MY2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	sing	1.53Å	1.54Å
C2	C	sing	1.51Å	1.53Å
C2	H2C1	sing	1.09Å	1.10Å
C2	H2C2	sing	1.09Å	1.10Å
C3	C4	sing	1.51Å	1.50Å
C3	O57	sing	1.43Å	1.44Å
C3	H3	sing	1.09Å	1.10Å
C4	O5	doub	1.21Å	1.24Å
C4	O6	sing	1.34Å	1.37Å
O6	C9	sing	1.45Å	1.47Å
C	O	doub	1.21Å	1.23Å
C	N9	sing	1.35Å	1.37Å
N9	C10	sing	1.46Å	1.49Å
N9	N	sing	1.37Å	1.45Å
C10	C18	sing	1.51Å	1.47Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C12	C13	sing	1.38Å	1.46Å	Aromatic
C12	C17	doub	1.38Å	1.47Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C14	doub	1.38Å	1.47Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	sing	1.38Å	1.47Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	doub	1.38Å	1.47Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C17	sing	1.38Å	1.47Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C9	sing	1.51Å	1.53Å
C18	O19	doub	1.21Å	1.25Å
C18	O20	sing	1.34Å	1.26Å
C9	H9C1	sing	1.09Å	1.10Å
C9	H9C2	sing	1.09Å	1.10Å
N	H	sing	1.01Å	1.00Å
N	H2	sing	1.01Å	1.00Å
O20	H20	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)
C3	C2	C	117.1°	109.5°
C3	C2	H2C1	105.2°	109.5°
C3	C2	H2C2	107.0°	109.5°
C2	C3	C4	108.2°	109.5°
C2	C3	O57	110.0°	109.5°
C2	C3	H3	109.6°	109.5°
C	C2	H2C1	105.2°	109.4°
C	C2	H2C2	107.0°	109.4°
C2	C	O	117.1°	120.0°
C2	C	N9	120.3°	120.0°
H2C1	C2	H2C2	115.7°	109.5°
C4	C3	O57	108.5°	109.4°
C4	C3	H3	111.1°	109.5°
C3	C4	O5	120.2°	120.0°
C3	C4	O6	115.6°	120.0°
O57	C3	H3	109.3°	109.5°
C3	O57	H57	109.5°	106.8°
O5	C4	O6	124.2°	120.0°
C4	O6	C9	122.4°	120.0°
O6	C9	C17	111.9°	109.4°
O6	C9	H9C1	108.1°	109.5°
O6	C9	H9C2	108.6°	109.5°
O	C	N9	122.6°	120.0°
C	N9	C10	118.5°	120.0°
C	N9	N	120.8°	120.0°
C10	N9	N	120.7°	120.0°
N9	C10	C18	117.8°	109.5°
N9	C10	H101	104.9°	109.5°
N9	C10	H102	106.7°	109.5°
N9	N	H	109.4°	106.7°
N9	N	H2	109.5°	106.7°
C18	C10	H101	104.8°	109.5°
C18	C10	H102	106.8°	109.4°
C10	C18	O19	118.8°	120.0°
C10	C18	O20	116.5°	120.0°
H101	C10	H102	116.3°	109.5°
C13	C12	C17	120.2°	120.0°
C13	C12	H12	119.9°	120.0°
C12	C13	C14	120.3°	120.0°
C12	C13	H13	119.8°	120.0°
C17	C12	H12	119.9°	120.0°
C12	C17	C16	119.6°	120.0°
C12	C17	C9	119.8°	120.0°
C14	C13	H13	119.8°	119.9°
C13	C14	C15	119.8°	120.0°
C13	C14	H14	120.1°	120.0°
C15	C14	H14	120.1°	120.0°
C14	C15	C16	119.9°	120.0°
C14	C15	H15	120.1°	120.0°
C16	C15	H15	120.1°	120.0°
C15	C16	C17	120.2°	120.0°
C15	C16	H16	119.9°	120.0°
C17	C16	H16	119.9°	120.0°
C16	C17	C9	120.5°	120.0°
C17	C9	H9C1	108.1°	109.5°
C17	C9	H9C2	108.7°	109.5°
O19	C18	O20	124.7°	120.0°
C18	O20	H20	109.5°	120.0°
H9C1	C9	H9C2	111.4°	109.5°
H	N	H2	109.5°	106.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	C	H2C1	116.4°	120.0°
C3	C2	C	H2C2	120.0°	120.0°
C3	C2	H2C1	H2C2	117.8°	120.1°
C2	C3	C4	O57	119.4°	120.0°
C2	C3	C4	H3	120.4°	120.0°
C2	C3	O57	H3	120.4°	120.1°
C2	C3	C4	O5	76.6°	115.0°
C2	C3	C4	O6	103.4°	65.0°
C3	C2	C	O	47.2°	0.0°
C3	C2	C	N9	133.7°	180.0°
C2	C3	O57	H57	109.9°	60.0°
C	C2	H2C1	H2C2	117.8°	120.0°
C	C2	C3	C4	179.8°	175.0°
C	C2	C3	O57	61.8°	65.0°
C	C2	C3	H3	58.5°	55.0°
C2	C	O	N9	179.0°	180.0°
C2	C	N9	C10	178.6°	180.0°
C2	C	N9	N	0.6°	0.0°
H2C1	C2	C3	C4	63.8°	55.1°
H2C1	C2	C3	O57	54.6°	175.0°
H2C1	C2	C3	H3	174.9°	64.9°
H2C1	C2	C	O	163.7°	120.0°
H2C1	C2	C	N9	17.3°	60.0°
H2C2	C2	C3	C4	59.8°	65.0°
H2C2	C2	C3	O57	178.2°	55.0°
H2C2	C2	C3	H3	61.6°	175.0°
H2C2	C2	C	O	72.8°	120.0°
H2C2	C2	C	N9	106.3°	60.0°
C4	C3	O57	H3	121.4°	120.0°
C3	C4	O5	O6	179.9°	180.0°
C3	C4	O6	C9	180.0°	180.0°
C4	C3	O57	H57	131.9°	60.0°
O57	C3	C4	O5	42.8°	5.0°
O57	C3	C4	O6	137.3°	175.0°
H3	C3	C4	O5	163.0°	125.0°
H3	C3	C4	O6	17.0°	55.0°
H3	C3	O57	H57	10.5°	180.0°
O5	C4	O6	C9	0.1°	0.0°
C4	O6	C9	C17	176.3°	180.0°
C4	O6	C9	H9C1	57.3°	60.0°
C4	O6	C9	H9C2	63.7°	60.0°
O6	C9	C17	C12	133.0°	90.0°
O6	C9	C17	C16	47.4°	90.3°
O6	C9	C17	H9C1	119.0°	120.0°
O6	C9	C17	H9C2	120.0°	120.0°
O6	C9	H9C1	H9C2	119.3°	120.0°
O	C	N9	C10	0.4°	0.0°
O	C	N9	N	179.6°	180.0°
C	N9	C10	N	179.2°	180.0°
C	N9	C10	C18	124.1°	90.0°
C	N9	C10	H101	8.1°	150.0°
C	N9	C10	H102	115.9°	30.0°
C	N9	N	H	2.7°	0.0°
C	N9	N	H2	117.3°	113.8°
N9	C10	C18	H101	116.1°	120.0°
N9	C10	C18	H102	120.0°	120.0°
N9	C10	H101	H102	117.6°	120.0°
N9	C10	C18	O19	38.7°	0.1°
N9	C10	C18	O20	141.9°	180.0°
C10	N9	N	H	176.5°	180.0°
C10	N9	N	H2	63.5°	66.2°
N	N9	C10	C18	56.6°	90.0°
N	N9	C10	H101	172.7°	30.1°
N	N9	C10	H102	63.4°	150.1°
N9	N	H	H2	120.0°	113.8°
C18	C10	H101	H102	117.6°	119.9°
C10	C18	O19	O20	179.3°	179.9°
C10	C18	O20	H20	179.3°	180.0°
H101	C10	C18	O19	77.4°	120.0°
H101	C10	C18	O20	102.0°	59.9°
H102	C10	C18	O19	158.7°	120.0°
H102	C10	C18	O20	22.0°	60.1°
C13	C12	C17	H12	180.0°	179.9°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.1°	0.0°
C12	C13	C14	H14	179.9°	180.0°
C13	C12	C17	C16	0.1°	0.3°
C13	C12	C17	C9	179.5°	180.0°
C17	C12	C13	C14	0.0°	0.1°
C17	C12	C13	H13	180.0°	180.0°
C12	C17	C16	C15	0.0°	0.5°
C12	C17	C16	C9	179.6°	179.7°
C12	C17	C16	H16	180.0°	179.9°
C12	C17	C9	H9C1	14.1°	30.0°
C12	C17	C9	H9C2	107.0°	150.0°
H12	C12	C13	C14	180.0°	180.0°
H12	C12	C13	H13	0.0°	0.0°
H12	C12	C17	C16	180.0°	179.7°
H12	C12	C17	C9	0.4°	0.1°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.2°	0.2°
C13	C14	C15	H15	179.8°	180.0°
H13	C13	C14	C15	179.9°	180.0°
H13	C13	C14	H14	0.1°	0.1°
C14	C15	C16	H15	180.0°	179.8°
C14	C15	C16	C17	0.1°	0.5°
C14	C15	C16	H16	179.9°	180.0°
H14	C14	C15	C16	179.9°	179.9°
H14	C14	C15	H15	0.2°	0.0°
C15	C16	C17	H16	180.0°	179.6°
C15	C16	C17	C9	179.6°	179.8°
H15	C15	C16	C17	179.9°	179.7°
H15	C15	C16	H16	0.2°	0.1°
C16	C17	C9	H9C1	166.3°	149.7°
C16	C17	C9	H9C2	72.6°	29.7°
H16	C16	C17	C9	0.4°	0.2°
C17	C9	H9C1	H9C2	119.4°	120.0°
O19	C18	O20	H20	0.0°	0.1°

Definition date:	2006-05-22
Last modified:	2024-09-27
Release status:	REL
Processing site:	EBI