C9	N2	C8	122.4°	119.5°
C6	N	C3	128.6°	126.5°
N	C6	C7	130.9°	134.6°
N	C3	H8	108.4°	109.4°
N	C3	H9	108.4°	109.5°
C6	C7	N2	119.1°	119.3°
C6	C7	O2	122.1°	120.4°
C7	N2	C8	117.0°	119.5°
N2	C7	O2	118.8°	120.4°
N2	C8	H5	109.5°	109.5°
N2	C8	H6	109.5°	109.5°
N2	C8	H7	109.5°	109.4°
H1	C10	H2	109.4°	109.5°
H1	C10	H3	109.5°	109.5°
H2	C10	H3	109.5°	109.4°
H5	C8	H6	109.5°	109.5°
H5	C8	H7	109.5°	109.5°
H6	C8	H7	109.5°	109.5°
H8	C3	H9	109.5°	109.5°
H10	C2	H11	109.5°	109.4°
H12	C1	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C1	178.8°	180.0°
O	C	C1	C2	145.6°	0.0°
O	C	C1	H12	25.6°	120.0°
O	C	C1	H13	94.4°	120.0°
O	C	O1	H14	0.0°	0.0°
O1	C	C1	C2	33.2°	180.0°
O1	C	C1	H12	153.2°	60.0°
O1	C	C1	H13	86.7°	60.0°
C	C1	C2	H12	120.0°	120.0°
C	C1	C2	H13	120.0°	120.0°
C	C1	C2	C3	176.6°	180.0°
C	C1	C2	H10	63.5°	60.0°
C	C1	C2	H11	56.6°	60.0°
C	C1	H12	H13	120.1°	120.0°
C1	C	O1	H14	178.9°	180.0°
C1	C2	C3	H10	120.0°	120.0°
C1	C2	C3	H11	120.0°	120.1°
C1	C2	C3	N	73.2°	180.0°
C1	C2	C3	H8	47.4°	60.0°
C1	C2	C3	H9	166.3°	60.0°
C1	C2	H10	H11	120.1°	120.0°
C2	C1	H12	H13	120.1°	119.9°
C10	N3	C5	N1	1.6°	0.1°
C10	N3	C5	C9	179.7°	179.9°
C10	N3	C5	C6	177.2°	180.0°
C10	N3	C9	O3	1.8°	0.1°
C10	N3	C9	N2	177.1°	179.7°
N3	C10	H1	H2	120.0°	120.0°
N3	C10	H1	H3	120.0°	120.0°
N3	C10	H2	H3	120.0°	119.9°
C4	N1	C5	N3	178.2°	180.0°
N1	C4	N	H4	180.0°	180.0°
C4	N1	C5	C6	2.0°	0.0°
N1	C4	N	C6	3.5°	0.0°
N1	C4	N	C3	177.7°	180.0°
N1	C5	N3	C6	175.5°	180.0°
N1	C5	N3	C9	178.7°	180.0°
C5	N1	C4	N	1.0°	0.0°
N1	C5	C6	N	4.3°	0.0°
N1	C5	C6	C7	178.1°	179.8°
C5	N1	C4	H4	179.0°	180.0°
C5	N3	C9	O3	178.6°	180.0°
C5	N3	C9	N2	3.2°	0.4°
N3	C5	C6	N	179.3°	180.0°
N3	C5	C6	C7	1.7°	0.2°
C5	N3	C10	H1	180.0°	89.9°
C5	N3	C10	H2	60.0°	150.0°
C5	N3	C10	H3	60.0°	30.1°
C9	N3	C5	C6	3.1°	0.1°
N3	C9	O3	N2	175.3°	179.7°
N3	C9	N2	C7	2.1°	0.4°
N3	C9	N2	C8	179.3°	179.7°
C9	N3	C10	H1	0.3°	90.0°
C9	N3	C10	H2	119.7°	30.1°
C9	N3	C10	H3	120.3°	150.0°
C2	C3	N	C4	95.1°	94.9°
C2	C3	N	C6	92.2°	85.0°
C2	C3	N	H8	120.6°	120.0°
C2	C3	N	H9	120.6°	120.0°
C2	C3	H8	H9	118.2°	120.1°
C3	C2	H10	H11	120.1°	120.0°
C3	C2	C1	H12	56.6°	60.0°
C3	C2	C1	H13	63.5°	60.0°
C4	N	C6	C5	4.9°	0.0°
C4	N	C6	C3	174.0°	180.0°
C4	N	C6	C7	177.9°	179.7°
C4	N	C3	H8	25.5°	25.0°
C4	N	C3	H9	144.3°	145.0°
C5	C6	N	C7	177.2°	179.7°
C5	C6	N	C3	178.9°	180.0°
C5	C6	C7	N2	0.3°	0.2°
C5	C6	C7	O2	176.8°	179.8°
O3	C9	N2	C7	177.4°	180.0°
O3	C9	N2	C8	3.9°	0.0°
C9	N2	C7	C6	0.6°	0.1°
C9	N2	C7	C8	178.7°	179.9°
C9	N2	C7	O2	176.6°	179.9°
C9	N2	C8	H5	180.0°	0.0°
C9	N2	C8	H6	60.0°	120.0°
C9	N2	C8	H7	60.0°	120.0°
N	C6	C7	N2	177.4°	179.9°
N	C6	C7	O2	0.2°	0.1°
C6	N	C4	H4	176.5°	180.0°
C6	N	C3	H8	147.2°	155.0°
C6	N	C3	H9	28.4°	35.0°
C3	N	C6	C7	3.9°	0.3°
C3	N	C4	H4	2.3°	0.0°
N	C3	H8	H9	118.1°	120.0°
N	C3	C2	H10	166.9°	60.0°
N	C3	C2	H11	46.8°	59.9°
C6	C7	N2	O2	177.2°	180.0°
C6	C7	N2	C8	179.3°	180.0°
C7	N2	C8	H5	1.3°	180.0°
C7	N2	C8	H6	118.7°	59.9°
C7	N2	C8	H7	121.3°	60.1°
C8	N2	C7	O2	2.1°	0.0°
N2	C8	H5	H6	120.0°	120.0°
N2	C8	H5	H7	120.0°	120.0°
N2	C8	H6	H7	120.0°	120.0°
H1	C10	H2	H3	120.0°	120.0°
H5	C8	H6	H7	120.0°	120.0°
H8	C3	C2	H10	72.6°	179.9°
H8	C3	C2	H11	167.4°	60.0°
H9	C3	C2	H10	46.3°	60.0°
H9	C3	C2	H11	73.8°	180.0°
H10	C2	C1	H12	176.6°	180.0°
H10	C2	C1	H13	56.5°	60.0°
H11	C2	C1	H12	63.4°	60.1°
H11	C2	C1	H13	176.6°	180.0°

Release date:	2019-12-25
Definition date:	2019-03-18
Last modified:	2019-12-20
Release status:	REL
Processing site:	RCSB
Derived from:	6OA0