MY3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.44Å	Aromatic
C1	C6	doub	1.38Å	1.45Å	Aromatic
C1	C7	sing	1.51Å	1.54Å
C2	C3	doub	1.38Å	1.45Å	Aromatic
C2	H20	sing	1.08Å	1.08Å
N	N2	sing	1.37Å	1.45Å
N	H	sing	1.01Å	1.00Å
N	H2	sing	1.01Å	1.00Å
C3	C4	sing	1.38Å	1.45Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.38Å	1.44Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	sing	1.38Å	1.45Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	N3	sing	1.46Å	1.48Å
C7	H7C1	sing	1.09Å	1.10Å
C7	H7C2	sing	1.09Å	1.10Å
C9	C10	sing	1.53Å	1.54Å
C9	C15	sing	1.51Å	1.50Å
C9	O57	sing	1.43Å	1.43Å
C9	H9	sing	1.09Å	1.10Å
C10	C	sing	1.51Å	1.52Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C	N2	sing	1.35Å	1.37Å
C	O	doub	1.21Å	1.23Å
C15	N3	sing	1.35Å	1.38Å
C15	O4	doub	1.21Å	1.24Å
C12	C13	sing	1.51Å	1.48Å
C12	N2	sing	1.46Å	1.48Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C13	O7	doub	1.21Å	1.25Å
C13	O8	sing	1.34Å	1.26Å
N3	HN3	sing	0.97Å	1.00Å
O8	H8	sing	0.97Å	0.95Å
O57	H57	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.5°	120.0°
C2	C1	C7	120.4°	120.0°
C1	C2	C3	120.1°	120.0°
C1	C2	H20	120.0°	120.0°
C6	C1	C7	120.1°	120.0°
C1	C6	C5	120.5°	120.0°
C1	C6	H6	119.8°	120.0°
C1	C7	N3	113.1°	109.4°
C1	C7	H7C1	108.3°	109.5°
C1	C7	H7C2	108.3°	109.5°
C3	C2	H20	119.9°	120.0°
C2	C3	C4	120.2°	120.0°
C2	C3	H3	119.9°	120.0°
N2	N	H	109.5°	110.9°
N2	N	H2	109.4°	111.0°
N	N2	C	119.8°	120.0°
N	N2	C12	121.8°	120.1°
H	N	H2	109.4°	111.0°
C4	C3	H3	119.9°	120.0°
C3	C4	C5	119.9°	120.0°
C3	C4	H4	120.1°	120.0°
C5	C4	H4	120.1°	120.0°
C4	C5	C6	119.9°	120.0°
C4	C5	H5	120.1°	120.0°
C6	C5	H5	120.1°	120.0°
C5	C6	H6	119.8°	120.0°
N3	C7	H7C1	108.3°	109.5°
N3	C7	H7C2	108.3°	109.5°
C7	N3	C15	122.8°	120.0°
C7	N3	HN3	118.6°	120.1°
H7C1	C7	H7C2	110.6°	109.5°
C10	C9	C15	108.0°	109.5°
C10	C9	O57	109.5°	109.5°
C10	C9	H9	110.2°	109.5°
C9	C10	C	117.1°	109.5°
C9	C10	H101	107.0°	109.5°
C9	C10	H102	107.0°	109.5°
C15	C9	O57	108.7°	109.4°
C15	C9	H9	110.9°	109.5°
C9	C15	N3	115.4°	120.0°
C9	C15	O4	120.4°	120.0°
O57	C9	H9	109.5°	109.5°
C9	O57	H57	109.5°	114.1°
C	C10	H101	107.0°	109.5°
C	C10	H102	107.0°	109.5°
C10	C	N2	120.1°	120.0°
C10	C	O	117.3°	120.0°
H101	C10	H102	111.8°	109.4°
N2	C	O	122.6°	120.0°
C	N2	C12	118.4°	120.0°
N3	C15	O4	124.1°	120.0°
C15	N3	HN3	118.6°	120.0°
C13	C12	N2	117.1°	109.5°
C13	C12	H121	107.0°	109.5°
C13	C12	H122	107.0°	109.4°
C12	C13	O7	118.8°	120.0°
C12	C13	O8	116.7°	120.0°
N2	C12	H121	107.0°	109.5°
N2	C12	H122	107.0°	109.5°
H121	C12	H122	111.8°	109.5°
O7	C13	O8	124.5°	120.0°
C13	O8	H8	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C7	180.0°	179.7°
C1	C2	C3	H20	180.0°	180.0°
C1	C2	C3	C4	0.0°	0.0°
C1	C2	C3	H3	180.0°	179.9°
C2	C1	C6	C5	0.0°	0.0°
C2	C1	C6	H6	180.0°	180.0°
C2	C1	C7	N3	76.8°	90.0°
C2	C1	C7	H7C1	163.2°	150.0°
C2	C1	C7	H7C2	43.2°	30.0°
C6	C1	C2	C3	0.0°	0.0°
C6	C1	C2	H20	179.9°	180.0°
C1	C6	C5	C4	0.0°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	H5	180.0°	180.0°
C6	C1	C7	N3	103.1°	90.3°
C6	C1	C7	H7C1	16.9°	29.6°
C6	C1	C7	H7C2	136.8°	149.7°
C7	C1	C2	C3	179.9°	179.7°
C7	C1	C2	H20	0.1°	0.3°
C7	C1	C6	C5	179.9°	179.7°
C7	C1	C6	H6	0.0°	0.3°
C1	C7	N3	H7C1	120.0°	119.9°
C1	C7	N3	H7C2	120.0°	120.0°
C1	C7	H7C1	H7C2	118.5°	120.0°
C1	C7	N3	C15	75.4°	180.0°
C1	C7	N3	HN3	104.6°	0.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.0°	0.0°
C2	C3	C4	H4	180.0°	179.9°
H20	C2	C3	C4	180.0°	180.0°
H20	C2	C3	H3	0.0°	0.1°
N2	N	H	H2	120.0°	123.9°
N	N2	C	C10	1.1°	0.0°
N	N2	C	C12	178.4°	180.0°
N	N2	C	O	178.5°	179.9°
N	N2	C12	C13	54.5°	90.0°
N	N2	C12	H121	174.5°	150.0°
N	N2	C12	H122	65.5°	29.9°
H	N	N2	C	180.0°	180.0°
H	N	N2	C12	1.7°	0.0°
H2	N	N2	C	60.0°	56.1°
H2	N	N2	C12	121.6°	123.9°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.0°	0.0°
C3	C4	C5	H5	180.0°	180.0°
H3	C3	C4	C5	180.0°	180.0°
H3	C3	C4	H4	0.0°	0.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	H6	180.0°	180.0°
H4	C4	C5	C6	180.0°	179.9°
H4	C4	C5	H5	0.0°	0.0°
H5	C5	C6	H6	0.0°	0.0°
N3	C7	H7C1	H7C2	118.5°	120.1°
C7	N3	C15	C9	179.4°	180.0°
C7	N3	C15	HN3	180.0°	179.9°
C7	N3	C15	O4	0.1°	0.1°
H7C1	C7	N3	C15	44.6°	60.1°
H7C1	C7	N3	HN3	135.4°	120.0°
H7C2	C7	N3	C15	164.6°	60.0°
H7C2	C7	N3	HN3	15.4°	119.9°
C10	C9	C15	O57	118.7°	120.0°
C10	C9	C15	H9	120.8°	120.0°
C10	C9	O57	H9	120.9°	120.0°
C9	C10	C	H101	120.0°	120.0°
C9	C10	C	H102	120.0°	120.0°
C9	C10	H101	H102	116.9°	120.0°
C9	C10	C	N2	142.8°	180.0°
C9	C10	C	O	39.6°	0.1°
C10	C9	C15	N3	112.7°	65.0°
C10	C9	C15	O4	66.8°	115.0°
C10	C9	O57	H57	97.2°	60.0°
C15	C9	O57	H9	121.3°	120.0°
C15	C9	C10	C	178.5°	175.0°
C15	C9	C10	H101	61.5°	65.0°
C15	C9	C10	H102	58.5°	55.0°
C9	C15	N3	O4	179.5°	180.0°
C9	C15	N3	HN3	0.6°	0.1°
C15	C9	O57	H57	20.6°	60.0°
O57	C9	C10	C	63.3°	65.0°
O57	C9	C10	H101	56.7°	55.0°
O57	C9	C10	H102	176.7°	174.9°
O57	C9	C15	N3	128.6°	175.0°
O57	C9	C15	O4	51.9°	5.0°
H9	C9	C10	C	57.2°	55.0°
H9	C9	C10	H101	177.2°	175.0°
H9	C9	C10	H102	62.8°	65.0°
H9	C9	C15	N3	8.2°	55.0°
H9	C9	C15	O4	172.3°	125.0°
H9	C9	O57	H57	141.9°	180.0°
C	C10	H101	H102	116.9°	120.0°
C10	C	N2	O	177.5°	179.9°
C10	C	N2	C12	177.3°	180.0°
H101	C10	C	N2	22.8°	60.0°
H101	C10	C	O	159.6°	120.0°
H102	C10	C	N2	97.2°	60.0°
H102	C10	C	O	80.4°	120.0°
C	N2	C12	C13	127.2°	90.0°
C	N2	C12	H121	7.2°	30.0°
C	N2	C12	H122	112.9°	150.0°
O	C	N2	C12	0.2°	0.0°
O4	C15	N3	HN3	179.9°	180.0°
C13	C12	N2	H121	120.0°	120.0°
C13	C12	N2	H122	120.0°	119.9°
C13	C12	H121	H122	116.9°	119.9°
C12	C13	O7	O8	178.7°	179.9°
C12	C13	O8	H8	178.7°	180.0°
N2	C12	H121	H122	116.9°	120.0°
N2	C12	C13	O7	34.2°	0.1°
N2	C12	C13	O8	146.9°	180.0°
H121	C12	C13	O7	85.8°	120.0°
H121	C12	C13	O8	93.1°	59.9°
H122	C12	C13	O7	154.2°	120.0°
H122	C12	C13	O8	26.9°	60.0°
O7	C13	O8	H8	0.0°	0.0°

Definition date:	2006-05-22
Last modified:	2023-11-03
Release status:	REL
Processing site:	EBI