M2X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C11	doub	1.32Å	1.34Å	Aromatic
N2	C10	sing	1.32Å	1.34Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C10	C9	doub	1.39Å	1.40Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C9	C13	sing	1.39Å	1.42Å	Aromatic
C9	N1	sing	1.40Å	1.42Å
C13	C14	sing	1.51Å	1.51Å
N1	C8	sing	1.35Å	1.35Å
C8	O1	doub	1.21Å	1.23Å
C8	C7	sing	1.51Å	1.54Å
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.51Å	1.53Å
C7	N	sing	1.47Å	1.47Å
BR	C4	sing	1.89Å	1.91Å
C6	C1	sing	1.39Å	1.40Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C1	O	sing	1.36Å	1.37Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
O	C	sing	1.43Å	1.43Å
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.08Å	1.08Å
N	H5	sing	1.01Å	1.00Å
N	H6	sing	1.01Å	1.00Å
C11	H8	sing	1.08Å	1.08Å
C2	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	N2	C10	117.4°	121.8°
N2	C11	C12	123.5°	120.9°
N2	C11	H8	118.2°	119.5°
N2	C10	C9	123.8°	120.6°
N2	C10	H4	118.1°	119.6°
C11	C12	C13	119.7°	119.2°
C12	C11	H8	118.3°	119.6°
C11	C12	H10	120.1°	120.3°
C10	C9	C13	118.2°	119.1°
C10	C9	N1	116.9°	120.4°
C9	C10	H4	118.1°	119.7°
C12	C13	C9	117.3°	118.4°
C12	C13	C14	119.6°	120.8°
C13	C12	H10	120.2°	120.4°
C13	C9	N1	123.1°	120.5°
C9	C13	C14	122.2°	120.8°
C9	N1	C8	132.3°	120.1°
C9	N1	H1	113.8°	120.0°
C13	C14	H11	109.5°	109.5°
C13	C14	H12	109.5°	109.5°
C13	C14	H13	109.5°	109.5°
N1	C8	O1	124.3°	119.9°
N1	C8	C7	115.4°	120.0°
C8	N1	H1	113.9°	119.9°
O1	C8	C7	120.0°	120.0°
C8	C7	C6	115.1°	109.5°
C8	C7	N	107.2°	109.5°
C8	C7	H3	106.7°	109.5°
C6	C5	C4	119.9°	120.0°
C5	C6	C7	120.3°	120.0°
C5	C6	C1	118.4°	120.0°
C6	C5	H2	120.0°	120.0°
C5	C4	BR	119.1°	120.0°
C5	C4	C3	121.6°	120.1°
C4	C5	H2	120.0°	119.9°
C6	C7	N	112.9°	109.4°
C7	C6	C1	121.0°	120.0°
C6	C7	H3	106.9°	109.5°
N	C7	H3	107.5°	109.4°
C7	N	H5	109.5°	111.0°
C7	N	H6	109.4°	111.0°
BR	C4	C3	119.1°	120.0°
C6	C1	O	115.2°	120.1°
C6	C1	C2	120.9°	119.9°
C4	C3	C2	119.2°	120.1°
C4	C3	H17	120.4°	119.9°
O	C1	C2	123.8°	120.1°
C1	O	C	118.1°	117.0°
C1	C2	C3	119.9°	119.9°
C1	C2	H9	120.0°	120.0°
C3	C2	H9	120.1°	120.0°
C2	C3	H17	120.4°	120.0°
O	C	H14	109.5°	109.4°
O	C	H15	109.5°	109.5°
O	C	H16	109.5°	109.5°
H5	N	H6	109.5°	111.0°
H11	C14	H12	109.5°	109.4°
H11	C14	H13	109.4°	109.5°
H12	C14	H13	109.5°	109.4°
H14	C	H15	109.4°	109.5°
H14	C	H16	109.5°	109.4°
H15	C	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C11	C12	H8	180.0°	180.0°
C11	N2	C10	C9	0.5°	0.0°
N2	C11	C12	C13	0.4°	0.3°
C11	N2	C10	H4	179.5°	179.7°
N2	C11	C12	H10	179.6°	180.0°
C10	N2	C11	C12	0.5°	0.0°
N2	C10	C9	H4	180.0°	179.7°
N2	C10	C9	C13	2.3°	0.2°
N2	C10	C9	N1	162.8°	179.7°
C10	N2	C11	H8	179.5°	180.0°
C11	C12	C13	H10	180.0°	179.7°
C11	C12	C13	C9	2.2°	0.5°
C11	C12	C13	C14	167.5°	180.0°
C10	C9	C13	C12	3.0°	0.5°
C10	C9	C13	N1	164.2°	179.9°
C10	C9	C13	C14	166.3°	180.0°
C10	C9	N1	C8	132.0°	24.7°
C10	C9	N1	H1	48.0°	155.6°
C12	C13	C9	C14	169.4°	179.5°
C12	C13	C9	N1	161.1°	179.5°
C13	C12	C11	H8	179.6°	179.7°
C12	C13	C14	H11	95.1°	90.5°
C12	C13	C14	H12	144.8°	29.5°
C12	C13	C14	H13	24.8°	149.4°
C13	C9	N1	C8	32.3°	155.3°
C13	C9	N1	H1	147.7°	24.5°
C13	C9	C10	H4	177.7°	180.0°
C9	C13	C12	H10	177.9°	179.8°
C9	C13	C14	H11	95.7°	90.0°
C9	C13	C14	H12	24.3°	150.0°
C9	C13	C14	H13	144.3°	30.1°
N1	C9	C13	C14	29.5°	0.0°
C9	N1	C8	H1	180.0°	179.7°
C9	N1	C8	O1	16.4°	5.4°
C9	N1	C8	C7	169.7°	174.6°
N1	C9	C10	H4	17.2°	0.0°
C14	C13	C12	H10	12.5°	0.3°
C13	C14	H11	H12	120.0°	120.0°
C13	C14	H11	H13	120.0°	120.0°
C13	C14	H12	H13	120.0°	120.0°
N1	C8	O1	C7	173.6°	180.0°
N1	C8	C7	C6	40.2°	80.0°
N1	C8	C7	N	166.8°	160.0°
N1	C8	C7	H3	78.2°	40.0°
O1	C8	C7	C6	145.6°	100.0°
O1	C8	C7	N	19.0°	20.0°
O1	C8	N1	H1	163.6°	174.4°
O1	C8	C7	H3	96.0°	139.9°
C8	C7	C6	C5	114.5°	100.0°
C8	C7	C6	N	123.6°	120.0°
C8	C7	C6	H3	118.4°	120.1°
C8	C7	N	H3	114.5°	120.0°
C8	C7	C6	C1	71.6°	80.0°
C7	C8	N1	H1	10.3°	5.7°
C8	C7	N	H5	180.0°	60.0°
C8	C7	N	H6	60.0°	64.0°
C6	C5	C4	H2	180.0°	180.0°
C5	C6	C7	C1	174.0°	180.0°
C5	C6	C7	N	121.9°	20.0°
C6	C5	C4	BR	171.5°	179.8°
C6	C5	C4	C3	3.0°	0.0°
C5	C6	C1	O	179.4°	179.9°
C5	C6	C1	C2	0.5°	0.0°
C5	C6	C7	H3	3.9°	139.9°
C4	C5	C6	C7	171.8°	180.0°
C5	C4	BR	C3	174.6°	179.7°
C4	C5	C6	C1	2.3°	0.0°
C5	C4	C3	C2	1.7°	0.0°
C5	C4	C3	H17	178.3°	180.0°
C6	C7	N	H3	117.6°	120.0°
C7	C6	C1	O	6.5°	0.1°
C7	C6	C1	C2	173.6°	180.0°
C7	C6	C5	H2	8.2°	0.0°
C6	C7	N	H5	52.1°	60.0°
C6	C7	N	H6	67.9°	176.0°
N	C7	C6	C1	52.0°	160.0°
C7	N	H5	H6	120.0°	124.0°
BR	C4	C3	C2	172.8°	179.7°
BR	C4	C5	H2	8.6°	0.3°
BR	C4	C3	H17	7.3°	0.3°
C6	C1	O	C2	179.9°	179.9°
C6	C1	C2	C3	0.8°	0.0°
C6	C1	O	C	168.1°	180.0°
C1	C6	C5	H2	177.7°	180.0°
C1	C6	C7	H3	170.1°	40.1°
C6	C1	C2	H9	179.2°	180.0°
C4	C3	C2	C1	0.2°	0.0°
C4	C3	C2	H17	180.0°	179.9°
C3	C4	C5	H2	177.0°	180.0°
C4	C3	C2	H9	179.8°	180.0°
O	C1	C2	C3	179.3°	180.0°
O	C1	C2	H9	0.7°	0.0°
C1	O	C	H14	180.0°	180.0°
C1	O	C	H15	60.0°	60.0°
C1	O	C	H16	60.0°	60.0°
C1	C2	C3	H9	180.0°	180.0°
C2	C1	O	C	11.7°	0.0°
C1	C2	C3	H17	179.8°	179.9°
O	C	H14	H15	120.0°	120.0°
O	C	H14	H16	120.0°	120.0°
O	C	H15	H16	120.0°	120.0°
H3	C7	N	H5	65.5°	180.0°
H3	C7	N	H6	174.5°	56.0°
H8	C11	C12	H10	0.4°	0.0°
H9	C2	C3	H17	0.2°	0.1°
H11	C14	H12	H13	120.0°	120.0°
H14	C	H15	H16	120.0°	120.0°

Release date:	2023-11-08
Definition date:	2023-08-15
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GD1